#------------------------------------------------------------------------------
#$Date: 2017-01-06 09:54:38 +0200 (Fri, 06 Jan 2017) $
#$Revision: 189964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/06/2020678.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020678
loop_
_publ_author_name
'Rood, Jeffrey A.'
'Landis, Ashley M.'
'Forster, Daniel R.'
'Goldkamp, Timothy'
'Oliver, Allen G.'
_publ_section_title
;
 Solvent dependence of the solid-state structures of salicylaldiminate
 magnesium amide complexes
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              990
_journal_page_last               996
_journal_paper_doi               10.1107/S2053229616018593
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          '[Mg (C27 H38 NO)2 (C5 H5 N)2], C5 H5 N'
_chemical_formula_moiety         'C64 H86 Mg N4 O2, C5 H5 N'
_chemical_formula_sum            'C69 H91 Mg N5 O2'
_chemical_formula_weight         1046.78
_chemical_name_systematic
;{2,4-Di-tert-butyl-6-[(2,6-diisopropylphenyl)iminomethyl]phenolato-κ²N,O}bis(pyridine-κN)magnesium(II)
toluene monosolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.934(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.633(4)
_cell_length_b                   13.4541(15)
_cell_length_c                   17.467(3)
_cell_measurement_reflns_used    4322
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.9958
_cell_measurement_theta_min      2.3321
_cell_volume                     6239.2(15)
_computing_cell_refinement
;
APEX2 and SAINT (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008) and XPREP (Sheldrick, 2003)
;
_computing_molecular_graphics
;
CrystalMaker (CrystalMaker, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8 APEXII CCD'
_diffrn_measurement_method       '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  0.0720
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37297
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.534
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Blessing (1995) and SADABS (Bruker, 2008;
Krause et al., 2015)]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0538P)²+7.6033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                4572
_reflns_number_total             6388
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            qs3059sup1.cif
_cod_data_source_block           CompoundII
_cod_depositor_comments
'Adding full bibliography for 2020677--2020678.cif.'
_cod_original_cell_volume        6239.4(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C69 H91  Mg N5 O2'
_cod_database_code               2020678
_cod_database_fobs_code          2020678
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg1 0.2500 0.2500 0.0000 0.0170(2) Uani d 1 . .
N N1 0.23064(6) 0.13220(11) 0.07607(10) 0.0172(3) Uani d 1 . .
N N2 0.29807(6) 0.33380(12) 0.13267(11) 0.0194(4) Uani d 1 . .
O O1 0.31096(5) 0.18177(10) 0.02188(9) 0.0194(3) Uani d 1 . .
C C1 0.34461(7) 0.19141(14) 0.00130(12) 0.0172(4) Uani d 1 . .
C C2 0.34379(7) 0.27344(14) -0.05039(12) 0.0187(4) Uani d 1 . .
C C3 0.37973(7) 0.28316(15) -0.07409(13) 0.0199(4) Uani d 1 . .
H H3 0.3778 0.3391 -0.1091 0.024 Uiso calc 1 . .
C C4 0.41740(7) 0.21485(15) -0.04840(13) 0.0207(4) Uani d 1 . .
C C5 0.41846(7) 0.13456(15) 0.00456(13) 0.0213(4) Uani d 1 . .
H H5 0.4442 0.0863 0.0233 0.026 Uiso calc 1 . .
C C6 0.38501(7) 0.12049(14) 0.03137(13) 0.0187(4) Uani d 1 . .
C C7 0.45650(7) 0.22414(16) -0.07385(14) 0.0265(5) Uani d 1 . .
C C8 0.45019(11) 0.3192(2) -0.1260(2) 0.0584(8) Uani d 1 . .
H H8A 0.4170 0.3195 -0.1832 0.088 Uiso calc 1 . .
H H8B 0.4764 0.3228 -0.1396 0.088 Uiso calc 1 . .
H H8C 0.4531 0.3767 -0.0890 0.088 Uiso calc 1 . .
C C9 0.50936(9) 0.2231(3) 0.01159(18) 0.0555(8) Uani d 1 . .
H H9A 0.5136 0.2799 0.0502 0.083 Uiso calc 1 . .
H H9B 0.5341 0.2273 -0.0056 0.083 Uiso calc 1 . .
H H9C 0.5145 0.1612 0.0453 0.083 Uiso calc 1 . .
C C10 0.45090(10) 0.1369(2) -0.13526(19) 0.0482(7) Uani d 1 . .
H H10A 0.4565 0.0743 -0.1024 0.072 Uiso calc 1 . .
H H10B 0.4757 0.1435 -0.1520 0.072 Uiso calc 1 . .
H H10C 0.4169 0.1373 -0.1906 0.072 Uiso calc 1 . .
C C11 0.39141(7) 0.03471(15) 0.09456(13) 0.0223(4) Uani d 1 . .
C C12 0.39980(8) 0.07738(16) 0.18325(13) 0.0272(5) Uani d 1 . .
H H12A 0.4304 0.1181 0.2136 0.041 Uiso calc 1 . .
H H12B 0.4035 0.0228 0.2236 0.041 Uiso calc 1 . .
H H12C 0.3709 0.1185 0.1692 0.041 Uiso calc 1 . .
C C13 0.34472(8) -0.03246(15) 0.04883(14) 0.0272(5) Uani d 1 . .
H H13A 0.3486 -0.0839 0.0919 0.041 Uiso calc 1 . .
H H13B 0.3410 -0.0639 -0.0051 0.041 Uiso calc 1 . .
H H13C 0.3147 0.0075 0.0304 0.041 Uiso calc 1 . .
C C14 0.43705(8) -0.03091(16) 0.12043(15) 0.0301(5) Uani d 1 . .
H H14A 0.4677 0.0095 0.1517 0.045 Uiso calc 1 . .
H H14B 0.4327 -0.0598 0.0651 0.045 Uiso calc 1 . .
H H14C 0.4398 -0.0843 0.1610 0.045 Uiso calc 1 . .
C C15 0.25426(7) 0.03688(14) 0.11543(13) 0.0183(4) Uani d 1 . .
C C16 0.29431(7) 0.03258(14) 0.20726(13) 0.0195(4) Uani d 1 . .
C C17 0.31473(7) -0.06030(15) 0.24485(13) 0.0225(4) Uani d 1 . .
H H17 0.3417 -0.0647 0.3070 0.027 Uiso calc 1 . .
C C18 0.29640(7) -0.14597(15) 0.19331(14) 0.0245(5) Uani d 1 . .
H H18 0.3113 -0.2084 0.2195 0.029 Uiso calc 1 . .
C C19 0.25633(7) -0.14061(15) 0.10359(14) 0.0233(4) Uani d 1 . .
H H19 0.2437 -0.1999 0.0687 0.028 Uiso calc 1 . .
C C20 0.23398(7) -0.04993(14) 0.06315(13) 0.0210(4) Uani d 1 . .
C C21 0.31199(7) 0.12473(15) 0.26669(13) 0.0234(4) Uani d 1 . .
H H21 0.3080 0.1825 0.2273 0.028 Uiso calc 1 . .
C C22 0.36695(8) 0.12169(17) 0.34634(14) 0.0295(5) Uani d 1 . .
H H22A 0.3715 0.0685 0.3885 0.044 Uiso calc 1 . .
H H22B 0.3761 0.1856 0.3785 0.044 Uiso calc 1 . .
H H22C 0.3886 0.1091 0.3232 0.044 Uiso calc 1 . .
C C23 0.27888(8) 0.14405(18) 0.30436(15) 0.0338(5) Uani d 1 . .
H H23A 0.2442 0.1573 0.2537 0.051 Uiso calc 1 . .
H H23B 0.2919 0.2017 0.3452 0.051 Uiso calc 1 . .
H H23C 0.2794 0.0855 0.3383 0.051 Uiso calc 1 . .
C C24 0.18748(8) -0.04935(15) -0.03368(13) 0.0253(5) Uani d 1 . .
H H24 0.1792 0.0215 -0.0537 0.030 Uiso calc 1 . .
C C25 0.19600(9) -0.10245(19) -0.10049(16) 0.0397(6) Uani d 1 . .
H H25A 0.2263 -0.0760 -0.0953 0.059 Uiso calc 1 . .
H H25B 0.1669 -0.0920 -0.1627 0.059 Uiso calc 1 . .
H H25C 0.2003 -0.1737 -0.0868 0.059 Uiso calc 1 . .
C C26 0.14239(9) -0.0945(2) -0.03592(18) 0.0512(7) Uani d 1 . .
H H26A 0.1499 -0.1636 -0.0149 0.077 Uiso calc 1 . .
H H26B 0.1127 -0.0926 -0.0984 0.077 Uiso calc 1 . .
H H26C 0.1357 -0.0563 0.0041 0.077 Uiso calc 1 . .
C C27 0.19179(7) 0.14566(14) 0.08130(13) 0.0198(4) Uani d 1 . .
H H27 0.1856 0.0933 0.1105 0.024 Uiso calc 1 . .
C C28 0.27874(8) 0.36972(14) 0.17890(14) 0.0230(4) Uani d 1 . .
H H28 0.2432 0.3682 0.1503 0.028 Uiso calc 1 . .
C C29 0.30745(8) 0.40873(16) 0.26551(14) 0.0280(5) Uani d 1 . .
H H29 0.2921 0.4318 0.2962 0.034 Uiso calc 1 . .
C C30 0.35909(8) 0.41350(17) 0.30674(15) 0.0319(5) Uani d 1 . .
H H30 0.3799 0.4403 0.3663 0.038 Uiso calc 1 . .
C C31 0.37989(8) 0.37867(16) 0.25988(14) 0.0291(5) Uani d 1 . .
H H31 0.4152 0.3820 0.2863 0.035 Uiso calc 1 . .
C C32 0.34839(7) 0.33897(15) 0.17408(14) 0.0228(4) Uani d 1 . .
H H32 0.3630 0.3140 0.1426 0.027 Uiso calc 1 . .
C C1S 0.01672(15) 0.8155(3) 0.2958(3) 0.0791(13) Uani d 1 . .
H H1S 0.0291 0.7550 0.3288 0.095 Uiso calc 1 A 1
C C2S 0.01538(12) 0.9886(2) 0.2923(2) 0.0796(12) Uani d 1 . .
H H2S 0.0270 1.0502 0.3237 0.095 Uiso calc 1 B 1
N N1S 0.03202(12) 0.9046(4) 0.3388(2) 0.0934(13) Uani d 0.5 C 1
C C3S 0.03202(12) 0.9046(4) 0.3388(2) 0.0934(13) Uani d 0.5 C 2
H H3S 0.0550 0.9067 0.4031 0.112 Uiso calc 0.5 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'
Mg Mg 0.0486 0.0363 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Mg1 O1 . 7 180.00(4)
O1 Mg1 N2 . . 89.52(5)
O1 Mg1 N2 7 . 90.48(5)
O1 Mg1 N2 . 7 90.48(5)
O1 Mg1 N2 7 7 89.52(5)
N2 Mg1 N2 . 7 180.0
O1 Mg1 N1 . 7 84.02(5)
O1 Mg1 N1 7 7 95.98(5)
N2 Mg1 N1 . 7 90.37(5)
N2 Mg1 N1 7 7 89.63(5)
O1 Mg1 N1 . . 95.98(5)
O1 Mg1 N1 7 . 84.02(5)
N2 Mg1 N1 . . 89.63(5)
N2 Mg1 N1 7 . 90.37(5)
N1 Mg1 N1 7 . 180.0
C27 N1 C15 . . 110.72(15)
C27 N1 Mg1 . . 119.63(13)
C15 N1 Mg1 . . 129.48(11)
C28 N2 C32 . . 116.83(17)
C28 N2 Mg1 . . 121.60(13)
C32 N2 Mg1 . . 121.07(13)
C1 O1 Mg1 . . 139.34(12)
O1 C1 C2 . . 121.26(16)
O1 C1 C6 . . 121.86(17)
C2 C1 C6 . . 116.87(16)
C3 C2 C1 . . 121.35(17)
C3 C2 C27 . 7 114.16(17)
C1 C2 C27 . 7 124.47(17)
C4 C3 C2 . . 122.44(18)
C4 C3 H3 . . 118.8
C2 C3 H3 . . 118.8
C3 C4 C5 . . 115.72(17)
C3 C4 C7 . . 123.06(18)
C5 C4 C7 . . 121.22(17)
C6 C5 C4 . . 125.23(18)
C6 C5 H5 . . 117.4
C4 C5 H5 . . 117.4
C5 C6 C1 . . 118.32(17)
C5 C6 C11 . . 121.40(16)
C1 C6 C11 . . 120.23(16)
C8 C7 C9 . . 108.2(2)
C8 C7 C4 . . 112.32(17)
C9 C7 C4 . . 110.21(18)
C8 C7 C10 . . 107.3(2)
C9 C7 C10 . . 109.1(2)
C4 C7 C10 . . 109.66(17)
C7 C8 H8A . . 109.5
C7 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C7 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
C7 C9 H9A . . 109.5
C7 C9 H9B . . 109.5
H9A C9 H9B . . 109.5
C7 C9 H9C . . 109.5
H9A C9 H9C . . 109.5
H9B C9 H9C . . 109.5
C7 C10 H10A . . 109.5
C7 C10 H10B . . 109.5
H10A C10 H10B . . 109.5
C7 C10 H10C . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
C6 C11 C13 . . 110.84(16)
C6 C11 C12 . . 109.16(16)
C13 C11 C12 . . 109.59(17)
C6 C11 C14 . . 112.32(16)
C13 C11 C14 . . 107.43(17)
C12 C11 C14 . . 107.41(16)
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
C11 C13 H13A . . 109.5
C11 C13 H13B . . 109.5
H13A C13 H13B . . 109.5
C11 C13 H13C . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
C11 C14 H14A . . 109.5
C11 C14 H14B . . 109.5
H14A C14 H14B . . 109.5
C11 C14 H14C . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
C20 C15 C16 . . 121.20(17)
C20 C15 N1 . . 119.34(16)
C16 C15 N1 . . 119.25(16)
C17 C16 C15 . . 118.27(18)
C17 C16 C21 . . 120.41(17)
C15 C16 C21 . . 121.10(17)
C18 C17 C16 . . 121.17(18)
C18 C17 H17 . . 119.4
C16 C17 H17 . . 119.4
C19 C18 C17 . . 119.80(18)
C19 C18 H18 . . 120.1
C17 C18 H18 . . 120.1
C18 C19 C20 . . 121.35(19)
C18 C19 H19 . . 119.3
C20 C19 H19 . . 119.3
C19 C20 C15 . . 118.15(18)
C19 C20 C24 . . 118.98(18)
C15 C20 C24 . . 122.81(17)
C16 C21 C22 . . 114.56(17)
C16 C21 C23 . . 110.45(17)
C22 C21 C23 . . 108.60(17)
C16 C21 H21 . . 107.7
C22 C21 H21 . . 107.7
C23 C21 H21 . . 107.7
C21 C22 H22A . . 109.5
C21 C22 H22B . . 109.5
H22A C22 H22B . . 109.5
C21 C22 H22C . . 109.5
H22A C22 H22C . . 109.5
H22B C22 H22C . . 109.5
C21 C23 H23A . . 109.5
C21 C23 H23B . . 109.5
H23A C23 H23B . . 109.5
C21 C23 H23C . . 109.5
H23A C23 H23C . . 109.5
H23B C23 H23C . . 109.5
C25 C24 C20 . . 112.63(17)
C25 C24 C26 . . 110.3(2)
C20 C24 C26 . . 110.51(17)
C25 C24 H24 . . 107.7
C20 C24 H24 . . 107.7
C26 C24 H24 . . 107.7
C24 C25 H25A . . 109.5
C24 C25 H25B . . 109.5
H25A C25 H25B . . 109.5
C24 C25 H25C . . 109.5
H25A C25 H25C . . 109.5
H25B C25 H25C . . 109.5
C24 C26 H26A . . 109.5
C24 C26 H26B . . 109.5
H26A C26 H26B . . 109.5
C24 C26 H26C . . 109.5
H26A C26 H26C . . 109.5
H26B C26 H26C . . 109.5
N1 C27 C2 . 7 131.07(18)
N1 C27 H27 . . 114.5
C2 C27 H27 7 . 114.5
N2 C28 C29 . . 123.72(19)
N2 C28 H28 . . 118.1
C29 C28 H28 . . 118.1
C28 C29 C30 . . 118.5(2)
C28 C29 H29 . . 120.8
C30 C29 H29 . . 120.8
C31 C30 C29 . . 118.9(2)
C31 C30 H30 . . 120.5
C29 C30 H30 . . 120.5
C32 C31 C30 . . 118.7(2)
C32 C31 H31 . . 120.7
C30 C31 H31 . . 120.7
N2 C32 C31 . . 123.30(19)
N2 C32 H32 . . 118.3
C31 C32 H32 . . 118.3
C1S C1S N1S 2 . 117.9(2)
C1S C1S C3S 2 . 117.9(2)
C1S C1S H1S 2 . 121.1
N1S C1S H1S . . 121.1
C2S C2S N1S 2 . 121.3(2)
C2S C2S C3S 2 . 121.3(2)
C2S C2S H2S 2 . 119.4
N1S C2S H2S . . 119.4
C2S N1S C1S . . 120.8(3)
C2S C3S C1S . . 120.8(3)
C2S C3S H3S . . 119.6
C1S C3S H3S . . 119.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mg1 O1 . 1.9764(12)
Mg1 O1 7 1.9764(12)
Mg1 N2 . 2.2631(16)
Mg1 N2 7 2.2632(16)
Mg1 N1 7 2.3532(16)
Mg1 N1 . 2.3533(15)
N1 C27 . 1.294(2)
N1 C15 . 1.455(2)
N2 C28 . 1.340(2)
N2 C32 . 1.345(2)
O1 C1 . 1.302(2)
C1 C2 . 1.417(3)
C1 C6 . 1.445(3)
C2 C3 . 1.411(3)
C2 C27 7 1.443(3)
C3 C4 . 1.373(3)
C3 H3 . 0.9500
C4 C5 . 1.411(3)
C4 C7 . 1.530(3)
C5 C6 . 1.383(3)
C5 H5 . 0.9500
C6 C11 . 1.532(3)
C7 C8 . 1.520(3)
C7 C9 . 1.520(3)
C7 C10 . 1.534(3)
C8 H8A . 0.9800
C8 H8B . 0.9800
C8 H8C . 0.9800
C9 H9A . 0.9800
C9 H9B . 0.9800
C9 H9C . 0.9800
C10 H10A . 0.9800
C10 H10B . 0.9800
C10 H10C . 0.9800
C11 C13 . 1.534(3)
C11 C12 . 1.534(3)
C11 C14 . 1.536(3)
C12 H12A . 0.9800
C12 H12B . 0.9800
C12 H12C . 0.9800
C13 H13A . 0.9800
C13 H13B . 0.9800
C13 H13C . 0.9800
C14 H14A . 0.9800
C14 H14B . 0.9800
C14 H14C . 0.9800
C15 C20 . 1.404(3)
C15 C16 . 1.404(3)
C16 C17 . 1.396(3)
C16 C21 . 1.515(3)
C17 C18 . 1.381(3)
C17 H17 . 0.9500
C18 C19 . 1.381(3)
C18 H18 . 0.9500
C19 C20 . 1.394(3)
C19 H19 . 0.9500
C20 C24 . 1.523(3)
C21 C22 . 1.526(3)
C21 C23 . 1.532(3)
C21 H21 . 1.0000
C22 H22A . 0.9800
C22 H22B . 0.9800
C22 H22C . 0.9800
C23 H23A . 0.9800
C23 H23B . 0.9800
C23 H23C . 0.9800
C24 C25 . 1.512(3)
C24 C26 . 1.531(3)
C24 H24 . 1.0000
C25 H25A . 0.9800
C25 H25B . 0.9800
C25 H25C . 0.9800
C26 H26A . 0.9800
C26 H26B . 0.9800
C26 H26C . 0.9800
C27 C2 7 1.443(3)
C27 H27 . 0.9500
C28 C29 . 1.377(3)
C28 H28 . 0.9500
C29 C30 . 1.383(3)
C29 H29 . 0.9500
C30 C31 . 1.381(3)
C30 H30 . 0.9500
C31 C32 . 1.379(3)
C31 H31 . 0.9500
C32 H32 . 0.9500
C1S C1S 2 1.355(8)
C1S N1S . 1.357(5)
C1S C3S . 1.357(5)
C1S H1S . 0.9500
C2S C2S 2 1.252(7)
C2S N1S . 1.322(5)
C2S C3S . 1.322(5)
C2S H2S . 0.9500
C3S H3S . 0.9500
