#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:23:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180137 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/34/7103442.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_7103442
loop_
_publ_author_name
'Barrett, Anthony G M'
'Boorman, Tanya C'
'Crimmin, Mark R'
'Hill, Michael S'
'Kociok-Köhn, Gabriele'
'Procopiou, Panayiotis A'
_publ_section_title
;
 Heavier group 2 element-catalysed hydroamination of isocyanates.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5206
_journal_page_last               5208
_journal_paper_doi               10.1039/b809649j
_journal_year                    2008
_chemical_formula_moiety         'C23 H26 N2 O'
_chemical_formula_sum            'C23 H26 N2 O'
_chemical_formula_weight         346.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.50010(10)
_cell_length_b                   16.1708(2)
_cell_length_c                   19.6834(2)
_cell_measurement_reflns_used    47998
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.910
_cell_volume                     3660.44(7)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
DENZO-SCALEPACK Z. Otwinowski and W. Minor, "
Processing of X-ray Diffraction Data Collected in Oscillation Mode ",
Methods in Enzymology, Volume 276: Macromolecular Crystallography,
part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
'WinGX publication routines, Farrugia,
L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
SHELXL97 -Program for Crystal Structure Analysis (Release 97-2).
Sheldrick, G.M., Institüt für Anorganische Chemie der Universität,
Tammanstrasse 4, D-3400 Göttingen, Germany, 1998
;
_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.
(1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '435 1.5 degree images with φ and 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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65006
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0531
_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)+(0.0649P)²+1.2695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                3973
_reflns_number_total             5343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809649j.txt
_cod_data_source_block           k08msh15
_cod_database_code               7103442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
N1 N 0.68008(15) 0.33650(9) 0.76057(6) 0.0606(5) Uani 1 1 d . A .
H1 H 0.6471(18) 0.3541(12) 0.7991(10) 0.065(6) Uiso 1 1 d . . .
N2 N 0.74015(10) 0.22798(7) 0.82876(5) 0.0358(3) Uani 1 1 d . . .
O O 0.79296(10) 0.23451(6) 0.71655(5) 0.0483(3) Uani 1 1 d . . .
C1 C 0.74045(13) 0.26474(8) 0.76401(6) 0.0371(3) Uani 1 1 d . . .
C2 C 0.65194(12) 0.38445(7) 0.69932(6) 0.0312(3) Uani 1 1 d . . .
C3 C 0.5908(2) 0.33391(15) 0.64807(18) 0.0456(7) Uani 0.616(4) 1 d P A 1
H3A H 0.5201 0.3094 0.6685 0.055 Uiso 0.616(4) 1 calc PR A 1
H3B H 0.6419 0.2882 0.6330 0.055 Uiso 0.616(4) 1 calc PR A 1
C4 C 0.5568(4) 0.3867(2) 0.58710(19) 0.0487(8) Uani 0.616(4) 1 d P A 1
H4 H 0.5160 0.3514 0.5529 0.058 Uiso 0.616(4) 1 calc PR A 1
C5 C 0.6649(4) 0.4223(3) 0.55574(16) 0.0511(10) Uani 0.616(4) 1 d P A 1
H5A H 0.6438 0.4554 0.5153 0.061 Uiso 0.616(4) 1 calc PR A 1
H5B H 0.7167 0.3769 0.5409 0.061 Uiso 0.616(4) 1 calc PR A 1
C6 C 0.7276(2) 0.4762(2) 0.6063(3) 0.0436(8) Uani 0.616(4) 1 d P A 1
H6 H 0.7986 0.5002 0.5846 0.052 Uiso 0.616(4) 1 calc PR A 1
C7 C 0.7634(2) 0.42464(14) 0.66868(14) 0.0330(5) Uani 0.616(4) 1 d P A 1
H7A H 0.8013 0.4605 0.7029 0.040 Uiso 0.616(4) 1 calc PR A 1
H7B H 0.8193 0.3811 0.6551 0.040 Uiso 0.616(4) 1 calc PR A 1
C8 C 0.5753(3) 0.45786(16) 0.72264(11) 0.0425(7) Uani 0.616(4) 1 d P A 1
H8A H 0.5058 0.4367 0.7467 0.051 Uiso 0.616(4) 1 calc PR A 1
H8B H 0.6196 0.4931 0.7546 0.051 Uiso 0.616(4) 1 calc PR A 1
C9 C 0.6471(4) 0.5465(2) 0.6292(2) 0.0455(8) Uani 0.616(4) 1 d P A 1
H9A H 0.6876 0.5818 0.6628 0.055 Uiso 0.616(4) 1 calc PR A 1
H9B H 0.6257 0.5812 0.5897 0.055 Uiso 0.616(4) 1 calc PR A 1
C10 C 0.5373(3) 0.5094(2) 0.66114(15) 0.0330(6) Uani 0.616(4) 1 d P A 1
H10 H 0.4844 0.5548 0.6764 0.040 Uiso 0.616(4) 1 calc PR A 1
C11 C 0.4758(2) 0.4562(2) 0.6097(3) 0.0463(8) Uani 0.616(4) 1 d P A 1
H11A H 0.4531 0.4901 0.5699 0.056 Uiso 0.616(4) 1 calc PR A 1
H11B H 0.4044 0.4325 0.6299 0.056 Uiso 0.616(4) 1 calc PR A 1
C3A C 0.6585(8) 0.3341(3) 0.6303(2) 0.074(2) Uani 0.384(4) 1 d P A 2
H3C H 0.7390 0.3147 0.6223 0.089 Uiso 0.384(4) 1 calc PR A 2
H3D H 0.6069 0.2852 0.6325 0.089 Uiso 0.384(4) 1 calc PR A 2
C4A C 0.6197(9) 0.3917(3) 0.5719(2) 0.0487(16) Uani 0.384(4) 1 d P A 2
H4A H 0.6261 0.3609 0.5280 0.058 Uiso 0.384(4) 1 calc PR A 2
C5A C 0.6989(4) 0.4650(6) 0.5694(4) 0.063(2) Uani 0.384(4) 1 d P A 2
H5C H 0.6770 0.5014 0.5310 0.076 Uiso 0.384(4) 1 calc PR A 2
H5D H 0.7802 0.4467 0.5626 0.076 Uiso 0.384(4) 1 calc PR A 2
C6A C 0.6882(9) 0.5118(6) 0.6359(3) 0.071(3) Uani 0.384(4) 1 d P A 2
H6A H 0.7398 0.5616 0.6348 0.085 Uiso 0.384(4) 1 calc PR A 2
C7A C 0.7226(5) 0.4564(5) 0.6963(3) 0.071(2) Uani 0.384(4) 1 d P A 2
H7C H 0.8051 0.4400 0.6917 0.085 Uiso 0.384(4) 1 calc PR A 2
H7D H 0.7143 0.4880 0.7391 0.085 Uiso 0.384(4) 1 calc PR A 2
C8A C 0.5224(3) 0.4083(3) 0.7069(2) 0.0458(12) Uani 0.384(4) 1 d P A 2
H8C H 0.4738 0.3577 0.7068 0.055 Uiso 0.384(4) 1 calc PR A 2
H8D H 0.5101 0.4373 0.7506 0.055 Uiso 0.384(4) 1 calc PR A 2
C9A C 0.4870(5) 0.4643(7) 0.6481(4) 0.070(2) Uani 0.384(4) 1 d P A 2
H9C H 0.4047 0.4828 0.6542 0.084 Uiso 0.384(4) 1 calc PR A 2
C10A C 0.5661(11) 0.5382(4) 0.6467(3) 0.074(3) Uani 0.384(4) 1 d P A 2
H10A H 0.5422 0.5760 0.6097 0.089 Uiso 0.384(4) 1 calc PR A 2
H10B H 0.5599 0.5686 0.6903 0.089 Uiso 0.384(4) 1 calc PR A 2
C11A C 0.4987(6) 0.4165(6) 0.5818(3) 0.0630(18) Uani 0.384(4) 1 d P A 2
H11C H 0.4483 0.3669 0.5831 0.076 Uiso 0.384(4) 1 calc PR A 2
H11D H 0.4732 0.4516 0.5434 0.076 Uiso 0.384(4) 1 calc PR A 2
C12 C 0.81465(10) 0.15993(7) 0.84392(6) 0.0277(2) Uani 1 1 d . . .
C13 C 0.92901(11) 0.15634(8) 0.82067(7) 0.0348(3) Uani 1 1 d . . .
H13 H 0.9579 0.1981 0.7912 0.042 Uiso 1 1 calc R . .
C14 C 1.00052(13) 0.09188(10) 0.84054(8) 0.0446(3) Uani 1 1 d . . .
H14 H 1.0787 0.0901 0.8249 0.054 Uiso 1 1 calc R . .
C15 C 0.95984(14) 0.02999(10) 0.88276(8) 0.0458(4) Uani 1 1 d . . .
H15 H 1.0096 -0.0139 0.8963 0.055 Uiso 1 1 calc R . .
C16 C 0.84618(13) 0.03269(8) 0.90508(7) 0.0372(3) Uani 1 1 d . . .
H16 H 0.8173 -0.0099 0.9337 0.045 Uiso 1 1 calc R . .
C17 C 0.77375(11) 0.09717(7) 0.88594(6) 0.0300(3) Uani 1 1 d . . .
H17 H 0.6956 0.0985 0.9016 0.036 Uiso 1 1 calc R . .
C18 C 0.66406(11) 0.25587(7) 0.88213(6) 0.0309(3) Uani 1 1 d . . .
C19 C 0.71085(13) 0.29135(8) 0.94002(7) 0.0369(3) Uani 1 1 d . . .
H19 H 0.7927 0.2976 0.9443 0.044 Uiso 1 1 calc R . .
C20 C 0.63758(15) 0.31786(8) 0.99195(7) 0.0434(4) Uani 1 1 d . . .
H20 H 0.6695 0.3421 1.0318 0.052 Uiso 1 1 calc R . .
C21 C 0.51848(14) 0.30899(9) 0.98568(7) 0.0446(4) Uani 1 1 d . . .
H21 H 0.4686 0.3276 1.0210 0.053 Uiso 1 1 calc R . .
C22 C 0.47215(13) 0.27313(10) 0.92812(7) 0.0438(3) Uani 1 1 d . . .
H22 H 0.3903 0.2669 0.9240 0.053 Uiso 1 1 calc R . .
C23 C 0.54421(12) 0.24616(9) 0.87620(7) 0.0378(3) Uani 1 1 d . . .
H23 H 0.5120 0.2212 0.8368 0.045 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
C1 N1 C2 127.31(11) . . ?
C1 N1 H1 116.6(13) . . ?
C2 N1 H1 115.7(13) . . ?
C1 N2 C12 120.95(10) . . ?
C1 N2 C18 122.02(10) . . ?
C12 N2 C18 117.02(9) . . ?
O C1 N1 124.14(12) . . ?
O C1 N2 121.86(11) . . ?
N1 C1 N2 113.98(11) . . ?
C7A C2 N1 109.9(2) . . ?
C7A C2 C3 134.2(2) . . ?
N1 C2 C3 111.93(15) . . ?
C7A C2 C8A 110.6(4) . . ?
N1 C2 C8A 105.35(16) . . ?
C3 C2 C8A 75.2(2) . . ?
C7A C2 C8 73.1(4) . . ?
N1 C2 C8 106.65(12) . . ?
C3 C2 C8 110.83(18) . . ?
N1 C2 C7 110.86(14) . . ?
C3 C2 C7 111.00(17) . . ?
C8A C2 C7 136.6(2) . . ?
C8 C2 C7 105.28(16) . . ?
C7A C2 C3A 110.9(4) . . ?
N1 C2 C3A 114.94(18) . . ?
C8A C2 C3A 104.8(4) . . ?
C8 C2 C3A 132.4(3) . . ?
C7 C2 C3A 81.0(3) . . ?
C2 C3 C4 110.48(19) . . ?
C2 C3 H3A 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 C3 109.0(3) . . ?
C5 C4 C11 110.1(3) . . ?
C3 C4 C11 109.9(3) . . ?
C5 C4 H4 109.3 . . ?
C3 C4 H4 109.3 . . ?
C11 C4 H4 109.3 . . ?
C4 C5 C6 110.2(3) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C9 109.5(3) . . ?
C5 C6 C7 110.0(3) . . ?
C9 C6 C7 109.2(4) . . ?
C5 C6 H6 109.4 . . ?
C9 C6 H6 109.4 . . ?
C7 C6 H6 109.4 . . ?
C6 C7 C2 108.28(18) . . ?
C6 C7 H7A 110.0 . . ?
C2 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
C2 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C10 C8 C2 110.17(17) . . ?
C10 C8 H8A 109.6 . . ?
C2 C8 H8A 109.6 . . ?
C10 C8 H8B 109.6 . . ?
C2 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C6 109.1(3) . . ?
C10 C9 H9A 109.9 . . ?
C6 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C6 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 C9 109.5(3) . . ?
C11 C10 C8 110.8(3) . . ?
C9 C10 C8 107.6(2) . . ?
C11 C10 H10 109.6 . . ?
C9 C10 H10 109.6 . . ?
C8 C10 H10 109.6 . . ?
C10 C11 C4 109.3(2) . . ?
C10 C11 H11A 109.8 . . ?
C4 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C4 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C4A C3A C2 108.3(3) . . ?
C4A C3A H3C 110.0 . . ?
C2 C3A H3C 110.0 . . ?
C4A C3A H3D 110.0 . . ?
C2 C3A H3D 110.0 . . ?
H3C C3A H3D 108.4 . . ?
C11A C4A C5A 111.5(5) . . ?
C11A C4A C3A 110.0(6) . . ?
C5A C4A C3A 109.1(6) . . ?
C11A C4A H4A 108.7 . . ?
C5A C4A H4A 108.7 . . ?
C3A C4A H4A 108.7 . . ?
C4A C5A C6A 108.5(4) . . ?
C4A C5A H5C 110.0 . . ?
C6A C5A H5C 110.0 . . ?
C4A C5A H5D 110.0 . . ?
C6A C5A H5D 110.0 . . ?
H5C C5A H5D 108.4 . . ?
C10A C6A C5A 110.1(5) . . ?
C10A C6A C7A 107.5(5) . . ?
C5A C6A C7A 110.8(9) . . ?
C10A C6A H6A 109.5 . . ?
C5A C6A H6A 109.5 . . ?
C7A C6A H6A 109.5 . . ?
C2 C7A C6A 111.3(3) . . ?
C2 C7A H7C 109.4 . . ?
C6A C7A H7C 109.4 . . ?
C2 C7A H7D 109.4 . . ?
C6A C7A H7D 109.4 . . ?
H7C C7A H7D 108.0 . . ?
C9A C8A C2 109.4(3) . . ?
C9A C8A H8C 109.8 . . ?
C2 C8A H8C 109.8 . . ?
C9A C8A H8D 109.8 . . ?
C2 C8A H8D 109.8 . . ?
H8C C8A H8D 108.2 . . ?
C10A C9A C11A 109.6(5) . . ?
C10A C9A C8A 109.0(6) . . ?
C11A C9A C8A 108.9(6) . . ?
C10A C9A H9C 109.8 . . ?
C11A C9A H9C 109.8 . . ?
C8A C9A H9C 109.8 . . ?
C6A C10A C9A 110.3(5) . . ?
C6A C10A H10A 109.6 . . ?
C9A C10A H10A 109.6 . . ?
C6A C10A H10B 109.6 . . ?
C9A C10A H10B 109.6 . . ?
H10A C10A H10B 108.1 . . ?
C4A C11A C9A 109.7(4) . . ?
C4A C11A H11C 109.7 . . ?
C9A C11A H11C 109.7 . . ?
C4A C11A H11D 109.7 . . ?
C9A C11A H11D 109.7 . . ?
H11C C11A H11D 108.2 . . ?
C17 C12 C13 118.93(11) . . ?
C17 C12 N2 118.96(11) . . ?
C13 C12 N2 122.03(11) . . ?
C14 C13 C12 119.96(12) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.93(13) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 119.28(12) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.43(13) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 120.46(12) . . ?
C16 C17 H17 119.8 . . ?
C12 C17 H17 119.8 . . ?
C19 C18 C23 120.04(12) . . ?
C19 C18 N2 119.61(12) . . ?
C23 C18 N2 120.34(12) . . ?
C18 C19 C20 119.77(14) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.13(14) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.96(13) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.45(14) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 119.64(14) . . ?
C22 C23 H23 120.2 . . ?
C18 C23 H23 120.2 . . ?
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 C1 1.3540(17) . ?
N1 C2 1.4695(16) . ?
N1 H1 0.89(2) . ?
N2 C1 1.4063(15) . ?
N2 C12 1.4260(15) . ?
N2 C18 1.4397(15) . ?
O C1 1.2151(15) . ?
C2 C7A 1.421(6) . ?
C2 C3 1.477(3) . ?
C2 C8A 1.546(4) . ?
C2 C8 1.548(2) . ?
C2 C7 1.559(3) . ?
C2 C3A 1.587(5) . ?
C3 C4 1.524(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.503(5) . ?
C4 C11 1.525(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.507(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C9 1.533(4) . ?
C6 C7 1.540(4) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.533(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.532(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.506(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C3A C4A 1.544(6) . ?
C3A H3C 0.9900 . ?
C3A H3D 0.9900 . ?
C4A C11A 1.462(9) . ?
C4A C5A 1.496(8) . ?
C4A H4A 1.0000 . ?
C5A C6A 1.518(11) . ?
C5A H5C 0.9900 . ?
C5A H5D 0.9900 . ?
C6A C10A 1.483(13) . ?
C6A C7A 1.539(8) . ?
C6A H6A 1.0000 . ?
C7A H7C 0.9900 . ?
C7A H7D 0.9900 . ?
C8A C9A 1.525(6) . ?
C8A H8C 0.9900 . ?
C8A H8D 0.9900 . ?
C9A C10A 1.502(11) . ?
C9A C11A 1.523(10) . ?
C9A H9C 1.0000 . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12 C17 1.3912(16) . ?
C12 C13 1.3937(17) . ?
C13 C14 1.384(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3866(17) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.3846(19) . ?
C18 C23 1.392(2) . ?
C19 C20 1.392(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.3862(19) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
