#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/00/4300051.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_4300051
loop_
_publ_author_name
'Françoise Arnaud-Neu'
'Saowarux Fuangswasdi'
'Beatrice Maubert'
'Jane Nelson'
'Vickie McKee'
_publ_section_title
;
Binding Properties of Octaaminocryptands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              573
_journal_page_last               579
_journal_paper_doi               10.1021/ic9905704
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C36 H54 N8'
_chemical_formula_weight         598.87
_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                90.730(10)
_cell_angle_beta                 90.940(10)
_cell_angle_gamma                90.746(7)
_cell_formula_units_Z            4
_cell_length_a                   9.5170(10)
_cell_length_b                   15.584(2)
_cell_length_c                   23.617(4)
_cell_measurement_temperature    153(2)
_cell_volume                     3501.6(8)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11887
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         10970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0506
_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)+(0.0485P)²+0.6970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                7038
_reflns_number_total             10970
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4300051
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
N1 N 0.51364(19) 0.30388(12) 0.50314(8) 0.0322(5) Uani 1 1 d . . .
C1A C 0.4060(2) 0.32007(15) 0.54580(9) 0.0335(6) Uani 1 1 d . . .
H1A1 H 0.4509 0.3462 0.5801 0.040 Uiso 1 1 calc R . .
H1A2 H 0.3618 0.2650 0.5567 0.040 Uiso 1 1 calc R . .
C2A C 0.2942(2) 0.37938(14) 0.52315(9) 0.0331(6) Uani 1 1 d . . .
H2A1 H 0.2334 0.3983 0.5544 0.040 Uiso 1 1 calc R . .
H2A2 H 0.3391 0.4309 0.5068 0.040 Uiso 1 1 calc R . .
N11A N 0.2094(2) 0.33424(13) 0.47964(8) 0.0354(5) Uani 1 1 d . . .
C3A C 0.1103(3) 0.38948(16) 0.45122(10) 0.0434(7) Uani 1 1 d . . .
H3A1 H 0.1600 0.4420 0.4388 0.052 Uiso 1 1 calc R . .
H3A2 H 0.0373 0.4070 0.4783 0.052 Uiso 1 1 calc R . .
C4A C 0.0408(2) 0.34583(16) 0.40056(10) 0.0354(6) Uani 1 1 d . . .
C5A C 0.0098(3) 0.25828(16) 0.39968(10) 0.0399(6) Uani 1 1 d . . .
H5A H 0.0335 0.2243 0.4315 0.048 Uiso 1 1 calc R . .
C6A C -0.0554(3) 0.22056(16) 0.35283(10) 0.0431(6) Uani 1 1 d . . .
H6A H -0.0755 0.1607 0.3526 0.052 Uiso 1 1 calc R . .
C7A C -0.0917(2) 0.26875(16) 0.30615(10) 0.0379(6) Uani 1 1 d . . .
H7A H -0.1371 0.2420 0.2743 0.046 Uiso 1 1 calc R . .
C8A C -0.0620(2) 0.35617(16) 0.30585(10) 0.0351(6) Uani 1 1 d . . .
C9A C 0.0044(2) 0.39326(16) 0.35339(10) 0.0375(6) Uani 1 1 d . . .
H9A H 0.0254 0.4530 0.3535 0.045 Uiso 1 1 calc R . .
C10A C -0.1015(3) 0.41282(16) 0.25693(10) 0.0423(6) Uani 1 1 d . . .
H10A H -0.1857 0.4459 0.2671 0.051 Uiso 1 1 calc R . .
H10B H -0.0238 0.4543 0.2507 0.051 Uiso 1 1 calc R . .
N12A N -0.1304(2) 0.36613(14) 0.20486(8) 0.0422(5) Uani 1 1 d . . .
C11A C -0.1744(3) 0.42169(17) 0.15854(10) 0.0446(7) Uani 1 1 d . . .
H11G H -0.1167 0.4750 0.1592 0.054 Uiso 1 1 calc R . .
H11H H -0.2740 0.4375 0.1631 0.054 Uiso 1 1 calc R . .
C12A C -0.1566(3) 0.37469(17) 0.10272(10) 0.0430(7) Uani 1 1 d . . .
H12G H -0.2029 0.3175 0.1044 0.052 Uiso 1 1 calc R . .
H12H H -0.2027 0.4073 0.0720 0.052 Uiso 1 1 calc R . .
N2 N -0.0073(2) 0.36429(12) 0.09009(8) 0.0358(5) Uani 1 1 d . . .
C1B C 0.5685(3) 0.21609(15) 0.50513(10) 0.0390(6) Uani 1 1 d . . .
H1B1 H 0.5704 0.1963 0.5448 0.047 Uiso 1 1 calc R . .
H1B2 H 0.6660 0.2159 0.4911 0.047 Uiso 1 1 calc R . .
C2B C 0.4785(3) 0.15548(16) 0.46941(10) 0.0401(6) Uani 1 1 d . . .
H2B1 H 0.5099 0.0957 0.4747 0.048 Uiso 1 1 calc R . .
H2B2 H 0.3793 0.1591 0.4810 0.048 Uiso 1 1 calc R . .
N11B N 0.4910(2) 0.17894(14) 0.41015(8) 0.0411(5) Uani 1 1 d . . .
C3B C 0.3864(3) 0.14204(16) 0.37302(10) 0.0404(6) Uani 1 1 d . . .
H3B1 H 0.2925 0.1582 0.3867 0.048 Uiso 1 1 calc R . .
H3B2 H 0.3926 0.0787 0.3745 0.048 Uiso 1 1 calc R . .
C4B C 0.3998(2) 0.16954(14) 0.31264(10) 0.0339(6) Uani 1 1 d . . .
C5B C 0.5226(3) 0.20705(15) 0.29259(10) 0.0375(6) Uani 1 1 d . . .
H5B H 0.6014 0.2152 0.3174 0.045 Uiso 1 1 calc R . .
C6B C 0.5308(3) 0.23252(15) 0.23681(10) 0.0384(6) Uani 1 1 d . . .
H6B H 0.6145 0.2591 0.2238 0.046 Uiso 1 1 calc R . .
C7B C 0.4183(3) 0.21952(15) 0.19981(10) 0.0374(6) Uani 1 1 d . . .
H7B H 0.4252 0.2368 0.1615 0.045 Uiso 1 1 calc R . .
C8B C 0.2946(3) 0.18113(15) 0.21851(10) 0.0361(6) Uani 1 1 d . . .
C9B C 0.2872(3) 0.15744(15) 0.27477(10) 0.0372(6) Uani 1 1 d . . .
H9B H 0.2026 0.1321 0.2879 0.045 Uiso 1 1 calc R . .
C10B C 0.1713(3) 0.16300(17) 0.17916(11) 0.0481(7) Uani 1 1 d . . .
H10C H 0.1785 0.1038 0.1639 0.058 Uiso 1 1 calc R . .
H10D H 0.0836 0.1662 0.2010 0.058 Uiso 1 1 calc R . .
N12B N 0.1622(2) 0.22134(13) 0.13264(8) 0.0377(5) Uani 1 1 d . . .
C11B C 0.0342(2) 0.20951(15) 0.09832(10) 0.0374(6) Uani 1 1 d . . .
H11I H -0.0484 0.2062 0.1232 0.045 Uiso 1 1 calc R . .
H11J H 0.0389 0.1552 0.0762 0.045 Uiso 1 1 calc R . .
C12B C 0.0193(3) 0.28443(15) 0.05858(10) 0.0378(6) Uani 1 1 d . . .
H12I H 0.1065 0.2911 0.0367 0.045 Uiso 1 1 calc R . .
H12J H -0.0593 0.2727 0.0315 0.045 Uiso 1 1 calc R . .
C1C C 0.6247(2) 0.37037(15) 0.50389(9) 0.0344(6) Uani 1 1 d . . .
H1C1 H 0.7046 0.3513 0.5277 0.041 Uiso 1 1 calc R . .
H1C2 H 0.5880 0.4238 0.5209 0.041 Uiso 1 1 calc R . .
C2C C 0.6755(2) 0.38845(16) 0.44490(10) 0.0376(6) Uani 1 1 d . . .
H2C1 H 0.7589 0.4271 0.4470 0.045 Uiso 1 1 calc R . .
H2C2 H 0.7030 0.3342 0.4261 0.045 Uiso 1 1 calc R . .
N11C N 0.5632(2) 0.42868(13) 0.41221(8) 0.0356(5) Uani 1 1 d . . .
C3C C 0.5982(3) 0.44143(17) 0.35334(10) 0.0420(6) Uani 1 1 d . . .
H3C1 H 0.6279 0.3861 0.3367 0.050 Uiso 1 1 calc R . .
H3C2 H 0.6786 0.4822 0.3515 0.050 Uiso 1 1 calc R . .
C4C C 0.4772(2) 0.47554(15) 0.31860(10) 0.0340(6) Uani 1 1 d . . .
C5C C 0.3734(2) 0.52576(15) 0.34258(10) 0.0360(6) Uani 1 1 d . . .
H5C H 0.3762 0.5377 0.3821 0.043 Uiso 1 1 calc R . .
C6C C 0.2661(3) 0.55842(15) 0.30931(11) 0.0406(6) Uani 1 1 d . . .
H6C H 0.1962 0.5930 0.3260 0.049 Uiso 1 1 calc R . .
C7C C 0.2606(3) 0.54079(15) 0.25186(10) 0.0380(6) Uani 1 1 d . . .
H7C H 0.1865 0.5633 0.2293 0.046 Uiso 1 1 calc R . .
C8C C 0.3623(3) 0.49047(15) 0.22665(10) 0.0370(6) Uani 1 1 d . . .
C9C C 0.4698(3) 0.45888(15) 0.26073(10) 0.0390(6) Uani 1 1 d . . .
H9C H 0.5403 0.4248 0.2439 0.047 Uiso 1 1 calc R . .
C10C C 0.3585(3) 0.47140(18) 0.16402(10) 0.0490(7) Uani 1 1 d . . .
H10E H 0.4158 0.5150 0.1444 0.059 Uiso 1 1 calc R . .
H10F H 0.4007 0.4146 0.1569 0.059 Uiso 1 1 calc R . .
N12C N 0.2182(2) 0.47135(14) 0.14092(9) 0.0439(6) Uani 1 1 d . . .
C11C C 0.2071(3) 0.45200(17) 0.08053(10) 0.0442(7) Uani 1 1 d . . .
H11K H 0.2598 0.3992 0.0718 0.053 Uiso 1 1 calc R . .
H11L H 0.2487 0.4997 0.0589 0.053 Uiso 1 1 calc R . .
C12C C 0.0542(3) 0.43947(16) 0.06342(10) 0.0432(7) Uani 1 1 d . . .
H12K H 0.0010 0.4910 0.0745 0.052 Uiso 1 1 calc R . .
H12L H 0.0465 0.4327 0.0217 0.052 Uiso 1 1 calc R . .
N3 N 0.01603(19) 0.86715(12) 0.41050(7) 0.0333(5) Uani 1 1 d . . .
C1D C -0.0904(2) 0.89205(16) 0.45194(9) 0.0367(6) Uani 1 1 d . . .
H1D1 H -0.0443 0.9248 0.4835 0.044 Uiso 1 1 calc R . .
H1D2 H -0.1339 0.8398 0.4678 0.044 Uiso 1 1 calc R . .
C2D C -0.2037(3) 0.94648(16) 0.42499(10) 0.0414(6) Uani 1 1 d . . .
H2D1 H -0.2682 0.9675 0.4544 0.050 Uiso 1 1 calc R . .
H2D2 H -0.1603 0.9968 0.4066 0.050 Uiso 1 1 calc R . .
N11D N -0.2815(2) 0.89471(14) 0.38315(9) 0.0410(5) Uani 1 1 d . . .
C3D C -0.3817(3) 0.94154(17) 0.34895(11) 0.0510(7) Uani 1 1 d . . .
H3D1 H -0.3329 0.9902 0.3308 0.061 Uiso 1 1 calc R . .
H3D2 H -0.4549 0.9653 0.3737 0.061 Uiso 1 1 calc R . .
C4D C -0.4505(2) 0.88543(17) 0.30384(10) 0.0403(6) Uani 1 1 d . . .
C5D C -0.4735(3) 0.79813(18) 0.31291(11) 0.0474(7) Uani 1 1 d . . .
H5D H -0.4441 0.7736 0.3477 0.057 Uiso 1 1 calc R . .
C6D C -0.5385(3) 0.74704(19) 0.27183(11) 0.0522(7) Uani 1 1 d . . .
H6D H -0.5530 0.6876 0.2784 0.063 Uiso 1 1 calc R . .
C7D C -0.5826(3) 0.78181(18) 0.22118(11) 0.0464(7) Uani 1 1 d . . .
H7D H -0.6280 0.7462 0.1933 0.056 Uiso 1 1 calc R . .
C8D C -0.5612(2) 0.86832(17) 0.21076(10) 0.0400(6) Uani 1 1 d . . .
C9D C -0.4954(2) 0.91907(17) 0.25245(11) 0.0415(6) Uani 1 1 d . . .
H9D H -0.4808 0.9784 0.2456 0.050 Uiso 1 1 calc R . .
C10D C -0.6090(3) 0.90768(18) 0.15579(10) 0.0477(7) Uani 1 1 d . . .
H10G H -0.6964 0.9398 0.1623 0.057 Uiso 1 1 calc R . .
H10H H -0.5364 0.9491 0.1434 0.057 Uiso 1 1 calc R . .
N12D N -0.6347(2) 0.84488(15) 0.11100(9) 0.0458(6) Uani 1 1 d . . .
C11D C -0.6849(3) 0.88196(18) 0.05795(10) 0.0470(7) Uani 1 1 d . . .
H11M H -0.6308 0.9351 0.0502 0.056 Uiso 1 1 calc R . .
H11N H -0.7851 0.8971 0.0613 0.056 Uiso 1 1 calc R . .
C12D C -0.6680(3) 0.81855(18) 0.00989(11) 0.0483(7) Uani 1 1 d . . .
H12M H -0.7131 0.7633 0.0198 0.058 Uiso 1 1 calc R . .
H12N H -0.7157 0.8403 -0.0245 0.058 Uiso 1 1 calc R . .
N4 N -0.5191(2) 0.80470(13) -0.00188(8) 0.0387(5) Uani 1 1 d . . .
C1E C 0.0706(3) 0.78045(15) 0.41976(10) 0.0374(6) Uani 1 1 d . . .
H1E1 H 0.0746 0.7690 0.4609 0.045 Uiso 1 1 calc R . .
H1E2 H 0.1672 0.7770 0.4051 0.045 Uiso 1 1 calc R . .
C2E C -0.0213(3) 0.71329(15) 0.39040(10) 0.0380(6) Uani 1 1 d . . .
H2E1 H 0.0076 0.6555 0.4026 0.046 Uiso 1 1 calc R . .
H2E2 H -0.1203 0.7214 0.4013 0.046 Uiso 1 1 calc R . .
N11E N -0.0096(2) 0.71954(13) 0.32909(8) 0.0375(5) Uani 1 1 d . . .
C3E C -0.1119(3) 0.66792(16) 0.29777(10) 0.0426(6) Uani 1 1 d . . .
H3E1 H -0.2073 0.6851 0.3091 0.051 Uiso 1 1 calc R . .
H3E2 H -0.1000 0.6070 0.3080 0.051 Uiso 1 1 calc R . .
C4E C -0.1001(3) 0.67615(15) 0.23454(10) 0.0361(6) Uani 1 1 d . . .
C5E C 0.0231(3) 0.70370(15) 0.20941(10) 0.0377(6) Uani 1 1 d . . .
H5E H 0.1019 0.7203 0.2324 0.045 Uiso 1 1 calc R . .
C6E C 0.0319(3) 0.70710(16) 0.15083(10) 0.0432(6) Uani 1 1 d . . .
H6E H 0.1168 0.7257 0.1340 0.052 Uiso 1 1 calc R . .
C7E C -0.0821(3) 0.68359(16) 0.11695(11) 0.0448(7) Uani 1 1 d . . .
H7E H -0.0752 0.6861 0.0769 0.054 Uiso 1 1 calc R . .
C8E C -0.2068(3) 0.65637(15) 0.14097(11) 0.0419(6) Uani 1 1 d . . .
C9E C -0.2143(3) 0.65351(15) 0.19982(11) 0.0422(6) Uani 1 1 d . . .
H9E H -0.2997 0.6356 0.2166 0.051 Uiso 1 1 calc R . .
C10E C -0.3327(3) 0.62795(18) 0.10545(11) 0.0559(8) Uani 1 1 d . . .
H10I H -0.3250 0.5660 0.0965 0.067 Uiso 1 1 calc R . .
H10J H -0.4189 0.6361 0.1277 0.067 Uiso 1 1 calc R . .
N12E N -0.3453(2) 0.67461(14) 0.05331(9) 0.0463(6) Uani 1 1 d . . .
C11E C -0.4731(3) 0.65351(17) 0.02076(11) 0.0490(7) Uani 1 1 d . . .
H11O H -0.5552 0.6541 0.0460 0.059 Uiso 1 1 calc R . .
H11P H -0.4659 0.5953 0.0039 0.059 Uiso 1 1 calc R . .
C12E C -0.4922(3) 0.71892(16) -0.02564(10) 0.0453(7) Uani 1 1 d . . .
H12O H -0.4066 0.7212 -0.0488 0.054 Uiso 1 1 calc R . .
H12P H -0.5720 0.7009 -0.0507 0.054 Uiso 1 1 calc R . .
C1F C 0.1273(2) 0.93191(16) 0.40400(10) 0.0378(6) Uani 1 1 d . . .
H1F1 H 0.2071 0.9192 0.4298 0.045 Uiso 1 1 calc R . .
H1F2 H 0.0912 0.9892 0.4143 0.045 Uiso 1 1 calc R . .
C2F C 0.1774(2) 0.93255(16) 0.34343(10) 0.0382(6) Uani 1 1 d . . .
H2F1 H 0.2606 0.9710 0.3404 0.046 Uiso 1 1 calc R . .
H2F2 H 0.2048 0.8740 0.3316 0.046 Uiso 1 1 calc R . .
N11F N 0.0640(2) 0.96263(14) 0.30667(8) 0.0375(5) Uani 1 1 d . . .
C3F C 0.0900(3) 0.94836(16) 0.24729(10) 0.0393(6) Uani 1 1 d . . .
H3F1 H 0.1068 0.8865 0.2406 0.047 Uiso 1 1 calc R . .
H3F2 H 0.1764 0.9802 0.2370 0.047 Uiso 1 1 calc R . .
C4F C -0.0292(2) 0.97604(14) 0.20955(10) 0.0326(6) Uani 1 1 d . . .
C5F C -0.1268(3) 1.03622(15) 0.22726(10) 0.0369(6) Uani 1 1 d . . .
H5F H -0.1215 1.0590 0.2648 0.044 Uiso 1 1 calc R . .
C6F C -0.2314(3) 1.06291(16) 0.19038(10) 0.0407(6) Uani 1 1 d . . .
H6F H -0.2977 1.1038 0.2028 0.049 Uiso 1 1 calc R . .
C7F C -0.2403(3) 1.03071(15) 0.13570(10) 0.0391(6) Uani 1 1 d . . .
H7F H -0.3118 1.0502 0.1106 0.047 Uiso 1 1 calc R . .
C8F C -0.1455(2) 0.97000(15) 0.11708(10) 0.0352(6) Uani 1 1 d . . .
C9F C -0.0417(2) 0.94304(15) 0.15450(10) 0.0349(6) Uani 1 1 d . . .
H9F H 0.0227 0.9009 0.1423 0.042 Uiso 1 1 calc R . .
C10F C -0.1521(3) 0.93463(18) 0.05710(10) 0.0457(7) Uani 1 1 d . . .
H10K H -0.0952 0.9718 0.0325 0.055 Uiso 1 1 calc R . .
H10L H -0.1110 0.8766 0.0564 0.055 Uiso 1 1 calc R . .
N12F N -0.2952(2) 0.92973(14) 0.03502(8) 0.0376(5) Uani 1 1 d . . .
C11F C -0.3052(2) 0.88847(16) -0.02075(10) 0.0383(6) Uani 1 1 d . . .
H11Q H -0.2551 0.8332 -0.0202 0.046 Uiso 1 1 calc R . .
H11R H -0.2607 0.9256 -0.0492 0.046 Uiso 1 1 calc R . .
C12F C -0.4585(2) 0.87291(16) -0.03660(10) 0.0383(6) Uani 1 1 d . . .
H12Q H -0.5115 0.9265 -0.0309 0.046 Uiso 1 1 calc R . .
H12R H -0.4667 0.8563 -0.0771 0.046 Uiso 1 1 calc R . .
H11A H 0.268(3) 0.3164(16) 0.4534(10) 0.050 Uiso 1 1 d . . .
H11B H 0.485(3) 0.2354(17) 0.4082(10) 0.050 Uiso 1 1 d . . .
H11C H 0.486(3) 0.3948(16) 0.4120(10) 0.050 Uiso 1 1 d . . .
H11D H -0.219(3) 0.8703(16) 0.3605(10) 0.050 Uiso 1 1 d . . .
H11E H -0.018(3) 0.7718(17) 0.3207(11) 0.050 Uiso 1 1 d . . .
H11F H -0.012(3) 0.9310(16) 0.3152(10) 0.050 Uiso 1 1 d . . .
H12A H -0.045(3) 0.3423(16) 0.1944(10) 0.050 Uiso 1 1 d . . .
H12B H 0.159(3) 0.2743(17) 0.1471(10) 0.050 Uiso 1 1 d . . .
H12C H 0.167(3) 0.4319(16) 0.1589(10) 0.050 Uiso 1 1 d . . .
H12D H -0.552(3) 0.8211(16) 0.1037(10) 0.050 Uiso 1 1 d . . .
H12E H -0.349(3) 0.7295(17) 0.0623(10) 0.050 Uiso 1 1 d . . .
H12F H -0.345(3) 0.8985(16) 0.0584(10) 0.050 Uiso 1 1 d . . .
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'
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
C1C N1 C1A 112.39(18) . . ?
C1C N1 C1B 113.27(18) . . ?
C1A N1 C1B 112.92(18) . . ?
C1C N1 N2 104.73(11) . . ?
C1A N1 N2 106.44(11) . . ?
C1B N1 N2 106.30(12) . . ?
N1 C1A C2A 111.01(18) . . ?
N11A C2A C1A 109.52(19) . . ?
C3A N11A C2A 112.95(19) . . ?
N11A C3A C4A 112.1(2) . . ?
C9A C4A C5A 118.2(2) . . ?
C9A C4A C3A 120.0(2) . . ?
C5A C4A C3A 121.8(2) . . ?
C6A C5A C4A 120.3(2) . . ?
C5A C6A C7A 120.9(2) . . ?
C6A C7A C8A 120.0(2) . . ?
C7A C8A C9A 118.4(2) . . ?
C7A C8A C10A 122.8(2) . . ?
C9A C8A C10A 118.8(2) . . ?
C4A C9A C8A 122.2(2) . . ?
N12A C10A C8A 113.6(2) . . ?
C10A N12A C11A 112.9(2) . . ?
N12A C11A C12A 109.2(2) . . ?
N2 C12A C11A 110.9(2) . . ?
C12C N2 C12A 112.8(2) . . ?
C12C N2 C12B 112.65(19) . . ?
C12A N2 C12B 112.34(19) . . ?
C12C N2 N1 106.82(12) . . ?
C12A N2 N1 104.93(12) . . ?
C12B N2 N1 106.59(12) . . ?
N1 C1B C2B 110.88(19) . . ?
N11B C2B C1B 108.8(2) . . ?
C3B N11B C2B 115.0(2) . . ?
N11B C3B C4B 113.6(2) . . ?
C5B C4B C9B 118.1(2) . . ?
C5B C4B C3B 122.0(2) . . ?
C9B C4B C3B 119.9(2) . . ?
C6B C5B C4B 120.5(2) . . ?
C7B C6B C5B 120.5(2) . . ?
C6B C7B C8B 120.2(2) . . ?
C9B C8B C7B 118.5(2) . . ?
C9B C8B C10B 119.5(2) . . ?
C7B C8B C10B 122.0(2) . . ?
C8B C9B C4B 122.1(2) . . ?
N12B C10B C8B 113.5(2) . . ?
C10B N12B C11B 113.16(19) . . ?
N12B C11B C12B 109.13(19) . . ?
N2 C12B C11B 111.03(19) . . ?
N1 C1C C2C 111.39(19) . . ?
N11C C2C C1C 109.34(19) . . ?
C3C N11C C2C 113.21(19) . . ?
N11C C3C C4C 113.0(2) . . ?
C9C C4C C5C 118.3(2) . . ?
C9C C4C C3C 119.8(2) . . ?
C5C C4C C3C 121.9(2) . . ?
C6C C5C C4C 120.6(2) . . ?
C7C C6C C5C 120.1(2) . . ?
C6C C7C C8C 120.7(2) . . ?
C7C C8C C9C 118.3(2) . . ?
C7C C8C C10C 121.3(2) . . ?
C9C C8C C10C 120.4(2) . . ?
C4C C9C C8C 122.0(2) . . ?
N12C C10C C8C 112.2(2) . . ?
C10C N12C C11C 114.9(2) . . ?
N12C C11C C12C 109.7(2) . . ?
N2 C12C C11C 111.51(19) . . ?
C1F N3 C1E 113.06(19) . . ?
C1F N3 C1D 113.34(18) . . ?
C1E N3 C1D 112.97(18) . . ?
C1F N3 N4 106.38(12) . . ?
C1E N3 N4 102.94(12) . . ?
C1D N3 N4 107.19(12) . . ?
N3 C1D C2D 111.37(19) . . ?
N11D C2D C1D 109.0(2) . . ?
C3D N11D C2D 114.9(2) . . ?
N11D C3D C4D 112.0(2) . . ?
C9D C4D C5D 118.0(2) . . ?
C9D C4D C3D 121.3(2) . . ?
C5D C4D C3D 120.7(2) . . ?
C6D C5D C4D 120.6(2) . . ?
C5D C6D C7D 120.4(3) . . ?
C6D C7D C8D 120.4(3) . . ?
C7D C8D C9D 118.6(2) . . ?
C7D C8D C10D 121.3(2) . . ?
C9D C8D C10D 120.1(2) . . ?
C8D C9D C4D 121.9(2) . . ?
N12D C10D C8D 113.2(2) . . ?
C10D N12D C11D 113.7(2) . . ?
N12D C11D C12D 110.0(2) . . ?
N4 C12D C11D 111.1(2) . . ?
C12D N4 C12F 112.41(19) . . ?
C12D N4 C12E 113.0(2) . . ?
C12F N4 C12E 111.9(2) . . ?
C12D N4 N3 104.88(13) . . ?
C12F N4 N3 105.29(12) . . ?
C12E N4 N3 108.84(12) . . ?
N3 C1E C2E 111.14(19) . . ?
N11E C2E C1E 110.5(2) . . ?
C3E N11E C2E 113.9(2) . . ?
N11E C3E C4E 113.3(2) . . ?
C5E C4E C9E 118.5(2) . . ?
C5E C4E C3E 122.0(2) . . ?
C9E C4E C3E 119.4(2) . . ?
C4E C5E C6E 120.4(2) . . ?
C7E C6E C5E 120.3(3) . . ?
C6E C7E C8E 120.4(2) . . ?
C7E C8E C9E 118.6(2) . . ?
C7E C8E C10E 122.1(2) . . ?
C9E C8E C10E 119.2(2) . . ?
C4E C9E C8E 121.7(2) . . ?
N12E C10E C8E 112.7(2) . . ?
C10E N12E C11E 113.5(2) . . ?
N12E C11E C12E 109.1(2) . . ?
N4 C12E C11E 111.3(2) . . ?
N3 C1F C2F 110.38(19) . . ?
N11F C2F C1F 108.9(2) . . ?
C3F N11F C2F 113.0(2) . . ?
N11F C3F C4F 113.1(2) . . ?
C5F C4F C9F 118.3(2) . . ?
C5F C4F C3F 121.9(2) . . ?
C9F C4F C3F 119.8(2) . . ?
C6F C5F C4F 120.2(2) . . ?
C7F C6F C5F 120.6(2) . . ?
C6F C7F C8F 120.5(2) . . ?
C9F C8F C7F 118.5(2) . . ?
C9F C8F C10F 120.1(2) . . ?
C7F C8F C10F 121.4(2) . . ?
C8F C9F C4F 121.9(2) . . ?
N12F C10F C8F 111.9(2) . . ?
C10F N12F C11F 112.74(19) . . ?
N12F C11F C12F 109.4(2) . . ?
N4 C12F C11F 110.62(19) . . ?
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
N1 C1C 1.470(3) . ?
N1 C1A 1.470(3) . ?
N1 C1B 1.472(3) . ?
N1 N2 10.927(3) . ?
C1A C2A 1.514(3) . ?
C2A N11A 1.463(3) . ?
N11A C3A 1.448(3) . ?
C3A C4A 1.508(3) . ?
C4A C9A 1.386(3) . ?
C4A C5A 1.392(3) . ?
C5A C6A 1.380(3) . ?
C6A C7A 1.384(3) . ?
C7A C8A 1.388(3) . ?
C8A C9A 1.395(3) . ?
C8A C10A 1.509(3) . ?
C10A N12A 1.442(3) . ?
N12A C11A 1.463(3) . ?
C11A C12A 1.513(3) . ?
C12A N2 1.468(3) . ?
N2 C12C 1.458(3) . ?
N2 C12B 1.469(3) . ?
C1B C2B 1.507(3) . ?
C2B N11B 1.457(3) . ?
N11B C3B 1.426(3) . ?
C3B C4B 1.501(3) . ?
C4B C5B 1.393(3) . ?
C4B C9B 1.394(3) . ?
C5B C6B 1.384(3) . ?
C6B C7B 1.382(3) . ?
C7B C8B 1.394(3) . ?
C8B C9B 1.386(3) . ?
C8B C10B 1.507(3) . ?
C10B N12B 1.437(3) . ?
N12B C11B 1.461(3) . ?
C11B C12B 1.514(3) . ?
C1C C2C 1.511(3) . ?
C2C N11C 1.461(3) . ?
N11C C3C 1.450(3) . ?
C3C C4C 1.509(3) . ?
C4C C9C 1.388(3) . ?
C4C C5C 1.392(3) . ?
C5C C6C 1.384(3) . ?
C6C C7C 1.381(3) . ?
C7C C8C 1.390(3) . ?
C8C C9C 1.390(3) . ?
C8C C10C 1.505(3) . ?
C10C N12C 1.433(3) . ?
N12C C11C 1.456(3) . ?
C11C C12C 1.514(3) . ?
N3 C1F 1.465(3) . ?
N3 C1E 1.471(3) . ?
N3 C1D 1.472(3) . ?
N3 N4 10.943(3) . ?
C1D C2D 1.517(3) . ?
C2D N11D 1.455(3) . ?
N11D C3D 1.450(3) . ?
C3D C4D 1.505(3) . ?
C4D C9D 1.391(3) . ?
C4D C5D 1.395(4) . ?
C5D C6D 1.381(4) . ?
C6D C7D 1.381(3) . ?
C7D C8D 1.386(3) . ?
C8D C9D 1.391(3) . ?
C8D C10D 1.509(3) . ?
C10D N12D 1.448(3) . ?
N12D C11D 1.462(3) . ?
C11D C12D 1.507(4) . ?
C12D N4 1.466(3) . ?
N4 C12F 1.469(3) . ?
N4 C12E 1.470(3) . ?
C1E C2E 1.509(3) . ?
C2E N11E 1.458(3) . ?
N11E C3E 1.443(3) . ?
C3E C4E 1.506(3) . ?
C4E C5E 1.388(3) . ?
C4E C9E 1.390(3) . ?
C5E C6E 1.389(3) . ?
C6E C7E 1.380(3) . ?
C7E C8E 1.388(4) . ?
C8E C9E 1.394(3) . ?
C8E C10E 1.510(3) . ?
C10E N12E 1.442(3) . ?
N12E C11E 1.460(3) . ?
C11E C12E 1.516(3) . ?
C1F C2F 1.515(3) . ?
C2F N11F 1.460(3) . ?
N11F C3F 1.443(3) . ?
C3F C4F 1.502(3) . ?
C4F C5F 1.394(3) . ?
C4F C9F 1.395(3) . ?
C5F C6F 1.384(3) . ?
C6F C7F 1.380(3) . ?
C7F C8F 1.388(3) . ?
C8F C9F 1.388(3) . ?
C8F C10F 1.514(3) . ?
C10F N12F 1.451(3) . ?
N12F C11F 1.460(3) . ?
C11F C12F 1.516(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4908400
2 PubChem 139126073
