#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/73/1507373.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_1507373
loop_
_publ_author_name
'Lagona, Jason'
'Fettinger, James C.'
'Isaacs, Lyle'
_publ_contact_author
;
Lyle Isaacs
University of Maryland
Department of Chemistry and Biochemistry
College Park, MD 20742
;
_publ_section_title
;
 Cucurbit[n]uril analogues.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              3745
_journal_page_last               3747
_journal_paper_doi               10.1021/ol035468w
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C48 H50 N20 O12'
_chemical_formula_weight         1099.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.167(2)
_cell_angle_beta                 109.577(2)
_cell_angle_gamma                95.016(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6242(16)
_cell_length_b                   16.104(2)
_cell_length_c                   16.198(2)
_cell_measurement_temperature    193(2)
_cell_volume                     2644.4(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13627
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   'Empirical, SADABS'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.0075(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         6903
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0886
_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)+(0.1450P)²+3.7500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2561
_reflns_number_gt                4981
_reflns_number_total             6903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol035468wsi20030804_122634.cif
_cod_data_source_block           CB6Analog
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2622(4) 0.5326(3) 0.2015(3) 0.0380(11) Uani 1 1 d . . .
C1A C 0.3746(4) 0.4578(3) 0.2788(3) 0.0349(11) Uani 1 1 d . A .
C1B C 0.3396(4) 0.3484(3) 0.2389(3) 0.0402(11) Uani 1 1 d . A .
N1B N 0.2508(4) 0.3286(3) 0.2644(3) 0.0461(10) Uani 1 1 d . . .
C1D C 0.2247(10) 0.2370(8) 0.2655(9) 0.049(2) Uiso 0.50 1 d P A 1
H1D1 H 0.2085 0.2500 0.3254 0.059 Uiso 0.50 1 calc PR A 1
H1D2 H 0.2924 0.2098 0.2695 0.059 Uiso 0.50 1 calc PR A 1
C1E C 0.1185(10) 0.1668(8) 0.1674(9) 0.056(3) Uiso 0.50 1 d P A 1
H1E1 H 0.1326 0.1599 0.1084 0.067 Uiso 0.50 1 calc PR A 1
H1E2 H 0.0498 0.1921 0.1670 0.067 Uiso 0.50 1 calc PR A 1
C1F C 0.0933(12) 0.0669(9) 0.1579(10) 0.073(3) Uiso 0.50 1 d P A 1
H1F1 H 0.1660 0.0463 0.1680 0.087 Uiso 0.50 1 calc PR A 1
H1F2 H 0.0705 0.0731 0.2128 0.087 Uiso 0.50 1 calc PR A 1
C1G C -0.0036(17) -0.0112(14) 0.0545(14) 0.113(5) Uiso 0.50 1 d P A 1
H1G1 H -0.0797 -0.0002 0.0514 0.170 Uiso 0.50 1 calc PR A 1
H1G2 H -0.0037 -0.0755 0.0460 0.170 Uiso 0.50 1 calc PR A 1
H1G3 H 0.0101 -0.0082 -0.0002 0.170 Uiso 0.50 1 calc PR A 1
C1H C 0.1818(11) 0.2259(8) 0.2169(10) 0.049(2) Uiso 0.50 1 d P A 2
H1H1 H 0.1781 0.1869 0.1473 0.059 Uiso 0.50 1 calc PR A 2
H1H2 H 0.1006 0.2243 0.2099 0.059 Uiso 0.50 1 calc PR A 2
C1I C 0.2328(12) 0.1806(10) 0.2775(10) 0.074(3) Uiso 0.50 1 d P A 2
H1I1 H 0.2338 0.2180 0.3462 0.088 Uiso 0.50 1 calc PR A 2
H1I2 H 0.3150 0.1842 0.2866 0.088 Uiso 0.50 1 calc PR A 2
C1J C 0.1643(16) 0.0753(12) 0.2263(14) 0.101(5) Uiso 0.50 1 d P A 2
H1J1 H 0.1643 0.0381 0.1579 0.121 Uiso 0.50 1 calc PR A 2
H1J2 H 0.0819 0.0720 0.2160 0.121 Uiso 0.50 1 calc PR A 2
C1K C 0.214(2) 0.0258(18) 0.2880(19) 0.151(8) Uiso 0.50 1 d P A 2
H1K1 H 0.2763 0.0005 0.2717 0.226 Uiso 0.50 1 calc PR A 2
H1K2 H 0.1505 -0.0280 0.2698 0.226 Uiso 0.50 1 calc PR A 2
H1K3 H 0.2451 0.0736 0.3615 0.226 Uiso 0.50 1 calc PR A 2
N1 N 0.3455(3) 0.4835(3) 0.2006(3) 0.0367(9) Uani 1 1 d . . .
O1 O 0.2214(3) 0.5628(2) 0.1459(2) 0.0489(9) Uani 1 1 d . . .
O1B O 0.3816(3) 0.2893(2) 0.1928(3) 0.0535(9) Uani 1 1 d . . .
C2 C 0.1576(4) 0.5977(3) 0.3140(4) 0.0423(12) Uani 1 1 d . . .
H2A H 0.1171 0.5683 0.3412 0.051 Uiso 1 1 calc R . .
H2B H 0.0967 0.5965 0.2555 0.051 Uiso 1 1 calc R . .
C2A C 0.2934(4) 0.4966(3) 0.3303(3) 0.0364(11) Uani 1 1 d . . .
C2B C 0.2185(4) 0.4087(3) 0.3172(3) 0.0424(12) Uani 1 1 d . A .
N2 N 0.2299(3) 0.5396(3) 0.2778(3) 0.0392(9) Uani 1 1 d . A .
O2B O 0.1418(3) 0.4086(3) 0.3469(3) 0.0601(10) Uani 1 1 d . . .
C3 C 0.1762(4) 0.7698(3) 0.3867(4) 0.0398(11) Uani 1 1 d . . .
N3 N 0.2234(3) 0.6999(3) 0.3944(3) 0.0383(9) Uani 1 1 d . . .
O3 O 0.0932(3) 0.7511(3) 0.3089(3) 0.0516(9) Uani 1 1 d . . .
C4 C 0.2289(4) 0.8689(3) 0.4767(3) 0.0409(12) Uani 1 1 d . . .
C5 C 0.1744(5) 0.9403(4) 0.4760(4) 0.0473(13) Uani 1 1 d . . .
H5 H 0.1092 0.9265 0.4162 0.057 Uiso 1 1 calc R . .
C6 C 0.2168(4) 1.0320(3) 0.5642(4) 0.0444(12) Uani 1 1 d . . .
C7 C 0.1557(5) 1.1070(4) 0.5643(4) 0.0457(12) Uani 1 1 d . . .
N7 N 0.1980(4) 1.1940(3) 0.6548(3) 0.0442(10) Uani 1 1 d . . .
O7 O 0.0741(4) 1.0931(3) 0.4896(3) 0.0646(11) Uani 1 1 d . . .
C8 C 0.1448(4) 1.2732(4) 0.6592(4) 0.0459(12) Uani 1 1 d . . .
H8A H 0.0828 1.2505 0.5905 0.055 Uiso 1 1 calc R . .
H8B H 0.1071 1.2879 0.7069 0.055 Uiso 1 1 calc R . .
C8A C 0.3002(4) 1.4301(3) 0.7981(4) 0.0406(12) Uani 1 1 d . . .
C8B C 0.2351(5) 1.4951(4) 0.8548(4) 0.0488(13) Uani 1 1 d . . .
N8B N 0.2841(4) 1.5891(3) 0.8855(3) 0.0509(11) Uani 1 1 d . . .
C8D C 0.2633(6) 1.6757(4) 0.9610(5) 0.0685(17) Uani 1 1 d . . .
H8D1 H 0.2260 1.6558 0.9966 0.082 Uiso 1 1 calc R . .
H8D2 H 0.3396 1.7251 1.0131 0.082 Uiso 1 1 calc R . .
C8E C 0.1877(7) 1.7190(6) 0.9112(7) 0.101(3) Uani 1 1 d . . .
H8E1 H 0.1065 1.6751 0.8692 0.122 Uiso 1 1 calc R . .
H8E2 H 0.2169 1.7288 0.8657 0.122 Uiso 1 1 calc R . .
C8F C 0.1896(8) 1.8190(6) 0.9965(9) 0.132(4) Uani 1 1 d . . .
H8F1 H 0.1232 1.8398 0.9662 0.158 Uiso 1 1 calc R . .
H8F2 H 0.1775 1.8101 1.0496 0.158 Uiso 1 1 calc R . .
C8G C 0.2994(9) 1.8969(6) 1.0458(8) 0.125(3) Uani 1 1 d . . .
H8G1 H 0.3657 1.8774 1.0769 0.187 Uiso 1 1 calc R . .
H8G2 H 0.2950 1.9570 1.0989 0.187 Uiso 1 1 calc R . .
H8G3 H 0.3106 1.9081 0.9943 0.187 Uiso 1 1 calc R . .
N8 N 0.2273(3) 1.3602(3) 0.6917(3) 0.0402(10) Uani 1 1 d . . .
O8B O 0.1542(3) 1.4661(3) 0.8686(3) 0.0621(11) Uani 1 1 d . . .
C9 C 0.2632(4) 1.3791(4) 0.6288(4) 0.0410(12) Uani 1 1 d . . .
C9A C 0.3906(4) 1.5007(3) 0.7984(3) 0.0384(11) Uani 1 1 d . . .
C9B C 0.3776(5) 1.6023(4) 0.8614(4) 0.0486(13) Uani 1 1 d . . .
N9 N 0.3555(3) 1.4643(3) 0.6903(3) 0.0398(10) Uani 1 1 d . . .
O9 O 0.2190(3) 1.3316(3) 0.5365(3) 0.0533(9) Uani 1 1 d . . .
O9B O 0.4392(4) 1.6789(3) 0.8883(3) 0.0640(11) Uani 1 1 d . . .
C10 C 0.6161(4) 1.5500(3) 0.8812(3) 0.0400(11) Uani 1 1 d . . .
H10A H 0.6146 1.6182 0.9045 0.048 Uiso 1 1 calc R . .
H10B H 0.6743 1.5495 0.9397 0.048 Uiso 1 1 calc R . .
N10 N 0.5007(3) 1.4920(3) 0.8527(3) 0.0377(9) Uani 1 1 d . . .
C11 C 0.4865(4) 1.4256(3) 0.8817(3) 0.0392(11) Uani 1 1 d . . .
N11 N 0.3675(3) 1.3913(3) 0.8538(3) 0.0397(10) Uani 1 1 d . . .
O11 O 0.5641(3) 1.4046(2) 0.9296(2) 0.0493(9) Uani 1 1 d . . .
C12 C 0.3168(5) 1.3009(3) 0.8428(4) 0.0459(12) Uani 1 1 d . . .
H12A H 0.2419 1.3031 0.8497 0.055 Uiso 1 1 calc R . .
H12B H 0.3705 1.2948 0.8991 0.055 Uiso 1 1 calc R . .
N12 N 0.2941(3) 1.2137(3) 0.7437(3) 0.0421(10) Uani 1 1 d . . .
C13 C 0.3564(5) 1.1480(4) 0.7456(4) 0.0484(13) Uani 1 1 d . . .
O13 O 0.4400(4) 1.1675(3) 0.8231(3) 0.0628(11) Uani 1 1 d . . .
C14 C 0.3141(4) 1.0522(3) 0.6494(4) 0.0442(12) Uani 1 1 d . . .
C15 C 0.3696(5) 0.9812(4) 0.6489(4) 0.0492(13) Uani 1 1 d . . .
H15 H 0.4369 0.9959 0.7077 0.059 Uiso 1 1 calc R . .
C16 C 0.3261(4) 0.8890(3) 0.5620(4) 0.0443(12) Uani 1 1 d . . .
C17 C 0.3768(5) 0.8110(4) 0.5662(4) 0.0443(12) Uani 1 1 d . . .
N17 N 0.3179(3) 0.7181(3) 0.4844(3) 0.0376(9) Uani 1 1 d . A .
O17 O 0.4630(3) 0.8267(2) 0.6411(3) 0.0588(10) Uani 1 1 d . . .
C18 C 0.3327(4) 0.6374(3) 0.5019(3) 0.0402(11) Uani 1 1 d . . .
H18A H 0.3900 0.6648 0.5736 0.048 Uiso 1 1 calc R A .
H18B H 0.2567 0.6050 0.4941 0.048 Uiso 1 1 calc R . .
N18 N 0.3714(3) 0.5650(3) 0.4357(3) 0.0367(9) Uani 1 1 d . A .
C19 C 0.4883(4) 0.5722(3) 0.4525(3) 0.0372(11) Uani 1 1 d . . .
N19 N 0.4896(3) 0.5073(3) 0.3604(3) 0.0369(9) Uani 1 1 d . A .
O19 O 0.5716(3) 0.6225(2) 0.5342(2) 0.0482(9) Uani 1 1 d . A .
C20 C 0.5978(4) 0.4881(4) 0.3527(4) 0.0403(11) Uani 1 1 d . . .
H20A H 0.6578 0.5099 0.4220 0.048 Uiso 1 1 calc R A .
H20B H 0.5829 0.4169 0.3098 0.048 Uiso 1 1 calc R . .
N31 N 0.926(2) 0.911(3) 0.2427(17) 0.113(12) Uiso 0.35 1 d PD B 1
C31 C 0.8492(16) 0.8821(15) 0.1595(14) 0.147(6) Uiso 0.35 1 d PD B 1
C32 C 0.761(3) 0.880(3) 0.067(2) 0.187(19) Uiso 0.35 1 d PD B 1
H32A H 0.6859 0.8320 0.0392 0.280 Uiso 0.35 1 calc PR B 1
H32B H 0.7905 0.8621 0.0144 0.280 Uiso 0.35 1 calc PR B 1
H32C H 0.7485 0.9446 0.0878 0.280 Uiso 0.35 1 calc PR B 1
N31C N 0.907(4) 0.868(4) 0.222(3) 0.048(13) Uiso 0.10 1 d PD C 2
C31C C 0.8492(16) 0.8821(15) 0.1595(14) 0.147(6) Uiso 0.10 1 d PD C 2
C32C C 0.761(3) 0.880(3) 0.067(2) 0.187(19) Uiso 0.10 1 d PD C 2
H32D H 0.7918 0.8646 0.0155 0.280 Uiso 0.10 1 calc PR C 2
H32E H 0.7462 0.9439 0.0883 0.280 Uiso 0.10 1 calc PR C 2
H32F H 0.6869 0.8302 0.0376 0.280 Uiso 0.10 1 calc PR C 2
N31A N 0.691(4) 0.865(3) 0.049(3) 0.083(13) Uiso 0.15 1 d PD D 3
C31A C 0.725(3) 0.955(3) 0.116(3) 0.066(10) Uiso 0.15 1 d PD D 3
C32A C 0.706(8) 1.050(4) 0.175(6) 0.13(4) Uiso 0.15 1 d PD D 3
H32G H 0.6295 1.0519 0.1349 0.190 Uiso 0.15 1 calc PR D 3
H32H H 0.7681 1.1026 0.1902 0.190 Uiso 0.15 1 calc PR D 3
H32I H 0.7079 1.0579 0.2393 0.190 Uiso 0.15 1 calc PR D 3
N31B N 0.912(4) 0.940(4) 0.249(2) 0.093(19) Uiso 0.15 1 d PD E 4
C31B C 0.8492(16) 0.8821(15) 0.1595(14) 0.147(6) Uiso 0.15 1 d PD E 4
C32B C 0.738(3) 0.858(2) 0.0600(18) 0.022(7) Uiso 0.15 1 d PD E 4
H32J H 0.7582 0.8975 0.0326 0.032 Uiso 0.15 1 calc PR E 4
H32K H 0.6728 0.8738 0.0779 0.032 Uiso 0.15 1 calc PR E 4
H32L H 0.7155 0.7890 0.0081 0.032 Uiso 0.15 1 calc PR E 4
C33 C 0.9399(6) 0.6683(5) -0.0001(5) 0.083(2) Uani 1 1 d . . .
N33 N 0.8815(8) 0.6939(6) -0.0480(7) 0.164(5) Uani 1 1 d . . .
C34 C 1.0082(6) 0.6374(6) 0.0600(6) 0.093(2) Uani 1 1 d . . .
H34A H 1.0509 0.6925 0.1305 0.139 Uiso 1 1 calc R . .
H34B H 1.0644 0.6110 0.0334 0.139 Uiso 1 1 calc R . .
H34C H 0.9580 0.5867 0.0591 0.139 Uiso 1 1 calc R . .
C35 C 0.9352(6) 0.2532(6) 0.4219(6) 0.0764(19) Uani 1 1 d . . .
N35 N 0.9101(6) 0.2916(5) 0.4862(6) 0.102(2) Uani 1 1 d . . .
C36 C 0.9724(8) 0.2059(8) 0.3419(6) 0.133(4) Uani 1 1 d . . .
H36A H 0.9260 0.2107 0.2831 0.199 Uiso 1 1 calc R . .
H36B H 0.9611 0.1371 0.3211 0.199 Uiso 1 1 calc R . .
H36C H 1.0557 0.2374 0.3668 0.199 Uiso 1 1 calc R . .
N37 N 0.7120(11) 0.2889(10) 0.2867(9) 0.076(3) Uani 0.50 1 d P F 1
C37 C 0.6353(13) 0.2179(11) 0.2247(10) 0.065(3) Uani 0.50 1 d P F 1
C38 C 0.5261(10) 0.1339(7) 0.1437(7) 0.088(3) Uani 0.50 1 d P F 1
H38A H 0.4661 0.1367 0.1700 0.131 Uiso 0.50 1 calc PR F 1
H38B H 0.5453 0.0722 0.1264 0.131 Uiso 0.50 1 calc PR F 1
H38C H 0.4961 0.1386 0.0823 0.131 Uiso 0.50 1 calc PR F 1
N37B N 0.677(4) 0.069(3) 0.180(3) 0.127(14) Uiso 0.25 1 d P G 2
C37B C 0.609(2) 0.0984(18) 0.1624(18) 0.059(6) Uiso 0.25 1 d P G 2
C38B C 0.5261(10) 0.1339(7) 0.1437(7) 0.088(3) Uani 0.25 1 d P G 2
H38D H 0.5554 0.1956 0.1495 0.131 Uiso 0.25 1 calc PR G 2
H38E H 0.4920 0.1457 0.1929 0.131 Uiso 0.25 1 calc PR G 2
H38F H 0.4658 0.0884 0.0741 0.131 Uiso 0.25 1 calc PR G 2
N41 N 0.5169(7) 0.7233(6) 0.3492(6) 0.120(2) Uiso 0.60 1 d P H 1
C41 C 0.4475(12) 0.7568(9) 0.3106(10) 0.087(3) Uiso 0.60 1 d P H 1
C42 C 0.3676(13) 0.7986(11) 0.2707(12) 0.142(5) Uiso 0.60 1 d P H 1
H42A H 0.2886 0.7681 0.2579 0.213 Uiso 0.60 1 calc PR H 1
H42B H 0.3682 0.7883 0.2064 0.213 Uiso 0.60 1 calc PR H 1
H42C H 0.3901 0.8686 0.3201 0.213 Uiso 0.60 1 calc PR H 1
N51 N 0.5169(7) 0.7233(6) 0.3492(6) 0.120(2) Uiso 0.40 1 d P I 2
C51 C 0.5805(16) 0.7835(14) 0.4407(15) 0.084(5) Uiso 0.40 1 d P I 2
C52 C 0.6639(13) 0.8591(11) 0.5542(12) 0.123(5) Uiso 0.40 1 d P I 2
H52A H 0.6632 0.9249 0.5678 0.184 Uiso 0.40 1 calc PR I 2
H52B H 0.7438 0.8535 0.5674 0.184 Uiso 0.40 1 calc PR I 2
H52C H 0.6375 0.8467 0.5989 0.184 Uiso 0.40 1 calc PR I 2
N61 N 0.546(2) 0.970(2) 0.520(2) 0.101(8) Uiso 0.25 1 d P . 3
C61 C 0.602(3) 0.931(2) 0.542(2) 0.085(8) Uiso 0.25 1 d P J 3
C62 C 0.6639(13) 0.8591(11) 0.5542(12) 0.123(5) Uiso 0.25 1 d P J 3
H62A H 0.6294 0.8300 0.5842 0.184 Uiso 0.25 1 calc PR J 3
H62B H 0.7474 0.8924 0.5992 0.184 Uiso 0.25 1 calc PR J 3
H62C H 0.6551 0.8078 0.4870 0.184 Uiso 0.25 1 calc PR J 3
N71 N 0.3676(13) 0.7986(11) 0.2707(12) 0.142(5) Uiso 0.25 1 d P K 4
C71 C 0.408(3) 0.887(2) 0.352(2) 0.085(8) Uiso 0.25 1 d P K 4
C72 C 0.459(3) 0.946(2) 0.432(2) 0.080(7) Uiso 0.25 1 d P K 4
H72A H 0.5091 0.9212 0.4705 0.120 Uiso 0.25 1 calc PR K 4
H72B H 0.4044 0.9707 0.4622 0.120 Uiso 0.25 1 calc PR K 4
H72C H 0.5071 0.9987 0.4343 0.120 Uiso 0.25 1 calc PR K 4
N73 N 0.153(2) -0.092(2) 0.233(2) 0.191(9) Uiso 0.50 1 d P L 3
C73 C 0.227(4) -0.133(3) 0.231(3) 0.208(13) Uiso 0.50 1 d P L 3
C74 C 0.326(3) -0.179(2) 0.246(3) 0.179(13) Uiso 0.50 1 d P L 3
H74A H 0.3628 -0.1823 0.2004 0.268 Uiso 0.50 1 calc PR L 3
H74B H 0.2954 -0.2449 0.2307 0.268 Uiso 0.50 1 calc PR L 3
H74C H 0.3852 -0.1394 0.3174 0.268 Uiso 0.50 1 calc PR L 3
N81 N 1.0622(12) 0.5260(10) 0.5573(10) 0.096(3) Uiso 0.50 1 d PD . .
C81 C 0.9670(15) 0.5064(14) 0.4775(13) 0.096(3) Uiso 0.50 1 d PD . .
C82 C 0.8564(12) 0.4513(11) 0.3702(10) 0.096(4) Uiso 0.50 1 d PD . .
H82A H 0.8824 0.4363 0.3156 0.143 Uiso 0.50 1 calc PR . .
H82B H 0.8044 0.4930 0.3692 0.143 Uiso 0.50 1 calc PR . .
H82C H 0.8140 0.3907 0.3594 0.143 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'
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
O1 C1 N1 127.4(4) . .
O1 C1 N2 125.3(4) . .
N1 C1 N2 107.3(4) . .
N19 C1A N1 116.2(4) . .
N19 C1A C2A 104.0(3) . .
N1 C1A C2A 102.8(3) . .
N19 C1A C1B 112.6(4) . .
N1 C1A C1B 115.3(4) . .
C2A C1A C1B 103.9(4) . .
O1B C1B N1B 125.5(4) . .
O1B C1B C1A 126.3(4) . .
N1B C1B C1A 108.2(4) . .
C2B N1B C1B 114.3(4) . .
C2B N1B C1H 124.3(6) . .
C1B N1B C1H 120.1(5) . .
C2B N1B C1D 122.7(6) . .
C1B N1B C1D 119.9(5) . .
C1H N1B C1D 27.8(5) . .
N1B C1D C1E 106.7(10) . .
C1D C1E C1F 109.9(10) . .
C1G C1F C1E 112.7(12) . .
N1B C1H C1I 112.9(10) . .
C1H C1I C1J 112.2(12) . .
C1I C1J C1K 113.8(16) . .
C1 N1 C10 121.1(4) . 2_676
C1 N1 C1A 112.8(4) . .
C10 N1 C1A 125.5(4) 2_676 .
N2 C2 N3 113.6(4) . .
N2 C2A N18 114.1(4) . .
N2 C2A C2B 114.5(4) . .
N18 C2A C2B 112.1(4) . .
N2 C2A C1A 104.9(3) . .
N18 C2A C1A 104.5(3) . .
C2B C2A C1A 105.5(4) . .
O2B C2B N1B 125.7(5) . .
O2B C2B C2A 126.2(4) . .
N1B C2B C2A 108.1(4) . .
C1 N2 C2A 112.2(4) . .
C1 N2 C2 125.1(4) . .
C2A N2 C2 121.8(4) . .
O3 C3 N3 121.6(4) . .
O3 C3 C4 121.7(4) . .
N3 C3 C4 116.7(4) . .
C3 N3 N17 123.3(4) . .
C3 N3 C2 117.3(4) . .
N17 N3 C2 118.1(4) . .
C16 C4 C5 121.0(4) . .
C16 C4 C3 120.6(4) . .
C5 C4 C3 118.3(4) . .
C6 C5 C4 119.0(5) . .
C14 C6 C5 120.0(5) . .
C14 C6 C7 121.2(4) . .
C5 C6 C7 118.8(5) . .
O7 C7 N7 121.2(4) . .
O7 C7 C6 122.8(4) . .
N7 C7 C6 116.0(4) . .
C7 N7 N12 123.0(4) . .
C7 N7 C8 118.9(4) . .
N12 N7 C8 118.0(4) . .
N8 C8 N7 113.4(4) . .
N11 C8A N8 114.9(4) . .
N11 C8A C9A 105.2(4) . .
N8 C8A C9A 105.1(4) . .
N11 C8A C8B 112.1(4) . .
N8 C8A C8B 113.8(4) . .
C9A C8A C8B 104.5(4) . .
O8B C8B N8B 126.7(4) . .
O8B C8B C8A 125.1(4) . .
N8B C8B C8A 108.2(4) . .
C8B N8B C9B 114.8(4) . .
C8B N8B C8D 124.1(4) . .
C9B N8B C8D 119.4(4) . .
C8E C8D N8B 111.7(6) . .
C8D C8E C8F 108.2(7) . .
C8G C8F C8E 113.8(7) . .
C9 N8 C8 125.2(4) . .
C9 N8 C8A 111.6(4) . .
C8 N8 C8A 122.1(4) . .
O9 C9 N8 125.7(5) . .
O9 C9 N9 126.2(5) . .
N8 C9 N9 108.0(4) . .
N10 C9A N9 116.9(4) . .
N10 C9A C8A 103.5(4) . .
N9 C9A C8A 103.1(4) . .
N10 C9A C9B 110.6(4) . .
N9 C9A C9B 116.0(4) . .
C8A C9A C9B 104.8(4) . .
O9B C9B N8B 125.9(4) . .
O9B C9B C9A 126.6(4) . .
N8B C9B C9A 107.4(4) . .
C9 N9 C20 121.8(4) . 2_676
C9 N9 C9A 112.0(4) . .
C20 N9 C9A 126.1(4) 2_676 .
N1 C10 N10 114.3(4) 2_676 .
C11 N10 C9A 112.0(4) . .
C11 N10 C10 122.4(4) . .
C9A N10 C10 125.6(4) . .
O11 C11 N10 126.3(5) . .
O11 C11 N11 125.0(5) . .
N10 C11 N11 108.5(4) . .
C11 N11 C8A 110.6(4) . .
C11 N11 C12 122.9(4) . .
C8A N11 C12 121.5(4) . .
N11 C12 N12 113.7(4) . .
C13 N12 N7 122.8(4) . .
C13 N12 C12 117.8(4) . .
N7 N12 C12 118.6(4) . .
O13 C13 N12 121.4(4) . .
O13 C13 C14 122.3(5) . .
N12 C13 C14 116.3(5) . .
C6 C14 C15 120.7(4) . .
C6 C14 C13 120.5(4) . .
C15 C14 C13 118.7(5) . .
C16 C15 C14 119.6(5) . .
C4 C16 C15 119.7(5) . .
C4 C16 C17 120.8(4) . .
C15 C16 C17 119.1(5) . .
O17 C17 N17 121.0(4) . .
O17 C17 C16 122.3(4) . .
N17 C17 C16 116.5(4) . .
C17 N17 N3 121.4(4) . .
C17 N17 C18 117.6(4) . .
N3 N17 C18 118.9(4) . .
N18 C18 N17 115.8(4) . .
C19 N18 C18 124.4(4) . .
C19 N18 C2A 111.6(3) . .
C18 N18 C2A 120.8(4) . .
O19 C19 N19 127.1(4) . .
O19 C19 N18 125.4(4) . .
N19 C19 N18 107.4(4) . .
C19 N19 C1A 112.6(4) . .
C19 N19 C20 122.0(4) . .
C1A N19 C20 125.3(4) . .
N9 C20 N19 114.2(4) 2_676 .
N31 C31 C32 162(3) . .
N31A C31A C32A 154(5) . .
N33 C33 C34 177.8(10) . .
N35 C35 C36 177.7(9) . .
N37 C37 C38 172.9(12) . .
N41 C41 C42 177.1(14) . .
C61 N61 N61 178(4) . 2_676
N73 C73 C74 171(4) . .
C81 N81 C82 139(4) 2_766 2_766
C81 N81 C81 45(3) 2_766 .
C82 N81 C81 175.5(16) 2_766 .
C81 N81 N81 32(2) 2_766 2_766
C82 N81 N81 172(2) 2_766 2_766
C81 N81 N81 12.6(11) . 2_766
N81 C81 C81 113(5) 2_766 2_766
N81 C81 N81 135(3) 2_766 .
C81 C81 N81 21.9(16) 2_766 .
N81 C81 C82 28(3) 2_766 .
C81 C81 C82 141(3) 2_766 .
N81 C81 C82 163.0(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.203(5) .
C1 N1 1.370(6) .
C1 N2 1.387(6) .
C1A N19 1.428(6) .
C1A N1 1.451(6) .
C1A C2A 1.533(6) .
C1A C1B 1.533(7) .
C1B O1B 1.203(5) .
C1B N1B 1.377(6) .
N1B C2B 1.371(6) .
N1B C1H 1.491(12) .
N1B C1D 1.494(12) .
C1D C1E 1.506(16) .
C1E C1F 1.537(17) .
C1F C1G 1.52(2) .
C1H C1I 1.491(17) .
C1I C1J 1.51(2) .
C1J C1K 1.56(3) .
N1 C10 1.451(6) 2_676
C2 N2 1.436(6) .
C2 N3 1.474(6) .
C2A N2 1.423(6) .
C2A N18 1.436(6) .
C2A C2B 1.517(7) .
C2B O2B 1.216(6) .
C3 O3 1.221(5) .
C3 N3 1.355(6) .
C3 C4 1.467(7) .
N3 N17 1.419(5) .
C4 C16 1.380(7) .
C4 C5 1.394(7) .
C5 C6 1.389(7) .
C6 C14 1.380(7) .
C6 C7 1.488(7) .
C7 O7 1.206(6) .
C7 N7 1.367(6) .
N7 N12 1.412(5) .
N7 C8 1.475(6) .
C8 N8 1.425(6) .
C8A N11 1.422(6) .
C8A N8 1.438(6) .
C8A C9A 1.536(7) .
C8A C8B 1.546(7) .
C8B O8B 1.215(6) .
C8B N8B 1.365(6) .
N8B C9B 1.390(7) .
N8B C8D 1.494(7) .
C8D C8E 1.472(10) .
C8E C8F 1.563(11) .
C8F C8G 1.475(12) .
N8 C9 1.379(6) .
C9 O9 1.205(6) .
C9 N9 1.389(6) .
C9A N10 1.433(6) .
C9A N9 1.450(6) .
C9A C9B 1.543(7) .
C9B O9B 1.195(6) .
N9 C20 1.450(6) 2_676
C10 N1 1.451(6) 2_676
C10 N10 1.457(6) .
N10 C11 1.370(6) .
C11 O11 1.211(6) .
C11 N11 1.392(6) .
N11 C12 1.443(6) .
C12 N12 1.482(6) .
N12 C13 1.378(6) .
C13 O13 1.217(6) .
C13 C14 1.482(7) .
C14 C15 1.390(7) .
C15 C16 1.385(7) .
C16 C17 1.476(7) .
C17 O17 1.228(6) .
C17 N17 1.372(6) .
N17 C18 1.465(6) .
C18 N18 1.435(6) .
N18 C19 1.391(6) .
C19 O19 1.205(5) .
C19 N19 1.384(6) .
N19 C20 1.459(6) .
C20 N9 1.450(6) 2_676
N31 C31 1.205(19) .
C31 C32 1.525(16) .
N31A C31A 1.26(2) .
C31A C32A 1.48(3) .
C33 N33 1.130(9) .
C33 C34 1.378(10) .
C35 N35 1.111(8) .
C35 C36 1.432(10) .
N37 C37 1.166(17) .
C37 C38 1.515(19) .
N37B C37B 1.04(5) .
N41 C41 1.214(14) .
C41 C42 1.403(18) .
C51 C52 1.55(2) .
N61 C61 1.06(3) .
N61 N61 1.72(6) 2_676
C71 C72 1.10(4) .
N73 C73 1.19(4) .
C73 C74 1.52(4) .
N81 C81 0.53(2) 2_766
N81 C82 1.141(18) 2_766
N81 C81 1.317(12) .
N81 N81 1.74(2) 2_766
C81 N81 0.53(2) 2_766
C81 C81 1.01(3) 2_766
C81 C82 1.583(14) .
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
N19 C1A C1B O1B -68.4(6) . .
N1 C1A C1B O1B 68.1(6) . .
C2A C1A C1B O1B 179.8(5) . .
N19 C1A C1B N1B 111.9(4) . .
N1 C1A C1B N1B -111.6(4) . .
C2A C1A C1B N1B 0.1(5) . .
O1B C1B N1B C2B 179.9(5) . .
C1A C1B N1B C2B -0.4(5) . .
O1B C1B N1B C1H -12.6(9) . .
C1A C1B N1B C1H 167.1(6) . .
O1B C1B N1B C1D 19.6(9) . .
C1A C1B N1B C1D -160.7(6) . .
C2B N1B C1D C1E 100.2(9) . .
C1B N1B C1D C1E -101.1(8) . .
C1H N1B C1D C1E -2.5(11) . .
N1B C1D C1E C1F 174.4(9) . .
C1D C1E C1F C1G -172.9(12) . .
C2B N1B C1H C1I -103.2(10) . .
C1B N1B C1H C1I 90.7(10) . .
C1D N1B C1H C1I -7.1(12) . .
N1B C1H C1I C1J -177.9(11) . .
C1H C1I C1J C1K -179.1(15) . .
O1 C1 N1 C10 -8.6(7) . 2_676
N2 C1 N1 C10 169.9(4) . 2_676
O1 C1 N1 C1A 180.0(4) . .
N2 C1 N1 C1A -1.6(5) . .
N19 C1A N1 C1 -111.5(4) . .
C2A C1A N1 C1 1.3(5) . .
C1B C1A N1 C1 113.7(4) . .
N19 C1A N1 C10 77.5(5) . 2_676
C2A C1A N1 C10 -169.7(4) . 2_676
C1B C1A N1 C10 -57.3(6) . 2_676
N19 C1A C2A N2 120.9(4) . .
N1 C1A C2A N2 -0.5(4) . .
C1B C1A C2A N2 -121.1(4) . .
N19 C1A C2A N18 0.6(4) . .
N1 C1A C2A N18 -120.9(4) . .
C1B C1A C2A N18 118.5(4) . .
N19 C1A C2A C2B -117.8(4) . .
N1 C1A C2A C2B 120.7(4) . .
C1B C1A C2A C2B 0.2(4) . .
C1B N1B C2B O2B 179.4(5) . .
C1H N1B C2B O2B 12.6(10) . .
C1D N1B C2B O2B -20.8(9) . .
C1B N1B C2B C2A 0.5(6) . .
C1H N1B C2B C2A -166.3(7) . .
C1D N1B C2B C2A 160.2(6) . .
N2 C2A C2B O2B -64.5(6) . .
N18 C2A C2B O2B 67.5(6) . .
C1A C2A C2B O2B -179.4(5) . .
N2 C2A C2B N1B 114.5(4) . .
N18 C2A C2B N1B -113.5(4) . .
C1A C2A C2B N1B -0.4(5) . .
O1 C1 N2 C2A 179.7(4) . .
N1 C1 N2 C2A 1.2(5) . .
O1 C1 N2 C2 -11.0(7) . .
N1 C1 N2 C2 170.5(4) . .
N18 C2A N2 C1 113.4(4) . .
C2B C2A N2 C1 -115.6(4) . .
C1A C2A N2 C1 -0.4(5) . .
N18 C2A N2 C2 -56.3(5) . .
C2B C2A N2 C2 74.7(5) . .
C1A C2A N2 C2 -170.1(4) . .
N3 C2 N2 C1 -85.3(5) . .
N3 C2 N2 C2A 83.0(5) . .
O3 C3 N3 N17 -178.4(4) . .
C4 C3 N3 N17 1.1(6) . .
O3 C3 N3 C2 -11.6(6) . .
C4 C3 N3 C2 167.9(4) . .
N2 C2 N3 C3 135.9(4) . .
N2 C2 N3 N17 -56.7(5) . .
O3 C3 C4 C16 -176.9(4) . .
N3 C3 C4 C16 3.7(7) . .
O3 C3 C4 C5 6.7(7) . .
N3 C3 C4 C5 -172.7(4) . .
C16 C4 C5 C6 -2.3(7) . .
C3 C4 C5 C6 174.1(4) . .
C4 C5 C6 C14 2.3(7) . .
C4 C5 C6 C7 -177.8(4) . .
C14 C6 C7 O7 176.3(5) . .
C5 C6 C7 O7 -3.6(8) . .
C14 C6 C7 N7 -3.3(7) . .
C5 C6 C7 N7 176.8(5) . .
O7 C7 N7 N12 -179.2(5) . .
C6 C7 N7 N12 0.4(7) . .
O7 C7 N7 C8 -2.2(7) . .
C6 C7 N7 C8 177.4(4) . .
C7 N7 C8 N8 -122.7(5) . .
N12 N7 C8 N8 54.5(6) . .
N11 C8A C8B O8B -68.6(7) . .
N8 C8A C8B O8B 63.9(7) . .
C9A C8A C8B O8B 178.0(5) . .
N11 C8A C8B N8B 111.8(5) . .
N8 C8A C8B N8B -115.8(5) . .
C9A C8A C8B N8B -1.6(5) . .
O8B C8B N8B C9B 178.8(5) . .
C8A C8B N8B C9B -1.6(6) . .
O8B C8B N8B C8D 13.9(9) . .
C8A C8B N8B C8D -166.5(5) . .
C8B N8B C8D C8E -107.5(7) . .
C9B N8B C8D C8E 88.3(7) . .
N8B C8D C8E C8F -169.6(6) . .
C8D C8E C8F C8G 74.4(11) . .
N7 C8 N8 C9 84.5(5) . .
N7 C8 N8 C8A -82.4(5) . .
N11 C8A N8 C9 -114.3(4) . .
C9A C8A N8 C9 0.8(5) . .
C8B C8A N8 C9 114.6(4) . .
N11 C8A N8 C8 54.2(6) . .
C9A C8A N8 C8 169.3(4) . .
C8B C8A N8 C8 -76.9(5) . .
C8 N8 C9 O9 11.0(7) . .
C8A N8 C9 O9 179.1(4) . .
C8 N8 C9 N9 -171.6(4) . .
C8A N8 C9 N9 -3.5(5) . .
N11 C8A C9A N10 1.5(4) . .
N8 C8A C9A N10 -120.1(4) . .
C8B C8A C9A N10 119.7(4) . .
N11 C8A C9A N9 123.7(4) . .
N8 C8A C9A N9 2.1(4) . .
C8B C8A C9A N9 -118.1(4) . .
N11 C8A C9A C9B -114.5(4) . .
N8 C8A C9A C9B 123.9(4) . .
C8B C8A C9A C9B 3.7(5) . .
C8B N8B C9B O9B -173.3(5) . .
C8D N8B C9B O9B -7.6(8) . .
C8B N8B C9B C9A 4.1(6) . .
C8D N8B C9B C9A 169.7(5) . .
N10 C9A C9B O9B 61.6(7) . .
N9 C9A C9B O9B -74.5(7) . .
C8A C9A C9B O9B 172.6(5) . .
N10 C9A C9B N8B -115.7(4) . .
N9 C9A C9B N8B 108.2(5) . .
C8A C9A C9B N8B -4.7(5) . .
O9 C9 N9 C20 6.5(7) . 2_676
N8 C9 N9 C20 -170.9(4) . 2_676
O9 C9 N9 C9A -177.6(4) . .
N8 C9 N9 C9A 5.0(5) . .
N10 C9A N9 C9 108.4(4) . .
C8A C9A N9 C9 -4.3(5) . .
C9B C9A N9 C9 -118.2(4) . .
N10 C9A N9 C20 -75.9(5) . 2_676
C8A C9A N9 C20 171.4(4) . 2_676
C9B C9A N9 C20 57.5(6) . 2_676
N9 C9A N10 C11 -111.3(4) . .
C8A C9A N10 C11 1.2(4) . .
C9B C9A N10 C11 113.0(4) . .
N9 C9A N10 C10 72.6(5) . .
C8A C9A N10 C10 -174.9(4) . .
C9B C9A N10 C10 -63.1(5) . .
N1 C10 N10 C11 103.0(5) 2_676 .
N1 C10 N10 C9A -81.2(5) 2_676 .
C9A N10 C11 O11 -178.9(4) . .
C10 N10 C11 O11 -2.6(7) . .
C9A N10 C11 N11 -3.5(5) . .
C10 N10 C11 N11 172.7(3) . .
O11 C11 N11 C8A -180.0(4) . .
N10 C11 N11 C8A 4.6(5) . .
O11 C11 N11 C12 -24.7(6) . .
N10 C11 N11 C12 159.8(4) . .
N8 C8A N11 C11 111.3(4) . .
C9A C8A N11 C11 -3.7(4) . .
C8B C8A N11 C11 -116.7(4) . .
N8 C8A N11 C12 -44.3(5) . .
C9A C8A N11 C12 -159.4(4) . .
C8B C8A N11 C12 87.6(5) . .
C11 N11 C12 N12 -80.4(5) . .
C8A N11 C12 N12 72.2(5) . .
C7 N7 N12 C13 2.6(7) . .
C8 N7 N12 C13 -174.5(4) . .
C7 N7 N12 C12 -166.8(4) . .
C8 N7 N12 C12 16.1(6) . .
N11 C12 N12 C13 115.3(5) . .
N11 C12 N12 N7 -74.7(5) . .
N7 N12 C13 O13 179.0(5) . .
C12 N12 C13 O13 -11.5(7) . .
N7 N12 C13 C14 -2.5(7) . .
C12 N12 C13 C14 167.0(4) . .
C5 C6 C14 C15 -0.9(8) . .
C7 C6 C14 C15 179.2(5) . .
C5 C6 C14 C13 -176.8(5) . .
C7 C6 C14 C13 3.3(7) . .
O13 C13 C14 C6 178.1(5) . .
N12 C13 C14 C6 -0.4(7) . .
O13 C13 C14 C15 2.1(8) . .
N12 C13 C14 C15 -176.4(5) . .
C6 C14 C15 C16 -0.5(8) . .
C13 C14 C15 C16 175.4(5) . .
C5 C4 C16 C15 0.9(8) . .
C3 C4 C16 C15 -175.4(5) . .
C5 C4 C16 C17 174.1(5) . .
C3 C4 C16 C17 -2.2(7) . .
C14 C15 C16 C4 0.6(8) . .
C14 C15 C16 C17 -172.8(5) . .
C4 C16 C17 O17 -179.8(5) . .
C15 C16 C17 O17 -6.6(8) . .
C4 C16 C17 N17 -4.0(7) . .
C15 C16 C17 N17 169.3(5) . .
O17 C17 N17 N3 -175.3(4) . .
C16 C17 N17 N3 8.8(6) . .
O17 C17 N17 C18 20.9(7) . .
C16 C17 N17 C18 -155.0(4) . .
C3 N3 N17 C17 -7.7(6) . .
C2 N3 N17 C17 -174.3(4) . .
C3 N3 N17 C18 155.8(4) . .
C2 N3 N17 C18 -10.8(5) . .
C17 N17 C18 N18 -125.2(4) . .
N3 N17 C18 N18 70.7(5) . .
N17 C18 N18 C19 84.6(5) . .
N17 C18 N18 C2A -73.3(5) . .
N2 C2A N18 C19 -113.3(4) . .
C2B C2A N18 C19 114.5(4) . .
C1A C2A N18 C19 0.7(5) . .
N2 C2A N18 C18 47.2(5) . .
C2B C2A N18 C18 -85.0(5) . .
C1A C2A N18 C18 161.2(4) . .
C18 N18 C19 O19 22.0(7) . .
C2A N18 C19 O19 -178.4(4) . .
C18 N18 C19 N19 -161.4(4) . .
C2A N18 C19 N19 -1.7(5) . .
O19 C19 N19 C1A 178.7(4) . .
N18 C19 N19 C1A 2.2(5) . .
O19 C19 N19 C20 3.4(7) . .
N18 C19 N19 C20 -173.2(4) . .
N1 C1A N19 C19 110.4(4) . .
C2A C1A N19 C19 -1.7(5) . .
C1B C1A N19 C19 -113.5(4) . .
N1 C1A N19 C20 -74.5(5) . .
C2A C1A N19 C20 173.5(4) . .
C1B C1A N19 C20 61.6(5) . .
C19 N19 C20 N9 -103.2(5) . 2_676
C1A N19 C20 N9 82.1(5) . 2_676
C81 N81 C81 N81 0.000(16) 2_766 2_766
C82 N81 C81 N81 -162(22) 2_766 2_766
C82 N81 C81 C81 -162(22) 2_766 2_766
N81 N81 C81 C81 0.00(3) 2_766 2_766
C81 N81 C81 C82 -3(4) 2_766 .
C82 N81 C81 C82 -166(18) 2_766 .
N81 N81 C81 C82 -3(4) 2_766 .
