#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:15:31 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178427 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/48/4024803.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_4024803
loop_
_publ_author_name
'John P. Clare'
'Anna Statnikov'
'Vincent Lynch'
'Andrew L. Sargent'
'John W. Sibert'
_publ_section_title
;
"Wurster-Type" Ureas as Redox-Active Receptors for Anions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6637
_journal_page_last               6646
_journal_paper_doi               10.1021/jo9011392
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C17 H22 N4 O'
_chemical_formula_weight         298.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 126.232(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   36.9809(13)
_cell_length_b                   9.4549(7)
_cell_length_c                   21.9873(11)
_cell_measurement_reflns_used    6757
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     6201.3(6)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω-scans
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10237
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         5468
_refine_ls_number_restraints     780
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+9.7055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.2281
_reflns_number_gt                2212
_reflns_number_total             5468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo9011392_si_002.cif
_cod_data_source_block           js32dis
_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      C2/c
_cod_database_code               4024803
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.74892(9) 0.1565(3) 0.74697(15) 0.0326(9) Uani 1 1 d . . .
N1 N 0.75851(12) -0.0526(3) 0.8075(2) 0.0320(10) Uani 1 1 d . A .
H1A H 0.7520 -0.1433 0.7998 0.038 Uiso 1 1 calc R . .
N2 N 0.73387(13) -0.0534(3) 0.6856(2) 0.0379(11) Uani 1 1 d . B .
H2A H 0.7371 -0.1457 0.6918 0.045 Uiso 1 1 calc R . .
N3 N 0.84655(16) 0.1237(4) 1.1090(3) 0.0530(13) Uani 1 1 d . . .
N4 N 0.65643(13) 0.1323(4) 0.3878(2) 0.0366(10) Uani 1 1 d . . .
C1 C 0.74705(13) 0.0264(4) 0.7467(2) 0.0265(12) Uani 1 1 d . . .
C2 C 0.78002(14) -0.0019(4) 0.8823(2) 0.0273(11) Uani 1 1 d D . .
C5 C 0.82403(15) 0.0817(4) 1.0343(3) 0.0322(12) Uani 1 1 d D . .
C3 C 0.80989(14) -0.0926(4) 0.9411(2) 0.0274(11) Uani 0.89 1 d PDU A 1
H3 H 0.8156 -0.1836 0.9302 0.033 Uiso 0.89 1 calc PR A 1
C4 C 0.83124(16) -0.0514(4) 1.0152(3) 0.0309(11) Uani 0.89 1 d PDU A 1
H4 H 0.8514 -0.1152 1.0544 0.037 Uiso 0.89 1 calc PR A 1
C6 C 0.79265(14) 0.1692(4) 0.9740(2) 0.0296(11) Uani 0.89 1 d PDU A 1
H6 H 0.7863 0.2594 0.9845 0.036 Uiso 0.89 1 calc PR A 1
C7 C 0.77077(15) 0.1283(4) 0.8997(3) 0.0281(11) Uani 0.89 1 d PDU A 1
H7 H 0.7493 0.1894 0.8603 0.034 Uiso 0.89 1 calc PR A 1
C31 C 0.8268(3) 0.004(2) 0.9327(14) 0.034(5) Uiso 0.11 1 d PDU A 2
H31 H 0.8442 -0.0208 0.9154 0.041 Uiso 0.11 1 calc PR A 2
C41 C 0.8485(10) 0.045(2) 1.0071(17) 0.035(5) Uiso 0.11 1 d PDU A 2
H41 H 0.8803 0.0473 1.0399 0.042 Uiso 0.11 1 calc PR A 2
C61 C 0.7775(3) 0.075(2) 0.9833(13) 0.032(5) Uiso 0.11 1 d PDU A 2
H61 H 0.7601 0.0994 1.0006 0.038 Uiso 0.11 1 calc PR A 2
C71 C 0.7553(9) 0.035(2) 0.9090(16) 0.032(5) Uiso 0.11 1 d PDU A 2
H71 H 0.7235 0.0322 0.8763 0.038 Uiso 0.11 1 calc PR A 2
C8 C 0.71506(14) 0.0012(4) 0.6117(2) 0.0301(11) Uani 1 1 d D . .
C11 C 0.67600(14) 0.0878(4) 0.4621(3) 0.0290(11) Uani 1 1 d D . .
C9 C 0.66859(14) 0.0167(4) 0.5598(2) 0.0289(11) Uani 0.89 1 d PDU B 1
H9 H 0.6499 -0.0024 0.5752 0.035 Uiso 0.89 1 calc PR B 1
C10 C 0.64947(16) 0.0594(4) 0.4867(3) 0.0304(11) Uani 0.89 1 d PDU B 1
H10 H 0.6178 0.0695 0.4526 0.037 Uiso 0.89 1 calc PR B 1
C12 C 0.72266(14) 0.0759(4) 0.5154(2) 0.0327(12) Uani 0.89 1 d PDU B 1
H12 H 0.7416 0.0974 0.5007 0.039 Uiso 0.89 1 calc PR B 1
C13 C 0.74161(16) 0.0335(4) 0.5886(3) 0.0318(12) Uani 0.89 1 d PDU B 1
H13 H 0.7733 0.0266 0.6234 0.038 Uiso 0.89 1 calc PR B 1
C91 C 0.6858(6) -0.091(3) 0.5530(12) 0.042(5) Uiso 0.11 1 d PDU B 2
H91 H 0.6787 -0.1813 0.5621 0.050 Uiso 0.11 1 calc PR B 2
C101 C 0.6675(9) -0.0436(15) 0.4807(19) 0.037(5) Uiso 0.11 1 d PDU B 2
H101 H 0.6476 -0.1056 0.4402 0.044 Uiso 0.11 1 calc PR B 2
C121 C 0.7056(5) 0.173(3) 0.5239(11) 0.031(5) Uiso 0.11 1 d PDU B 2
H121 H 0.7128 0.2639 0.5148 0.037 Uiso 0.11 1 calc PR B 2
C131 C 0.7252(8) 0.1336(13) 0.5977(17) 0.032(5) Uiso 0.11 1 d PDU B 2
H131 H 0.7453 0.1953 0.6382 0.038 Uiso 0.11 1 calc PR B 2
C14 C 0.88262(19) 0.0406(6) 1.1675(3) 0.0662(17) Uani 1 1 d . . .
H14A H 0.8711 -0.0500 1.1709 0.099 Uiso 1 1 calc R A .
H14B H 0.8973 0.0911 1.2156 0.099 Uiso 1 1 calc R . .
H14C H 0.9043 0.0236 1.1564 0.099 Uiso 1 1 calc R . .
C15 C 0.8359(2) 0.2498(5) 1.1282(3) 0.0649(16) Uani 1 1 d . . .
H15A H 0.8402 0.3295 1.1045 0.097 Uiso 1 1 calc R A .
H15B H 0.8555 0.2615 1.1831 0.097 Uiso 1 1 calc R . .
H15C H 0.8046 0.2469 1.1105 0.097 Uiso 1 1 calc R . .
C16 C 0.68278(17) 0.1394(5) 0.3591(3) 0.0544(14) Uani 1 1 d . . .
H16A H 0.7102 0.1933 0.3942 0.082 Uiso 1 1 calc R B .
H16B H 0.6654 0.1861 0.3098 0.082 Uiso 1 1 calc R . .
H16C H 0.6906 0.0434 0.3539 0.082 Uiso 1 1 calc R . .
C17 C 0.60848(16) 0.1230(5) 0.3326(3) 0.0521(14) Uani 1 1 d . . .
H17A H 0.5993 0.0236 0.3248 0.078 Uiso 1 1 calc R B .
H17B H 0.6000 0.1638 0.2848 0.078 Uiso 1 1 calc R . .
H17C H 0.5936 0.1753 0.3506 0.078 Uiso 1 1 calc R . .
O1A O 0.5000 0.1009(4) 0.2500 0.0295(11) Uani 1 2 d S . .
N1A N 0.51136(12) 0.3109(3) 0.3112(2) 0.0285(9) Uani 1 1 d . C .
H1AA H 0.5052 0.4019 0.3034 0.034 Uiso 1 1 calc R . .
N2A N 0.59693(15) 0.1346(4) 0.6112(3) 0.0498(12) Uani 1 1 d . . .
C1A C 0.5000 0.2306(6) 0.2500 0.0255(15) Uani 1 2 d S . .
C2A C 0.53209(14) 0.2601(4) 0.3856(2) 0.0261(11) Uani 1 1 d D . .
C5A C 0.57483(14) 0.1752(4) 0.5368(2) 0.0290(11) Uani 1 1 d D . .
C3A C 0.52284(15) 0.1304(4) 0.4029(3) 0.0279(11) Uani 0.89 1 d PDU C 1
H3A H 0.5015 0.0694 0.3632 0.033 Uiso 0.89 1 calc PR C 1
C4A C 0.54419(15) 0.0883(4) 0.4769(2) 0.0295(11) Uani 0.89 1 d PDU C 1
H4A H 0.5378 -0.0022 0.4870 0.035 Uiso 0.89 1 calc PR C 1
C6A C 0.58221(15) 0.3096(4) 0.5177(3) 0.0310(12) Uani 0.89 1 d PDU C 1
H6A H 0.6023 0.3733 0.5570 0.037 Uiso 0.89 1 calc PR C 1
C7A C 0.56124(15) 0.3511(4) 0.4440(2) 0.0280(11) Uani 0.89 1 d PDU C 1
H7A H 0.5668 0.4425 0.4333 0.034 Uiso 0.89 1 calc PR C 1
C32 C 0.5097(10) 0.2271(19) 0.4171(17) 0.032(5) Uiso 0.11 1 d PDU C 2
H32 H 0.4780 0.2346 0.3844 0.038 Uiso 0.11 1 calc PR C 2
C42 C 0.5281(3) 0.185(2) 0.4901(13) 0.032(5) Uiso 0.11 1 d PDU C 2
H42 H 0.5104 0.1637 0.5072 0.038 Uiso 0.11 1 calc PR C 2
C62 C 0.6018(8) 0.204(2) 0.5134(16) 0.031(5) Uiso 0.11 1 d PDU C 2
H62 H 0.6335 0.1956 0.5459 0.037 Uiso 0.11 1 calc PR C 2
C72 C 0.5784(3) 0.245(2) 0.4388(14) 0.033(5) Uiso 0.11 1 d PDU C 2
H72 H 0.5961 0.2659 0.4216 0.040 Uiso 0.11 1 calc PR C 2
C8A C 0.58502(19) 0.0142(5) 0.6311(3) 0.0645(16) Uani 1 1 d . . .
H8A1 H 0.5555 0.0278 0.6203 0.097 Uiso 1 1 calc R C .
H8A2 H 0.6072 -0.0042 0.6851 0.097 Uiso 1 1 calc R . .
H8A3 H 0.5839 -0.0665 0.6021 0.097 Uiso 1 1 calc R . .
C9A C 0.63461(18) 0.2156(6) 0.6699(3) 0.0632(16) Uani 1 1 d . . .
H9A1 H 0.6539 0.2404 0.6546 0.095 Uiso 1 1 calc R C .
H9A2 H 0.6518 0.1594 0.7163 0.095 Uiso 1 1 calc R . .
H9A3 H 0.6239 0.3023 0.6789 0.095 Uiso 1 1 calc R . .
O1B O 0.5000 0.5965(4) 0.2500 0.0337(11) Uani 1 2 d S . .
N1B N 0.51418(14) 0.8067(3) 0.3120(2) 0.0391(11) Uani 1 1 d . D .
H1BA H 0.5110 0.8990 0.3062 0.047 Uiso 1 1 calc R . .
N2B N 0.59369(13) 0.6294(4) 0.6102(2) 0.0365(10) Uani 1 1 d . . .
C1B C 0.5000 0.7288(6) 0.2500 0.0295(16) Uani 1 2 d S . .
C2B C 0.53386(14) 0.7530(4) 0.3860(2) 0.0299(11) Uani 1 1 d D . .
C5B C 0.57397(13) 0.6708(4) 0.5362(2) 0.0270(11) Uani 1 1 d D . .
C3B C 0.50807(16) 0.7183(4) 0.4101(3) 0.0329(12) Uani 0.89 1 d PDU D 1
H3B H 0.4763 0.7222 0.3753 0.039 Uiso 0.89 1 calc PR D 1
C4B C 0.52720(14) 0.6781(4) 0.4835(2) 0.0302(11) Uani 0.89 1 d PDU D 1
H4B H 0.5086 0.6552 0.4986 0.036 Uiso 0.89 1 calc PR D 1
C6B C 0.60016(16) 0.7043(4) 0.5117(3) 0.0305(11) Uani 0.89 1 d PDU D 1
H6B H 0.6319 0.6996 0.5462 0.037 Uiso 0.89 1 calc PR D 1
C7B C 0.58040(15) 0.7443(4) 0.4379(3) 0.0315(11) Uani 0.89 1 d PDU D 1
H7B H 0.5988 0.7663 0.4222 0.038 Uiso 0.89 1 calc PR D 1
C33 C 0.5253(8) 0.6218(14) 0.4040(17) 0.027(4) Uiso 0.11 1 d PDU D 2
H33 H 0.5053 0.5590 0.3641 0.033 Uiso 0.11 1 calc PR D 2
C43 C 0.5446(5) 0.579(2) 0.4774(11) 0.031(5) Uiso 0.11 1 d PDU D 2
H43 H 0.5379 0.4887 0.4875 0.037 Uiso 0.11 1 calc PR D 2
C63 C 0.5829(8) 0.8028(14) 0.5191(17) 0.028(5) Uiso 0.11 1 d PDU D 2
H63 H 0.6030 0.8656 0.5589 0.034 Uiso 0.11 1 calc PR D 2
C73 C 0.5632(5) 0.844(2) 0.4454(12) 0.035(5) Uiso 0.11 1 d PDU D 2
H73 H 0.5697 0.9341 0.4351 0.042 Uiso 0.11 1 calc PR D 2
C8B C 0.64134(17) 0.6385(5) 0.6650(3) 0.0537(14) Uani 1 1 d . . .
H8B1 H 0.6562 0.5848 0.6474 0.080 Uiso 1 1 calc R D .
H8B2 H 0.6498 0.5992 0.7130 0.080 Uiso 1 1 calc R . .
H8B3 H 0.6507 0.7378 0.6722 0.080 Uiso 1 1 calc R . .
C9B C 0.56674(18) 0.6148(6) 0.6373(3) 0.0608(15) Uani 1 1 d . . .
H9B1 H 0.5516 0.7045 0.6308 0.091 Uiso 1 1 calc R D .
H9B2 H 0.5860 0.5893 0.6908 0.091 Uiso 1 1 calc R . .
H9B3 H 0.5443 0.5405 0.6086 0.091 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'
O O 0.0106 0.0060 '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'
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
C1 N1 C2 126.0(3) . . ?
C1 N1 H1A 117.0 . . ?
C2 N1 H1A 117.0 . . ?
C1 N2 C8 124.9(3) . . ?
C1 N2 H2A 117.6 . . ?
C8 N2 H2A 117.6 . . ?
C5 N3 C15 121.5(4) . . ?
C5 N3 C14 119.9(4) . . ?
C15 N3 C14 118.6(5) . . ?
C11 N4 C16 120.4(4) . . ?
C11 N4 C17 119.5(4) . . ?
C16 N4 C17 116.6(4) . . ?
O1 C1 N2 123.2(4) . . ?
O1 C1 N1 123.9(4) . . ?
N2 C1 N1 112.9(4) . . ?
C71 C2 C7 48.1(8) . . ?
C71 C2 C3 96.9(11) . . ?
C7 C2 C3 118.6(4) . . ?
C71 C2 C31 118.0(19) . . ?
C7 C2 C31 97.9(11) . . ?
C3 C2 C31 50.1(9) . . ?
C71 C2 N1 121.0(13) . . ?
C7 C2 N1 123.8(4) . . ?
C3 C2 N1 117.5(3) . . ?
C31 C2 N1 120.9(14) . . ?
N3 C5 C41 119.4(14) . . ?
N3 C5 C61 123.9(14) . . ?
C41 C5 C61 116.7(19) . . ?
N3 C5 C4 121.6(4) . . ?
C41 C5 C4 50.1(9) . . ?
C61 C5 C4 94.6(11) . . ?
N3 C5 C6 122.2(4) . . ?
C41 C5 C6 97.2(12) . . ?
C61 C5 C6 47.8(9) . . ?
C4 C5 C6 116.3(4) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 122.0(4) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C7 C6 C5 122.1(4) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C41 C31 C2 122(3) . . ?
C41 C31 H31 119.1 . . ?
C2 C31 H31 119.1 . . ?
C31 C41 C5 121(3) . . ?
C31 C41 H41 119.7 . . ?
C5 C41 H41 119.7 . . ?
C71 C61 C5 124(3) . . ?
C71 C61 H61 118.2 . . ?
C5 C61 H61 118.2 . . ?
C61 C71 C2 119(3) . . ?
C61 C71 H71 120.3 . . ?
C2 C71 H71 120.3 . . ?
C13 C8 C131 51.3(9) . . ?
C13 C8 C91 97.4(11) . . ?
C131 C8 C91 121.2(19) . . ?
C13 C8 C9 118.3(4) . . ?
C131 C8 C9 95.0(11) . . ?
C91 C8 C9 53.4(9) . . ?
C13 C8 N2 121.5(4) . . ?
C131 C8 N2 124.1(13) . . ?
C91 C8 N2 114.6(14) . . ?
C9 C8 N2 120.1(4) . . ?
C121 C11 C10 93.6(11) . . ?
C121 C11 C101 114(2) . . ?
C10 C11 C101 52.2(9) . . ?
C121 C11 N4 121.8(14) . . ?
C10 C11 N4 120.7(4) . . ?
C101 C11 N4 123.7(15) . . ?
C121 C11 C12 50.4(9) . . ?
C10 C11 C12 117.4(4) . . ?
C101 C11 C12 93.6(12) . . ?
N4 C11 C12 121.9(4) . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 120.9(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C13 C12 C11 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C8 C13 C12 120.8(4) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C101 C91 C8 117(3) . . ?
C101 C91 H91 121.7 . . ?
C8 C91 H91 121.7 . . ?
C91 C101 C11 125(3) . . ?
C91 C101 H101 117.3 . . ?
C11 C101 H101 117.3 . . ?
C131 C121 C11 123(3) . . ?
C131 C121 H121 118.3 . . ?
C11 C121 H121 118.3 . . ?
C121 C131 C8 119(3) . . ?
C121 C131 H131 120.6 . . ?
C8 C131 H131 120.6 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1A N1A C2A 125.8(3) . . ?
C1A N1A H1AA 117.1 . . ?
C2A N1A H1AA 117.1 . . ?
C8A N2A C5A 121.8(4) . . ?
C8A N2A C9A 118.4(4) . . ?
C5A N2A C9A 119.8(4) . . ?
O1A C1A N1A 123.5(2) . . ?
O1A C1A N1A 123.5(2) . 2_655 ?
N1A C1A N1A 113.0(5) . 2_655 ?
C7A C2A C3A 118.6(4) . . ?
C7A C2A C32 92.4(11) . . ?
C3A C2A C32 49.4(8) . . ?
C7A C2A C72 52.4(8) . . ?
C3A C2A C72 93.4(11) . . ?
C32 C2A C72 111(2) . . ?
C7A C2A N1A 117.0(3) . . ?
C3A C2A N1A 124.3(4) . . ?
C32 C2A N1A 125.0(14) . . ?
C72 C2A N1A 124.0(14) . . ?
N2A C5A C4A 122.6(4) . . ?
N2A C5A C62 116.1(13) . . ?
C4A C5A C62 97.2(11) . . ?
N2A C5A C42 119.8(13) . . ?
C4A C5A C42 51.7(9) . . ?
C62 C5A C42 124.1(18) . . ?
N2A C5A C6A 121.2(4) . . ?
C4A C5A C6A 116.2(4) . . ?
C62 C5A C6A 53.8(9) . . ?
C42 C5A C6A 95.5(10) . . ?
C4A C3A C2A 121.1(4) . . ?
C4A C3A H3A 119.5 . . ?
C2A C3A H3A 119.5 . . ?
C3A C4A C5A 121.6(4) . . ?
C3A C4A H4A 119.2 . . ?
C5A C4A H4A 119.2 . . ?
C7A C6A C5A 122.1(4) . . ?
C7A C6A H6A 118.9 . . ?
C5A C6A H6A 118.9 . . ?
C6A C7A C2A 120.2(4) . . ?
C6A C7A H7A 119.9 . . ?
C2A C7A H7A 119.9 . . ?
C42 C32 C2A 128(3) . . ?
C42 C32 H32 116.1 . . ?
C2A C32 H32 116.1 . . ?
C32 C42 C5A 115(3) . . ?
C32 C42 H42 122.6 . . ?
C5A C42 H42 122.6 . . ?
C72 C62 C5A 114(3) . . ?
C72 C62 H62 122.8 . . ?
C5A C62 H62 122.8 . . ?
C62 C72 C2A 128(3) . . ?
C62 C72 H72 115.9 . . ?
C2A C72 H72 115.9 . . ?
N2A C8A H8A1 109.5 . . ?
N2A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
N2A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N2A C9A H9A1 109.5 . . ?
N2A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
N2A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C1B N1B C2B 126.0(3) . . ?
C1B N1B H1BA 117.0 . . ?
C2B N1B H1BA 117.0 . . ?
C5B N2B C8B 120.1(4) . . ?
C5B N2B C9B 119.9(4) . . ?
C8B N2B C9B 117.7(4) . . ?
O1B C1B N1B 123.0(2) . . ?
O1B C1B N1B 123.0(2) . 2_655 ?
N1B C1B N1B 114.1(5) . 2_655 ?
C3B C2B C73 96.8(11) . . ?
C3B C2B C33 49.7(8) . . ?
C73 C2B C33 117.6(18) . . ?
C3B C2B C7B 118.1(4) . . ?
C73 C2B C7B 50.9(9) . . ?
C33 C2B C7B 95.3(11) . . ?
C3B C2B N1B 121.4(4) . . ?
C73 C2B N1B 116.0(13) . . ?
C33 C2B N1B 126.4(13) . . ?
C7B C2B N1B 120.3(4) . . ?
N2B C5B C6B 120.8(4) . . ?
N2B C5B C43 119.5(13) . . ?
C6B C5B C43 97.0(11) . . ?
N2B C5B C63 121.5(14) . . ?
C6B C5B C63 50.5(9) . . ?
C43 C5B C63 118.9(18) . . ?
N2B C5B C4B 121.3(4) . . ?
C6B C5B C4B 117.9(4) . . ?
C43 C5B C4B 50.3(8) . . ?
C63 C5B C4B 96.1(11) . . ?
C2B C3B C4B 121.6(4) . . ?
C2B C3B H3B 119.2 . . ?
C4B C3B H3B 119.2 . . ?
C3B C4B C5B 120.6(4) . . ?
C3B C4B H4B 119.7 . . ?
C5B C4B H4B 119.7 . . ?
C7B C6B C5B 120.7(4) . . ?
C7B C6B H6B 119.7 . . ?
C5B C6B H6B 119.7 . . ?
C6B C7B C2B 121.1(4) . . ?
C6B C7B H7B 119.5 . . ?
C2B C7B H7B 119.5 . . ?
C43 C33 C2B 123(3) . . ?
C43 C33 H33 118.5 . . ?
C2B C33 H33 118.5 . . ?
C33 C43 C5B 119(3) . . ?
C33 C43 H43 120.6 . . ?
C5B C43 H43 120.6 . . ?
C73 C63 C5B 121(3) . . ?
C73 C63 H63 119.3 . . ?
C5B C63 H63 119.3 . . ?
C63 C73 C2B 120(3) . . ?
C63 C73 H73 119.8 . . ?
C2B C73 H73 119.8 . . ?
N2B C8B H8B1 109.5 . . ?
N2B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
N2B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
N2B C9B H9B1 109.5 . . ?
N2B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
N2B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 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
O1 C1 1.232(5) . ?
N1 C1 1.362(5) . ?
N1 C2 1.422(5) . ?
N1 H1A 0.8800 . ?
N2 C1 1.355(5) . ?
N2 C8 1.432(6) . ?
N2 H2A 0.8800 . ?
N3 C5 1.389(6) . ?
N3 C15 1.397(6) . ?
N3 C14 1.422(6) . ?
N4 C11 1.404(6) . ?
N4 C16 1.441(6) . ?
N4 C17 1.443(6) . ?
C2 C71 1.390(7) . ?
C2 C7 1.390(4) . ?
C2 C3 1.393(5) . ?
C2 C31 1.400(7) . ?
C5 C41 1.393(7) . ?
C5 C61 1.394(7) . ?
C5 C4 1.402(4) . ?
C5 C6 1.404(5) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C31 C41 1.384(8) . ?
C31 H31 0.9500 . ?
C41 H41 0.9500 . ?
C61 C71 1.379(8) . ?
C61 H61 0.9500 . ?
C71 H71 0.9500 . ?
C8 C13 1.381(5) . ?
C8 C131 1.393(7) . ?
C8 C91 1.395(7) . ?
C8 C9 1.400(5) . ?
C11 C121 1.394(7) . ?
C11 C10 1.398(5) . ?
C11 C101 1.400(7) . ?
C11 C12 1.405(5) . ?
C9 C10 1.380(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C91 C101 1.383(8) . ?
C91 H91 0.9500 . ?
C101 H101 0.9500 . ?
C121 C131 1.383(8) . ?
C121 H121 0.9500 . ?
C131 H131 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O1A C1A 1.226(6) . ?
N1A C1A 1.376(4) . ?
N1A C2A 1.418(5) . ?
N1A H1AA 0.8800 . ?
N2A C8A 1.382(6) . ?
N2A C5A 1.382(6) . ?
N2A C9A 1.438(6) . ?
C1A N1A 1.376(4) 2_655 ?
C2A C7A 1.385(5) . ?
C2A C3A 1.385(4) . ?
C2A C32 1.393(7) . ?
C2A C72 1.399(7) . ?
C5A C4A 1.389(5) . ?
C5A C62 1.392(7) . ?
C5A C42 1.397(7) . ?
C5A C6A 1.415(5) . ?
C3A C4A 1.383(5) . ?
C3A H3A 0.9500 . ?
C4A H4A 0.9500 . ?
C6A C7A 1.376(5) . ?
C6A H6A 0.9500 . ?
C7A H7A 0.9500 . ?
C32 C42 1.382(8) . ?
C32 H32 0.9500 . ?
C42 H42 0.9500 . ?
C62 C72 1.382(8) . ?
C62 H62 0.9500 . ?
C72 H72 0.9500 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C9A H9A3 0.9800 . ?
O1B C1B 1.251(6) . ?
N1B C1B 1.353(4) . ?
N1B C2B 1.426(5) . ?
N1B H1BA 0.8800 . ?
N2B C5B 1.388(5) . ?
N2B C8B 1.433(6) . ?
N2B C9B 1.438(6) . ?
C1B N1B 1.353(4) 2_655 ?
C2B C3B 1.377(5) . ?
C2B C73 1.394(7) . ?
C2B C33 1.394(7) . ?
C2B C7B 1.396(5) . ?
C5B C6B 1.395(5) . ?
C5B C43 1.396(7) . ?
C5B C63 1.399(7) . ?
C5B C4B 1.403(5) . ?
C3B C4B 1.379(5) . ?
C3B H3B 0.9500 . ?
C4B H4B 0.9500 . ?
C6B C7B 1.383(5) . ?
C6B H6B 0.9500 . ?
C7B H7B 0.9500 . ?
C33 C43 1.383(8) . ?
C33 H33 0.9500 . ?
C43 H43 0.9500 . ?
C63 C73 1.382(8) . ?
C63 H63 0.9500 . ?
C73 H73 0.9500 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
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
N1A H1AA O1B 0.88 2.13 2.934(4) 151.6 .
N1 H1A O1 0.88 2.14 2.947(4) 151.4 4_646
N2 H2A O1 0.88 2.18 3.002(4) 155.0 4_646
N1B H1BA O1A 0.88 2.18 3.004(4) 156.4 1_565
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 N2 C1 O1 -8.6(7) . . . . ?
C8 N2 C1 N1 172.3(4) . . . . ?
C2 N1 C1 O1 -9.5(7) . . . . ?
C2 N1 C1 N2 169.6(4) . . . . ?
C1 N1 C2 C71 96.2(10) . . . . ?
C1 N1 C2 C7 38.5(7) . . . . ?
C1 N1 C2 C3 -145.9(4) . . . . ?
C1 N1 C2 C31 -88.0(10) . . . . ?
C15 N3 C5 C41 128.1(10) . . . . ?
C14 N3 C5 C41 -49.0(11) . . . . ?
C15 N3 C5 C61 -51.4(11) . . . . ?
C14 N3 C5 C61 131.5(10) . . . . ?
C15 N3 C5 C4 -173.1(5) . . . . ?
C14 N3 C5 C4 9.7(7) . . . . ?
C15 N3 C5 C6 6.4(8) . . . . ?
C14 N3 C5 C6 -170.7(5) . . . . ?
C71 C2 C3 C4 -48.3(11) . . . . ?
C7 C2 C3 C4 -2.7(6) . . . . ?
C31 C2 C3 C4 72.7(17) . . . . ?
N1 C2 C3 C4 -178.6(4) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
N3 C5 C4 C3 -178.3(4) . . . . ?
C41 C5 C4 C3 -74.5(18) . . . . ?
C61 C5 C4 C3 46.8(12) . . . . ?
C6 C5 C4 C3 2.2(6) . . . . ?
N3 C5 C6 C7 179.0(4) . . . . ?
C41 C5 C6 C7 47.3(12) . . . . ?
C61 C5 C6 C7 -72.4(18) . . . . ?
C4 C5 C6 C7 -1.5(7) . . . . ?
C5 C6 C7 C2 -1.3(7) . . . . ?
C71 C2 C7 C6 75.7(17) . . . . ?
C3 C2 C7 C6 3.4(6) . . . . ?
C31 C2 C7 C6 -45.1(12) . . . . ?
N1 C2 C7 C6 179.0(4) . . . . ?
C71 C2 C31 C41 0.0(3) . . . . ?
C7 C2 C31 C41 46.4(6) . . . . ?
C3 C2 C31 C41 -74.4(12) . . . . ?
N1 C2 C31 C41 -175.9(4) . . . . ?
C2 C31 C41 C5 -0.1(3) . . . . ?
N3 C5 C41 C31 -179.3(4) . . . . ?
C61 C5 C41 C31 0.2(6) . . . . ?
C4 C5 C41 C31 72.5(11) . . . . ?
C6 C5 C41 C31 -45.9(6) . . . . ?
N3 C5 C61 C71 179.2(6) . . . . ?
C41 C5 C61 C71 -0.3(9) . . . . ?
C4 C5 C61 C71 -47.4(8) . . . . ?
C6 C5 C61 C71 74.4(13) . . . . ?
C5 C61 C71 C2 0.2(9) . . . . ?
C7 C2 C71 C61 -74.6(12) . . . . ?
C3 C2 C71 C61 48.0(8) . . . . ?
C31 C2 C71 C61 -0.1(6) . . . . ?
N1 C2 C71 C61 175.9(5) . . . . ?
C1 N2 C8 C13 92.1(5) . . . . ?
C1 N2 C8 C131 30.1(11) . . . . ?
C1 N2 C8 C91 -151.4(9) . . . . ?
C1 N2 C8 C9 -90.9(5) . . . . ?
C16 N4 C11 C121 73.1(11) . . . . ?
C17 N4 C11 C121 -128.8(10) . . . . ?
C16 N4 C11 C10 -169.9(4) . . . . ?
C17 N4 C11 C10 -11.8(6) . . . . ?
C16 N4 C11 C101 -107.3(10) . . . . ?
C17 N4 C11 C101 50.8(11) . . . . ?
C16 N4 C11 C12 12.9(6) . . . . ?
C17 N4 C11 C12 171.0(4) . . . . ?
C13 C8 C9 C10 1.9(6) . . . . ?
C131 C8 C9 C10 50.2(12) . . . . ?
C91 C8 C9 C10 -75.5(17) . . . . ?
N2 C8 C9 C10 -175.3(4) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C121 C11 C10 C9 -48.8(12) . . . . ?
C101 C11 C10 C9 69.7(18) . . . . ?
N4 C11 C10 C9 -179.4(4) . . . . ?
C12 C11 C10 C9 -2.1(6) . . . . ?
C121 C11 C12 C13 72.3(17) . . . . ?
C10 C11 C12 C13 1.9(6) . . . . ?
C101 C11 C12 C13 -46.8(13) . . . . ?
N4 C11 C12 C13 179.2(4) . . . . ?
C131 C8 C13 C12 -74.3(16) . . . . ?
C91 C8 C13 C12 50.1(12) . . . . ?
C9 C8 C13 C12 -2.0(6) . . . . ?
N2 C8 C13 C12 175.1(4) . . . . ?
C11 C12 C13 C8 0.1(6) . . . . ?
C13 C8 C91 C101 -48.9(6) . . . . ?
C131 C8 C91 C101 -0.1(3) . . . . ?
C9 C8 C91 C101 71.0(10) . . . . ?
N2 C8 C91 C101 -178.7(4) . . . . ?
C8 C91 C101 C11 -0.1(3) . . . . ?
C121 C11 C101 C91 0.3(6) . . . . ?
C10 C11 C101 C91 -74.3(12) . . . . ?
N4 C11 C101 C91 -179.4(4) . . . . ?
C12 C11 C101 C91 48.0(7) . . . . ?
C10 C11 C121 C131 49.6(8) . . . . ?
C101 C11 C121 C131 -0.2(8) . . . . ?
N4 C11 C121 C131 179.5(6) . . . . ?
C12 C11 C121 C131 -73.5(12) . . . . ?
C11 C121 C131 C8 0.0(9) . . . . ?
C13 C8 C131 C121 73.1(11) . . . . ?
C91 C8 C131 C121 0.2(6) . . . . ?
C9 C8 C131 C121 -49.5(8) . . . . ?
N2 C8 C131 C121 178.6(5) . . . . ?
C2A N1A C1A O1A 12.1(4) . . . . ?
C2A N1A C1A N1A -167.9(4) . . . 2_655 ?
C1A N1A C2A C7A 146.9(3) . . . . ?
C1A N1A C2A C3A -37.5(6) . . . . ?
C1A N1A C2A C32 -98.6(10) . . . . ?
C1A N1A C2A C72 85.8(10) . . . . ?
C8A N2A C5A C4A -10.1(7) . . . . ?
C9A N2A C5A C4A 167.2(5) . . . . ?
C8A N2A C5A C62 -128.7(10) . . . . ?
C9A N2A C5A C62 48.7(11) . . . . ?
C8A N2A C5A C42 51.1(11) . . . . ?
C9A N2A C5A C42 -131.6(10) . . . . ?
C8A N2A C5A C6A 169.5(5) . . . . ?
C9A N2A C5A C6A -13.2(7) . . . . ?
C7A C2A C3A C4A -4.0(6) . . . . ?
C32 C2A C3A C4A -70.2(18) . . . . ?
C72 C2A C3A C4A 44.4(12) . . . . ?
N1A C2A C3A C4A -179.5(4) . . . . ?
C2A C3A C4A C5A 1.7(7) . . . . ?
N2A C5A C4A C3A -179.3(4) . . . . ?
C62 C5A C4A C3A -51.9(11) . . . . ?
C42 C5A C4A C3A 76.5(15) . . . . ?
C6A C5A C4A C3A 1.1(6) . . . . ?
N2A C5A C6A C7A 178.7(4) . . . . ?
C4A C5A C6A C7A -1.7(6) . . . . ?
C62 C5A C6A C7A 77.5(15) . . . . ?
C42 C5A C6A C7A -51.4(11) . . . . ?
C5A C6A C7A C2A -0.6(7) . . . . ?
C3A C2A C7A C6A 3.4(6) . . . . ?
C32 C2A C7A C6A 47.5(12) . . . . ?
C72 C2A C7A C6A -67.1(18) . . . . ?
N1A C2A C7A C6A 179.3(4) . . . . ?
C7A C2A C32 C42 -50.4(6) . . . . ?
C3A C2A C32 C42 76.1(12) . . . . ?
C72 C2A C32 C42 0.0(3) . . . . ?
N1A C2A C32 C42 -176.1(4) . . . . ?
C2A C32 C42 C5A 0.2(3) . . . . ?
N2A C5A C42 C32 179.6(4) . . . . ?
C4A C5A C42 C32 -70.6(10) . . . . ?
C62 C5A C42 C32 -0.7(7) . . . . ?
C6A C5A C42 C32 48.7(6) . . . . ?
N2A C5A C62 C72 -179.5(6) . . . . ?
C4A C5A C62 C72 48.7(8) . . . . ?
C42 C5A C62 C72 0.8(9) . . . . ?
C6A C5A C62 C72 -68.7(10) . . . . ?
C5A C62 C72 C2A -0.5(10) . . . . ?
C7A C2A C72 C62 76.5(13) . . . . ?
C3A C2A C72 C62 -47.5(9) . . . . ?
C32 C2A C72 C62 0.1(8) . . . . ?
N1A C2A C72 C62 176.3(6) . . . . ?
C2B N1B C1B O1B 4.9(5) . . . . ?
C2B N1B C1B N1B -175.1(5) . . . 2_655 ?
C1B N1B C2B C3B -90.7(5) . . . . ?
C1B N1B C2B C73 152.4(9) . . . . ?
C1B N1B C2B C33 -30.1(11) . . . . ?
C1B N1B C2B C7B 94.2(5) . . . . ?
C8B N2B C5B C6B 8.3(6) . . . . ?
C9B N2B C5B C6B 171.2(4) . . . . ?
C8B N2B C5B C43 128.3(10) . . . . ?
C9B N2B C5B C43 -68.8(10) . . . . ?
C8B N2B C5B C63 -51.5(10) . . . . ?
C9B N2B C5B C63 111.4(10) . . . . ?
C8B N2B C5B C4B -172.7(4) . . . . ?
C9B N2B C5B C4B -9.8(6) . . . . ?
C73 C2B C3B C4B -48.0(12) . . . . ?
C33 C2B C3B C4B 72.6(17) . . . . ?
C7B C2B C3B C4B 1.0(6) . . . . ?
N1B C2B C3B C4B -174.2(4) . . . . ?
C2B C3B C4B C5B -0.3(7) . . . . ?
N2B C5B C4B C3B -179.5(4) . . . . ?
C6B C5B C4B C3B -0.4(6) . . . . ?
C43 C5B C4B C3B -75.3(16) . . . . ?
C63 C5B C4B C3B 47.7(12) . . . . ?
N2B C5B C6B C7B 179.4(4) . . . . ?
C43 C5B C6B C7B 48.8(11) . . . . ?
C63 C5B C6B C7B -73.2(17) . . . . ?
C4B C5B C6B C7B 0.4(6) . . . . ?
C5B C6B C7B C2B 0.3(6) . . . . ?
C3B C2B C7B C6B -1.0(6) . . . . ?
C73 C2B C7B C6B 73.9(17) . . . . ?
C33 C2B C7B C6B -47.7(12) . . . . ?
N1B C2B C7B C6B 174.3(4) . . . . ?
C3B C2B C33 C43 -74.7(11) . . . . ?
C73 C2B C33 C43 -0.2(3) . . . . ?
C7B C2B C33 C43 48.1(6) . . . . ?
N1B C2B C33 C43 -177.6(4) . . . . ?
C2B C33 C43 C5B 0.0(3) . . . . ?
N2B C5B C43 C33 -179.9(4) . . . . ?
C6B C5B C43 C33 -48.4(6) . . . . ?
C63 C5B C43 C33 0.0(6) . . . . ?
C4B C5B C43 C33 72.4(10) . . . . ?
N2B C5B C63 C73 -179.9(6) . . . . ?
C6B C5B C63 C73 74.2(12) . . . . ?
C43 C5B C63 C73 0.2(9) . . . . ?
C4B C5B C63 C73 -47.3(8) . . . . ?
C5B C63 C73 C2B -0.4(9) . . . . ?
C3B C2B C73 C63 48.1(8) . . . . ?
C33 C2B C73 C63 0.4(7) . . . . ?
C7B C2B C73 C63 -72.9(12) . . . . ?
N1B C2B C73 C63 178.1(6) . . . . ?
