#------------------------------------------------------------------------------
#$Date: 2019-06-12 12:40:46 +0300 (Wed, 12 Jun 2019) $
#$Revision: 215895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/13/1551377.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_1551377
loop_
_publ_author_name
'Max J. Kory'
'Michael Worle'
'Thomas Weber'
'Payam Payamyar'
'Stan W. van de Poll'
'Julia Dshemuchadse'
'Nils Trapp'
'Dieter Schluter'
_publ_section_title
;
 Gram-scale synthesis of two-dimensional polymer crystals and their
 structure analysis by X-ray diffraction
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              779
_journal_page_last               784
_journal_paper_doi               10.1038/nchem.2007
_journal_volume                  6
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_sum            'C168 H88 N26 O18'
_chemical_formula_weight         2758.64
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   19.4393(5)
_cell_length_b                   19.4393(5)
_cell_length_c                   28.547(2)
_cell_measurement_reflns_used    4207
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      29.4655
_cell_measurement_theta_min      4.1849
_cell_volume                     9342.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector_area_resol_mean 8.1188
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24699
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         4.19
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             4266
_exptl_crystal_preparation
;
irradiated for 48 h with a bluie LED tempered 
for 72 h at 60 deg. C and 120 deg. C for 12 h, followed by an 
irradiation for 10 h and tempering at
140 deg. C for 4 h and an irradiation for 4h, 
finally depolymerized at 180 deg C for three days 
;
_exptl_crystal_recrystallization_method 'crystallized from o-cyanopyridine'
_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         9295
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.2333
_refine_ls_R_factor_gt           0.1195
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3079
_refine_ls_wR_factor_ref         0.3914
_reflns_number_gt                3908
_reflns_number_total             9295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.2007-s6.cif
_cod_data_source_block           5
_cod_original_cell_volume        9342.1(8)
_cod_original_sg_symbol_H-M      'R 3'
_cod_database_code               1551377
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
N1 N 0.9186(6) 0.9470(5) 0.2198(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
O1 O 0.9468(4) 0.8439(4) 0.2188(3) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C15 C 0.9700(6) 0.9211(5) 0.2200(5) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
N2 N 0.9213(5) 0.9418(5) 0.0474(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
O2 O 0.9643(4) 0.8524(4) 0.0467(3) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C16 C 0.9816(5) 0.9272(6) 0.0473(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C1 C 0.8638(6) 0.7898(6) 0.2158(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C2 C 0.8191(5) 0.7570(6) 0.2550(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H2 H 0.8428 0.7728 0.2851 0.064 Uiso 0.595(5) 1 calc PR . 1
C3 C 0.7360(5) 0.6985(6) 0.2509(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H3 H 0.7032 0.6807 0.2780 0.064 Uiso 0.595(5) 1 calc PR . 1
C4 C 0.7067(5) 0.6706(6) 0.2105(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H4 H 0.6531 0.6288 0.2089 0.064 Uiso 0.595(5) 1 calc PR . 1
C5 C 0.7497(5) 0.6985(5) 0.1681(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C6 C 0.7177(5) 0.6708(5) 0.1243(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H6 H 0.6634 0.6308 0.1220 0.064 Uiso 0.595(5) 1 calc PR . 1
C7 C 0.7620(5) 0.6993(5) 0.0834(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C8 C 0.7300(5) 0.6689(6) 0.0387(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H8 H 0.6761 0.6282 0.0358 0.064 Uiso 0.595(5) 1 calc PR . 1
C9 C 0.7784(5) 0.6991(5) -0.0024(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H9 H 0.7574 0.6755 -0.0320 0.064 Uiso 0.595(5) 1 calc PR . 1
C10 C 0.8559(5) 0.7625(6) 0.0005(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H10 H 0.8871 0.7848 -0.0269 0.064 Uiso 0.595(5) 1 calc PR . 1
C11 C 0.8854(5) 0.7915(5) 0.0437(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C12 C 0.8421(5) 0.7632(6) 0.0864(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C13 C 0.8758(5) 0.7921(5) 0.1294(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H13 H 0.9296 0.8336 0.1310 0.064 Uiso 0.595(5) 1 calc PR . 1
C14 C 0.8323(5) 0.7616(6) 0.1716(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
N1C N 0.9202(8) 0.9542(8) 0.2354(5) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
O1C O 0.9483(5) 0.8531(5) 0.2379(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C15C C 0.9733(8) 0.9334(8) 0.2356(6) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
N2C N 0.9197(8) 0.9404(8) 0.0661(5) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
O2C O 0.9622(5) 0.8503(5) 0.0696(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C16C C 0.9785(7) 0.9257(8) 0.0649(6) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C1C C 0.8649(8) 0.7988(8) 0.2338(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C2C C 0.8209(6) 0.7872(7) 0.2730(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H2C H 0.8420 0.8208 0.2996 0.066 Uiso 0.405(5) 1 calc PR . 2
C3C C 0.7423(6) 0.7228(7) 0.2724(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H3C H 0.7103 0.7094 0.2997 0.066 Uiso 0.405(5) 1 calc PR . 2
C4C C 0.7115(8) 0.6783(8) 0.2310(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H4C H 0.6572 0.6378 0.2296 0.066 Uiso 0.405(5) 1 calc PR . 2
C5C C 0.7608(6) 0.6937(7) 0.1918(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C14C C 0.8398(6) 0.7574(7) 0.1929(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C6C C 0.7373(7) 0.6350(6) 0.1527(5) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H6C H 0.6780 0.6037 0.1512 0.066 Uiso 0.405(5) 1 calc PR . 2
C7C C 0.7696(5) 0.6852(7) 0.1054(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C8C C 0.7281(6) 0.6653(7) 0.0621(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H8C H 0.6741 0.6242 0.0604 0.066 Uiso 0.405(5) 1 calc PR . 2
C9C C 0.7665(7) 0.7056(7) 0.0236(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H9C H 0.7403 0.6905 -0.0059 0.066 Uiso 0.405(5) 1 calc PR . 2
C10C C 0.8414(6) 0.7670(7) 0.0257(5) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H10C H 0.8661 0.7961 -0.0019 0.066 Uiso 0.405(5) 1 calc PR . 2
C11C C 0.8819(7) 0.7879(7) 0.0663(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C12C C 0.8500(6) 0.7476(7) 0.1060(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C13C C 0.8947(6) 0.7612(7) 0.1540(5) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H13C H 0.9416 0.8162 0.1537 0.066 Uiso 0.405(5) 1 calc PR . 2
N1A N 0.7462(6) 0.3919(6) 0.2612(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
O1A O 0.6996(4) 0.4804(4) 0.2621(3) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C15A C 0.6865(6) 0.4059(6) 0.2601(5) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
N2A N 0.6124(5) 0.3624(5) 0.0891(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
O2A O 0.7164(4) 0.4863(4) 0.0899(3) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C16A C 0.6921(6) 0.4100(6) 0.0887(5) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C1A C 0.7804(6) 0.5412(6) 0.2632(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C2A C 0.8141(5) 0.5721(6) 0.3058(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H2A H 0.7848 0.5508 0.3338 0.064 Uiso 0.595(5) 1 calc PR . 1
C3A C 0.8938(5) 0.6365(6) 0.3073(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H3A H 0.9184 0.6578 0.3366 0.064 Uiso 0.595(5) 1 calc PR . 1
C4A C 0.9322(6) 0.6658(6) 0.2693(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H4A H 0.9846 0.7097 0.2717 0.064 Uiso 0.595(5) 1 calc PR . 1
C5A C 0.9025(5) 0.6376(6) 0.2238(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C6A C 0.9437(5) 0.6672(5) 0.1822(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H6A H 0.9968 0.7102 0.1834 0.064 Uiso 0.595(5) 1 calc PR . 1
C7A C 0.9101(5) 0.6364(6) 0.1388(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C8A C 0.9542(5) 0.6646(6) 0.0967(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H8A H 1.0086 0.7047 0.0977 0.064 Uiso 0.595(5) 1 calc PR . 1
C9A C 0.9161(5) 0.6323(6) 0.0524(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H9A H 0.9457 0.6517 0.0243 0.064 Uiso 0.595(5) 1 calc PR . 1
C10A C 0.8365(5) 0.5730(6) 0.0501(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H10A H 0.8104 0.5542 0.0209 0.064 Uiso 0.595(5) 1 calc PR . 1
C11A C 0.7975(5) 0.5429(6) 0.0911(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C12A C 0.8296(5) 0.5750(6) 0.1362(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
C13A C 0.7874(5) 0.5420(5) 0.1764(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
H13A H 0.7350 0.4981 0.1741 0.064 Uiso 0.595(5) 1 calc PR . 1
C14A C 0.8200(5) 0.5717(6) 0.2214(4) 0.0536(6) Uiso 0.595(5) 1 d PD . 1
N1D N 0.7445(8) 0.3924(8) 0.2456(5) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
O1D O 0.7032(5) 0.4841(5) 0.2432(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C15D C 0.6862(8) 0.4060(8) 0.2442(6) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
N2D N 0.6157(8) 0.3572(7) 0.0753(5) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
O2D O 0.7188(5) 0.4840(6) 0.0725(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C16D C 0.6929(7) 0.4060(9) 0.0759(6) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C1D C 0.7850(8) 0.5450(8) 0.2440(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C2D C 0.8215(7) 0.5621(8) 0.2864(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H2D H 0.7957 0.5314 0.3134 0.066 Uiso 0.405(5) 1 calc PR . 2
C3D C 0.8995(7) 0.6276(8) 0.2886(5) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H3D H 0.9264 0.6436 0.3177 0.066 Uiso 0.405(5) 1 calc PR . 2
C4D C 0.9372(8) 0.6689(8) 0.2474(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H4D H 0.9907 0.7112 0.2484 0.066 Uiso 0.405(5) 1 calc PR . 2
C5D C 0.8957(6) 0.6476(7) 0.2047(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C14D C 0.8169(6) 0.5835(7) 0.2031(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C6D C 0.9280(7) 0.6996(6) 0.1624(5) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H6D H 0.9872 0.7312 0.1653 0.066 Uiso 0.405(5) 1 calc PR . 2
C7D C 0.9061(5) 0.6422(7) 0.1182(5) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C8D C 0.9553(7) 0.6570(7) 0.0782(5) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H8D H 1.0048 0.7048 0.0755 0.066 Uiso 0.405(5) 1 calc PR . 2
C9D C 0.9299(6) 0.6017(7) 0.0444(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H9D H 0.9666 0.6028 0.0221 0.066 Uiso 0.405(5) 1 calc PR . 2
C10D C 0.8529(5) 0.5448(8) 0.0418(5) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H10D H 0.8349 0.5086 0.0163 0.066 Uiso 0.405(5) 1 calc PR . 2
C11D C 0.8013(7) 0.5388(8) 0.0752(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C12D C 0.8265(7) 0.5784(7) 0.1158(4) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
C13D C 0.7712(6) 0.5716(7) 0.1580(5) 0.0551(9) Uiso 0.405(5) 1 d PD . 2
H13D H 0.7245 0.5165 0.1582 0.066 Uiso 0.405(5) 1 calc PR . 2
N2B N 0.4043(4) 0.7358(4) 0.2926(3) 0.0815(17) Uani 1 1 d . A 1
O2B O 0.4619(3) 0.6570(3) 0.2936(3) 0.0940(16) Uani 1 1 d . B 1
C16B C 0.3973(5) 0.6652(5) 0.2925(4) 0.088(2) Uani 1 1 d . . 1
N1B N 0.3237(3) 0.5923(4) 0.1235(4) 0.0804(17) Uani 1 1 d . . 1
O1B O 0.4542(3) 0.6436(3) 0.1215(3) 0.1019(18) Uani 1 1 d . B 1
C15B C 0.3949(4) 0.6589(5) 0.1220(4) 0.082(2) Uani 1 1 d . B 1
C13B C 0.5356(4) 0.7186(4) 0.2056(4) 0.081(2) Uani 1 1 d . B 1
H13B H 0.4822 0.6760 0.2065 0.097 Uiso 1 1 calc R B 1
C14B C 0.5728(5) 0.7446(4) 0.1638(4) 0.082(2) Uani 1 1 d . B 1
C1B C 0.5340(5) 0.7104(6) 0.1208(5) 0.098(3) Uani 1 1 d . B 1
C2B C 0.5742(6) 0.7332(6) 0.0789(5) 0.116(3) Uani 1 1 d . B 1
H2B H 0.5489 0.7060 0.0508 0.139 Uiso 1 1 calc R B 1
C3B C 0.6535(7) 0.7975(8) 0.0777(6) 0.123(4) Uani 1 1 d . B 1
H3B H 0.6795 0.8161 0.0484 0.148 Uiso 1 1 calc R B 1
C4B C 0.6920(7) 0.8322(6) 0.1171(6) 0.111(3) Uani 1 1 d . B 1
H4B H 0.7462 0.8727 0.1159 0.133 Uiso 1 1 calc R B 1
C5B C 0.6530(5) 0.8095(5) 0.1603(5) 0.099(3) Uani 1 1 d . B 1
C6B C 0.6909(5) 0.8437(5) 0.2024(6) 0.100(3) Uani 1 1 d . B 1
H6B H 0.7448 0.8851 0.2016 0.120 Uiso 1 1 calc R B 1
C7B C 0.6532(5) 0.8198(5) 0.2454(5) 0.098(3) Uani 1 1 d . B 1
C8B C 0.6895(6) 0.8511(6) 0.2909(7) 0.126(4) Uani 1 1 d . B 1
H8B H 0.7432 0.8928 0.2915 0.151 Uiso 1 1 calc R B 1
C9B C 0.6507(7) 0.8241(8) 0.3330(6) 0.129(4) Uani 1 1 d . B 1
H9B H 0.6756 0.8483 0.3618 0.155 Uiso 1 1 calc R B 1
C10B C 0.5762(8) 0.7620(7) 0.3317(5) 0.126(4) Uani 1 1 d . B 1
H10B H 0.5494 0.7414 0.3606 0.151 Uiso 1 1 calc R B 1
C11B C 0.5379(6) 0.7279(5) 0.2920(5) 0.105(3) Uani 1 1 d . B 1
C12B C 0.5741(5) 0.7531(5) 0.2460(5) 0.092(3) Uani 1 1 d . B 1
N3B N 0.5318(8) 0.8806(8) 0.0619(6) 0.116(3) Uiso 0.320(6) 1 d PD C 1
C24B C 0.5296(10) 0.9068(10) 0.0938(6) 0.116(3) Uiso 0.320(6) 1 d PD C 1
C25B C 0.5275(10) 0.9466(9) 0.1318(5) 0.116(3) Uiso 0.320(6) 1 d PD C 1
N26B N 0.5277(10) 0.9213(8) 0.1760(5) 0.116(3) Uiso 0.320(6) 1 d PD C 1
C27B C 0.5267(11) 0.9644(10) 0.2138(5) 0.116(3) Uiso 0.320(6) 1 d PD C 1
H27B H 0.5208 0.9452 0.2450 0.139 Uiso 0.320(6) 1 calc PR C 1
C28B C 0.5347(13) 1.0352(9) 0.2037(5) 0.116(3) Uiso 0.320(6) 1 d PD C 1
H28B H 0.5368 1.0670 0.2295 0.139 Uiso 0.320(6) 1 calc PR C 1
C29B C 0.5401(10) 1.0658(9) 0.1612(5) 0.116(3) Uiso 0.320(6) 1 d PD C 1
H29B H 0.5508 1.1188 0.1570 0.139 Uiso 0.320(6) 1 calc PR C 1
C30B C 0.5294(9) 1.0174(8) 0.1244(5) 0.116(3) Uiso 0.320(6) 1 d PD C 1
H30B H 0.5231 1.0322 0.0937 0.139 Uiso 0.320(6) 1 calc PR C 1
N3C N 0.5318(8) 0.8806(8) 0.0619(6) 0.116(3) Uiso 0.320(6) 1 d PD C 2
C24C C 0.5296(10) 0.9068(10) 0.0938(6) 0.116(3) Uiso 0.320(6) 1 d PD C 2
C25C C 0.5275(10) 0.9466(9) 0.1318(5) 0.116(3) Uiso 0.320(6) 1 d PD C 2
C26C C 0.5277(10) 0.9213(8) 0.1760(5) 0.116(3) Uiso 0.320(6) 1 d PD C 2
H26C H 0.5284 0.8733 0.1809 0.139 Uiso 0.320(6) 1 calc PR C 2
C27C C 0.5267(11) 0.9644(10) 0.2138(5) 0.116(3) Uiso 0.320(6) 1 d PD C 2
H27C H 0.5208 0.9452 0.2450 0.139 Uiso 0.320(6) 1 calc PR C 2
C28C C 0.5347(13) 1.0352(9) 0.2037(5) 0.116(3) Uiso 0.320(6) 1 d PD C 2
H28C H 0.5368 1.0670 0.2295 0.139 Uiso 0.320(6) 1 calc PR C 2
C29C C 0.5401(10) 1.0658(9) 0.1612(5) 0.116(3) Uiso 0.320(6) 1 d PD C 2
H29C H 0.5508 1.1188 0.1570 0.139 Uiso 0.320(6) 1 calc PR C 2
N30C N 0.5294(9) 1.0174(8) 0.1244(5) 0.116(3) Uiso 0.320(6) 1 d PD C 2
N3D N 0.482(2) 0.979(2) 0.0849(7) 0.171(8) Uiso 0.180(6) 1 d PD C 3
C24D C 0.4897(18) 0.976(2) 0.1213(7) 0.171(8) Uiso 0.180(6) 1 d PD C 3
C25D C 0.512(2) 0.9773(17) 0.1660(7) 0.171(8) Uiso 0.180(6) 1 d PD C 3
N26D N 0.508(3) 0.9130(17) 0.1872(9) 0.171(8) Uiso 0.180(6) 1 d PD C 3
C27D C 0.518(2) 0.9127(19) 0.2348(10) 0.171(8) Uiso 0.180(6) 1 d PD C 3
H27D H 0.5218 0.8713 0.2503 0.206 Uiso 0.180(6) 1 calc PR C 3
C28D C 0.523(2) 0.975(2) 0.2576(7) 0.171(8) Uiso 0.180(6) 1 d PD C 3
H28D H 0.5169 0.9703 0.2907 0.206 Uiso 0.180(6) 1 calc PR C 3
C29D C 0.534(3) 1.0425(19) 0.2388(9) 0.171(8) Uiso 0.180(6) 1 d PD C 3
H29D H 0.5426 1.0864 0.2576 0.206 Uiso 0.180(6) 1 calc PR C 3
C30D C 0.534(3) 1.0453(16) 0.1913(8) 0.171(8) Uiso 0.180(6) 1 d PD C 3
H30D H 0.5483 1.0939 0.1756 0.206 Uiso 0.180(6) 1 calc PR C 3
N3E N 0.482(2) 0.979(2) 0.0849(7) 0.171(8) Uiso 0.180(6) 1 d P C 4
C24E C 0.4897(18) 0.976(2) 0.1213(7) 0.171(8) Uiso 0.180(6) 1 d P C 4
C25E C 0.512(2) 0.9773(17) 0.1660(7) 0.171(8) Uiso 0.180(6) 1 d P C 4
C26E C 0.508(3) 0.9130(17) 0.1872(9) 0.171(8) Uiso 0.180(6) 1 d P C 4
H26E H 0.4987 0.8682 0.1690 0.206 Uiso 0.180(6) 1 calc PR C 4
C27E C 0.518(2) 0.9127(19) 0.2348(10) 0.171(8) Uiso 0.180(6) 1 d P C 4
H27E H 0.5218 0.8713 0.2503 0.206 Uiso 0.180(6) 1 calc PR C 4
C28E C 0.523(2) 0.975(2) 0.2576(7) 0.171(8) Uiso 0.180(6) 1 d P C 4
H28E H 0.5169 0.9703 0.2907 0.206 Uiso 0.180(6) 1 calc PR C 4
C29E C 0.534(3) 1.0425(19) 0.2388(9) 0.171(8) Uiso 0.180(6) 1 d P C 4
H29E H 0.5426 1.0864 0.2576 0.206 Uiso 0.180(6) 1 calc PR C 4
N30E N 0.534(3) 1.0453(16) 0.1913(8) 0.171(8) Uiso 0.180(6) 1 d P C 4
N3 N 0.532(3) 0.866(3) 0.0304(18) 0.193(7) Uiso 0.17 1 d PD C -1
C24 C 0.479(3) 0.818(3) 0.0166(18) 0.193(7) Uiso 0.17 1 d PD C -1
C25 C 0.408(3) 0.756(3) 0.008(2) 0.193(7) Uiso 0.17 1 d PD C -1
N26 N 0.399(4) 0.683(3) 0.000(2) 0.193(7) Uiso 0.17 1 d PD C -1
C27 C 0.327(4) 0.616(3) 0.009(3) 0.193(7) Uiso 0.17 1 d PD C -1
H27 H 0.3219 0.5649 0.0132 0.231 Uiso 0.17 1 calc PR C -1
C28 C 0.265(3) 0.629(2) 0.011(3) 0.193(7) Uiso 0.17 1 d PD C -1
H28 H 0.2148 0.5841 0.0175 0.231 Uiso 0.17 1 calc PR C -1
C29 C 0.267(3) 0.698(3) 0.005(2) 0.193(7) Uiso 0.17 1 d PD C -1
H29 H 0.2225 0.7015 -0.0047 0.231 Uiso 0.17 1 calc PR C -1
C30 C 0.341(3) 0.763(2) 0.014(2) 0.193(7) Uiso 0.17 1 d PD C -1
H30 H 0.3455 0.8114 0.0240 0.231 Uiso 0.17 1 calc PR C -1
N3A N 0.532(3) 0.866(3) 0.0304(18) 0.193(7) Uiso 0.17 1 d P C -2
C24A C 0.479(3) 0.818(3) 0.0166(18) 0.193(7) Uiso 0.17 1 d P C -2
C25A C 0.408(3) 0.756(3) 0.008(2) 0.193(7) Uiso 0.17 1 d P C -2
C26A C 0.399(4) 0.683(3) 0.000(2) 0.193(7) Uiso 0.17 1 d P C -2
H26A H 0.4431 0.6787 -0.0103 0.231 Uiso 0.17 1 calc PR C -2
C27A C 0.327(4) 0.616(3) 0.009(3) 0.193(7) Uiso 0.17 1 d P C -2
H27A H 0.3219 0.5649 0.0132 0.231 Uiso 0.17 1 calc PR C -2
C28A C 0.265(3) 0.629(2) 0.011(3) 0.193(7) Uiso 0.17 1 d P C -2
H28A H 0.2148 0.5841 0.0175 0.231 Uiso 0.17 1 calc PR C -2
C29A C 0.267(3) 0.698(3) 0.005(2) 0.193(7) Uiso 0.17 1 d P C -2
H29A H 0.2225 0.7015 -0.0047 0.231 Uiso 0.17 1 calc PR C -2
N30A N 0.341(3) 0.763(2) 0.014(2) 0.193(7) Uiso 0.17 1 d P C -2
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
C15 N1 C15 116.3(10) . 3_675
C15 O1 C1 116.9(7) . .
N1 C15 O1 122.2(8) . .
N1 C15 N1 123.7(10) . 2_765
O1 C15 N1 114.1(9) . 2_765
C16 N2 C16 112.5(10) 3_675 .
C16 O2 C11 120.1(7) . .
O2 C16 N2 114.7(9) . 2_765
O2 C16 N2 117.9(8) . .
N2 C16 N2 127.5(10) 2_765 .
C2 C1 C14 120.6(9) . .
C2 C1 O1 121.1(8) . .
C14 C1 O1 117.4(7) . .
C1 C2 C3 120.1(8) . .
C4 C3 C2 119.5(8) . .
C3 C4 C5 123.8(9) . .
C6 C5 C4 124.1(8) . .
C6 C5 C14 118.7(7) . .
C4 C5 C14 117.1(7) . .
C5 C6 C7 122.5(7) . .
C6 C7 C8 122.5(8) . .
C6 C7 C12 119.1(7) . .
C8 C7 C12 118.4(7) . .
C7 C8 C9 120.5(8) . .
C10 C9 C8 120.8(8) . .
C11 C10 C9 117.8(8) . .
C10 C11 O2 117.8(7) . .
C10 C11 C12 124.8(8) . .
O2 C11 C12 117.4(7) . .
C13 C12 C11 122.5(8) . .
C13 C12 C7 119.9(7) . .
C11 C12 C7 117.5(7) . .
C12 C13 C14 121.6(7) . .
C1 C14 C13 123.5(8) . .
C1 C14 C5 118.4(7) . .
C13 C14 C5 118.1(7) . .
C15C N1C C15C 102.4(16) 3_675 .
C15C O1C C1C 117.3(9) . .
N1C C15C N1C 137.6(16) 2_765 .
N1C C15C O1C 104.3(13) 2_765 .
N1C C15C O1C 118.1(12) . .
N1C C15C C15C 99.9(9) 2_765 3_675
N1C C15C C15C 37.6(10) . 3_675
O1C C15C C15C 155.6(13) . 3_675
N1C C15C C15C 39.9(9) 2_765 2_765
N1C C15C C15C 97.6(10) . 2_765
O1C C15C C15C 144.2(13) . 2_765
C15C C15C C15C 60.001(4) 3_675 2_765
C16C N2C C16C 111.4(15) . 3_675
C16C O2C C11C 118.9(7) . .
N2C C16C O2C 118.7(10) . .
N2C C16C N2C 128.4(15) . 2_765
O2C C16C N2C 112.1(12) . 2_765
C2C C1C C14C 126.8(12) . .
C2C C1C O1C 116.2(8) . .
C14C C1C O1C 116.5(8) . .
C1C C2C C3C 116.7(9) . .
C4C C3C C2C 119.7(8) . .
C5C C4C C3C 120.1(12) . .
C4C C5C C14C 119.7(8) . .
C4C C5C C6C 121.1(10) . .
C14C C5C C6C 118.1(9) . .
C1C C14C C5C 116.7(9) . .
C1C C14C C13C 124.3(10) . .
C5C C14C C13C 117.2(9) . .
C5C C6C C7C 106.7(7) . .
C5C C6C C13D 114.4(9) . .
C7C C6C C13D 110.4(9) . .
C8C C7C C12C 118.4(11) . .
C8C C7C C6C 125.0(8) . .
C12C C7C C6C 116.0(8) . .
C9C C8C C7C 118.7(9) . .
C8C C9C C10C 121.4(9) . .
C11C C10C C9C 121.2(11) . .
C12C C11C C10C 121.4(9) . .
C12C C11C O2C 115.6(9) . .
C10C C11C O2C 122.8(9) . .
C11C C12C C7C 118.6(9) . .
C11C C12C C13C 125.7(9) . .
C7C C12C C13C 115.7(9) . .
C14C C13C C12C 108.3(7) . .
C14C C13C C6D 112.5(10) . .
C12C C13C C6D 113.1(9) . .
C15A N1A C15A 110.6(11) . 3_665
C15A O1A C1A 115.7(7) . .
N1A C15A N1A 129.3(11) . 2_655
N1A C15A O1A 120.7(9) . .
N1A C15A O1A 109.7(9) 2_655 .
C16A N2A C16A 112.1(11) . 2_655
C16A O2A C11A 121.2(7) . .
O2A C16A N2A 114.6(8) . .
O2A C16A N2A 117.5(9) . 3_665
N2A C16A N2A 127.8(11) . 3_665
C2A C1A C14A 122.4(9) . .
C2A C1A O1A 118.2(7) . .
C14A C1A O1A 119.1(7) . .
C1A C2A C3A 118.9(8) . .
C4A C3A C2A 120.1(8) . .
C3A C4A C5A 124.9(9) . .
C6A C5A C4A 125.9(8) . .
C6A C5A C14A 118.3(7) . .
C4A C5A C14A 115.8(7) . .
C5A C6A C7A 122.4(7) . .
C6A C7A C12A 119.6(7) . .
C6A C7A C8A 121.7(7) . .
C12A C7A C8A 118.7(7) . .
C7A C8A C9A 119.7(8) . .
C10A C9A C8A 121.2(7) . .
C11A C10A C9A 117.7(8) . .
C10A C11A O2A 118.8(7) . .
C10A C11A C12A 124.1(8) . .
O2A C11A C12A 116.1(7) . .
C13A C12A C7A 120.0(7) . .
C13A C12A C11A 121.4(8) . .
C7A C12A C11A 118.2(7) . .
C12A C13A C14A 121.8(7) . .
C1A C14A C13A 124.5(8) . .
C1A C14A C5A 117.8(7) . .
C13A C14A C5A 117.7(7) . .
C15D N1D C15D 112.2(16) . 3_665
C15D O1D C1D 117.8(9) . .
N1D C15D N1D 127.6(16) . 2_655
N1D C15D O1D 118.3(12) . .
N1D C15D O1D 114.1(13) 2_655 .
C16D N2D C16D 116.2(17) 2_655 .
C16D O2D C11D 119.4(8) . .
N2D C16D N2D 123.8(17) 3_665 .
N2D C16D O2D 118.3(13) 3_665 .
N2D C16D O2D 117.6(11) . .
C14D C1D C2D 126.4(12) . .
C14D C1D O1D 117.1(8) . .
C2D C1D O1D 116.3(8) . .
C1D C2D C3D 116.9(9) . .
C4D C3D C2D 119.9(9) . .
C5D C4D C3D 119.9(12) . .
C4D C5D C14D 119.8(8) . .
C4D C5D C6D 121.0(10) . .
C14D C5D C6D 118.3(9) . .
C1D C14D C5D 117.0(9) . .
C1D C14D C13D 125.1(10) . .
C5D C14D C13D 117.2(9) . .
C5D C6D C7D 106.9(7) . .
C5D C6D C13C 115.2(10) . .
C7D C6D C13C 109.3(9) . .
C12D C7D C8D 117.8(11) . .
C12D C7D C6D 116.2(8) . .
C8D C7D C6D 125.2(8) . .
C9D C8D C7D 118.3(9) . .
C8D C9D C10D 120.7(9) . .
C11D C10D C9D 120.4(11) . .
C12D C11D C10D 121.4(9) . .
C12D C11D O2D 115.4(8) . .
C10D C11D O2D 122.8(9) . .
C11D C12D C7D 117.8(9) . .
C11D C12D C13D 125.2(9) . .
C7D C12D C13D 115.9(9) . .
C14D C13D C12D 108.3(7) . .
C14D C13D C6C 112.5(10) . .
C12D C13D C6C 111.9(9) . .
C16B N2B C16B 112.2(8) . 2_665
C16B O2B C11B 117.5(6) . .
N2B C16B N2B 127.8(8) . 3_565
N2B C16B O2B 120.8(7) . .
N2B C16B O2B 111.4(8) 3_565 .
C15B N1B C15B 113.8(7) 3_565 .
C15B O1B C1B 117.5(6) . .
N1B C15B O1B 121.7(7) 2_665 .
N1B C15B N1B 126.0(7) 2_665 .
O1B C15B N1B 112.1(7) . .
C14B C13B C12B 120.3(8) . .
C13B C14B C1B 121.7(8) . .
C13B C14B C5B 122.1(9) . .
C1B C14B C5B 116.2(9) . .
C2B C1B C14B 121.1(9) . .
C2B C1B O1B 119.0(10) . .
C14B C1B O1B 119.4(8) . .
C1B C2B C3B 119.8(12) . .
C4B C3B C2B 120.8(12) . .
C3B C4B C5B 120.4(12) . .
C6B C5B C4B 122.4(10) . .
C6B C5B C14B 116.2(10) . .
C4B C5B C14B 121.2(12) . .
C7B C6B C5B 122.7(8) . .
C6B C7B C12B 117.5(10) . .
C6B C7B C8B 125.8(10) . .
C12B C7B C8B 116.4(11) . .
C9B C8B C7B 124.1(9) . .
C10B C9B C8B 117.2(13) . .
C11B C10B C9B 123.5(13) . .
C10B C11B O2B 120.2(11) . .
C10B C11B C12B 122.9(10) . .
O2B C11B C12B 116.4(9) . .
C13B C12B C7B 121.0(10) . .
C13B C12B C11B 123.2(8) . .
C7B C12B C11B 115.8(10) . .
N3 N3B C24B 167(4) . .
N3 N3B C24 33(3) . .
C24B N3B C24 147(2) . .
N3B C24B C25B 174.0(17) . .
C24B C25B N26B 122.4(13) . .
C24B C25B C30B 117.3(11) . .
N26B C25B C30B 120.2(15) . .
C25B N26B C27B 120.5(13) . .
C28B C27B N26B 115.3(14) . .
C29B C28B C27B 127.0(16) . .
C28B C29B C30B 116.4(13) . .
C29B C30B C25B 119.6(13) . .
N3D C24D C25D 171(2) . .
C24D C25D N26D 122.4(13) . .
C24D C25D C30D 117.4(11) . .
N26D C25D C30D 120.1(16) . .
C25D N26D C27D 120.2(13) . .
C28D C27D N26D 115.0(14) . .
C29D C28D C27D 126.7(16) . .
C28D C29D C30D 116.2(13) . .
C29D C30D C25D 119.4(13) . .
N3B N3 C24 118(6) . .
N3 C24 C25 169(7) . .
N3 C24 N3B 29(3) . .
C25 C24 N3B 140(5) . .
C24 C25 N26 119(3) . .
C24 C25 C30 120(3) . .
N26 C25 C30 119(2) . .
C25 N26 C27 120(2) . .
C28 C27 N26 114(2) . .
C29 C28 C27 127(3) . .
C28 C29 C30 113(2) . .
C25 C30 C29 119(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C15 1.323(11) .
N1 C15 1.409(12) 3_675
O1 C15 1.336(10) .
O1 C1 1.422(11) .
C15 N1 1.409(12) 2_765
N2 C16 1.318(12) 3_675
N2 C16 1.337(11) .
O2 C16 1.318(10) .
O2 C11 1.396(10) .
C16 N2 1.318(12) 2_765
C1 C2 1.364(12) .
C1 C14 1.391(12) .
C2 C3 1.442(11) .
C3 C4 1.280(11) .
C4 C5 1.415(11) .
C5 C6 1.381(11) .
C5 C14 1.457(11) .
C6 C7 1.389(11) .
C7 C8 1.414(11) .
C7 C12 1.429(11) .
C8 C9 1.432(11) .
C9 C10 1.392(11) .
C10 C11 1.357(12) .
C11 C12 1.426(12) .
C12 C13 1.374(11) .
C13 C14 1.419(12) .
N1C C15C 1.222(18) 3_675
N1C C15C 1.284(15) .
O1C C15C 1.385(15) .
O1C C1C 1.431(15) .
C15C N1C 1.222(18) 2_765
C15C C15C 1.95(2) 3_675
C15C C15C 1.95(2) 2_765
N2C C16C 1.312(14) .
N2C C16C 1.388(17) 3_675
O2C C16C 1.342(15) .
O2C C11C 1.423(12) .
C16C N2C 1.388(17) 2_765
C1C C2C 1.358(11) .
C1C C14C 1.360(11) .
C2C C3C 1.411(12) .
C3C C4C 1.407(10) .
C4C C5C 1.407(10) .
C5C C14C 1.410(12) .
C5C C6C 1.495(15) .
C14C C13C 1.516(15) .
C6C C7C 1.600(16) .
C6C C13D 1.669(17) .
C7C C8C 1.420(10) .
C7C C12C 1.421(10) .
C8C C9C 1.339(11) .
C9C C10C 1.346(10) .
C10C C11C 1.344(10) .
C11C C12C 1.340(11) .
C12C C13C 1.574(15) .
C13C C6D 1.639(17) .
N1A C15A 1.319(11) .
N1A C15A 1.341(13) 3_665
O1A C15A 1.341(10) .
O1A C1A 1.417(11) .
C15A N1A 1.341(13) 2_655
N2A C16A 1.349(11) .
N2A C16A 1.396(14) 2_655
O2A C16A 1.311(11) .
O2A C11A 1.402(10) .
C16A N2A 1.396(14) 3_665
C1A C2A 1.369(12) .
C1A C14A 1.381(12) .
C2A C3A 1.425(11) .
C3A C4A 1.279(11) .
C4A C5A 1.416(11) .
C5A C6A 1.386(11) .
C5A C14A 1.471(11) .
C6A C7A 1.387(11) .
C7A C12A 1.417(10) .
C7A C8A 1.418(11) .
C8A C9A 1.441(11) .
C9A C10A 1.394(11) .
C10A C11A 1.357(12) .
C11A C12A 1.430(12) .
C12A C13A 1.369(11) .
C13A C14A 1.422(12) .
N1D C15D 1.285(15) .
N1D C15D 1.355(19) 3_665
O1D C15D 1.383(15) .
O1D C1D 1.431(15) .
C15D N1D 1.355(19) 2_655
N2D C16D 1.213(19) 2_655
N2D C16D 1.315(14) .
O2D C16D 1.342(15) .
O2D C11D 1.415(12) .
C16D N2D 1.213(19) 3_665
C1D C14D 1.358(11) .
C1D C2D 1.359(11) .
C2D C3D 1.411(12) .
C3D C4D 1.406(10) .
C4D C5D 1.405(10) .
C5D C14D 1.411(12) .
C5D C6D 1.494(15) .
C14D C13D 1.513(15) .
C6D C7D 1.596(16) .
C7D C12D 1.422(10) .
C7D C8D 1.423(10) .
C8D C9D 1.340(11) .
C9D C10D 1.348(10) .
C10D C11D 1.346(10) .
C11D C12D 1.342(11) .
C12D C13D 1.575(15) .
N2B C16B 1.312(10) .
N2B C16B 1.316(10) 2_665
O2B C16B 1.341(9) .
O2B C11B 1.432(11) .
C16B N2B 1.316(10) 3_565
N1B C15B 1.304(9) 3_565
N1B C15B 1.343(9) .
O1B C15B 1.327(9) .
O1B C1B 1.441(10) .
C15B N1B 1.304(9) 2_665
C13B C14B 1.356(12) .
C13B C12B 1.357(12) .
C14B C1B 1.419(13) .
C14B C5B 1.437(12) .
C1B C2B 1.376(15) .
C2B C3B 1.419(15) .
C3B C4B 1.334(16) .
C4B C5B 1.397(15) .
C5B C6B 1.393(14) .
C6B C7B 1.386(15) .
C7B C12B 1.432(11) .
C7B C8B 1.457(17) .
C8B C9B 1.376(19) .
C9B C10B 1.345(17) .
C10B C11B 1.335(15) .
C11B C12B 1.455(14) .
N3B N3 0.94(4) .
N3B C24B 1.055(17) .
N3B C24 1.72(5) .
C24B C25B 1.34(2) .
C25B N26B 1.355(13) .
C25B C30B 1.374(14) .
N26B C27B 1.372(15) .
C27B C28B 1.337(14) .
C28B C29B 1.331(14) .
C29B C30B 1.357(15) .
N3D C24D 1.057(17) .
C24D C25D 1.34(2) .
C25D N26D 1.356(13) .
C25D C30D 1.375(14) .
N26D C27D 1.373(15) .
C27D C28D 1.339(14) .
C28D C29D 1.331(14) .
C29D C30D 1.358(15) .
N3 C24 1.06(2) .
C24 C25 1.33(3) .
C25 N26 1.36(2) .
C25 C30 1.37(2) .
N26 C27 1.38(2) .
C27 C28 1.35(2) .
C28 C29 1.33(2) .
C29 C30 1.38(2) .
