#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:34:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179668 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/21/4512172.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_4512172
loop_
_publ_author_name
'Suzuki, Mitsuaki'
'Maeda, Yutaka'
'Akita, Motoko'
'Teramae, Hiroyuki'
'Kobayashi, Keiji'
_publ_section_title
;
 Polymorphs Related by an Enantiotropic Phase Transition but Having Only
 Order--Disorder-Level Conformational Differences in a Spiro-Conjugated
 Imidazolidine Ring Compound
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6302
_journal_paper_doi               10.1021/cg501060w
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C15 H18 N2 O2'
_chemical_formula_sum            'C15 H18 N2 O2'
_chemical_formula_weight         258.31
_chemical_melting_point          371
_chemical_name_common            SCID_120K
_chemical_name_systematic
; 
 1,3-diethyl-spiro[imidazolidine-2,2'-[2H]indene]-1',3'-dione    
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.1497(4)
_cell_length_b                   28.4586(8)
_cell_length_c                   9.3889(2)
_cell_measurement_reflns_used    9228
_cell_measurement_temperature    120
_cell_measurement_theta_max      36.90
_cell_measurement_theta_min      2.65
_cell_volume                     4047.92(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            50560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.896
_diffrn_reflns_theta_min         1.431
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.270
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         10355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0411
_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)+(0.0671P)²+0.8393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1229
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9185
_reflns_number_total             10355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg501060w_si_006.cif
_cod_data_source_block           ms0118
_cod_depositor_comments
'Adding full bibliography for 4512171--4512176.cif.'
_cod_database_code               4512172
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.977
_shelxl_version_number           2014-1
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
O1 O 0.34825(3) 0.02762(2) 0.63444(6) 0.02019(9) Uani 1 1 d . . .
O2 O 0.12039(3) 0.14166(2) 0.67949(6) 0.01969(9) Uani 1 1 d . . .
N1 N 0.21861(4) 0.08055(2) 0.45321(6) 0.01608(9) Uani 1 1 d . . .
N2 N 0.14410(3) 0.03930(2) 0.62989(6) 0.01622(9) Uani 1 1 d . . .
C1 C 0.30606(4) 0.06231(2) 0.66618(6) 0.01441(9) Uani 1 1 d . . .
C2 C 0.21262(4) 0.07464(2) 0.60826(6) 0.01366(9) Uani 1 1 d . . .
C3 C 0.18922(4) 0.12012(2) 0.69089(6) 0.01410(9) Uani 1 1 d . . .
C4 C 0.26544(4) 0.13294(2) 0.78152(6) 0.01406(9) Uani 1 1 d . . .
C5 C 0.27434(4) 0.17160(2) 0.87168(7) 0.01644(10) Uani 1 1 d . . .
C6 C 0.35384(4) 0.17678(2) 0.94409(7) 0.01854(10) Uani 1 1 d . . .
C7 C 0.42259(4) 0.14415(2) 0.92662(7) 0.01925(11) Uani 1 1 d . . .
C8 C 0.41326(4) 0.10521(2) 0.83835(7) 0.01722(10) Uani 1 1 d . . .
C9 C 0.33336(4) 0.09995(2) 0.76592(6) 0.01417(9) Uani 1 1 d . . .
C10 C 0.14267(5) 0.05628(3) 0.39106(7) 0.02056(11) Uani 1 1 d . . .
C11 C 0.13229(5) 0.01551(2) 0.49294(8) 0.02137(12) Uani 1 1 d . . .
C12 C 0.23468(5) 0.12816(2) 0.40202(7) 0.02187(12) Uani 1 1 d . . .
C13 C 0.26900(7) 0.12840(3) 0.25012(9) 0.03102(17) Uani 1 1 d . . .
C14 C 0.15398(5) 0.00955(3) 0.75568(9) 0.02353(13) Uani 1 1 d . . .
C15 C 0.07007(5) -0.01742(3) 0.78896(11) 0.03188(18) Uani 1 1 d . . .
H5 H 0.2243(8) 0.1936(4) 0.8867(13) 0.023(3) Uiso 1 1 d . . .
H6 H 0.3613(8) 0.2039(5) 1.0096(14) 0.028(3) Uiso 1 1 d . . .
H7 H 0.4746(8) 0.1484(4) 0.9784(14) 0.028(3) Uiso 1 1 d . . .
H8 H 0.4595(9) 0.0822(5) 0.8280(14) 0.028(3) Uiso 1 1 d . . .
H10A H 0.1550(8) 0.0456(5) 0.2909(15) 0.030(3) Uiso 1 1 d . . .
H10B H 0.0885(8) 0.0772(5) 0.3921(14) 0.028(3) Uiso 1 1 d . . .
H11A H 0.1800(9) -0.0095(5) 0.4771(14) 0.029(3) Uiso 1 1 d . . .
H11B H 0.0737(9) -0.0005(5) 0.4888(15) 0.031(3) Uiso 1 1 d . . .
H12A H 0.2785(8) 0.1423(4) 0.4654(14) 0.027(3) Uiso 1 1 d . . .
H12B H 0.1807(9) 0.1474(4) 0.4119(14) 0.029(3) Uiso 1 1 d . . .
H13A H 0.2274(10) 0.1132(6) 0.1864(17) 0.042(4) Uiso 1 1 d . . .
H13B H 0.3217(11) 0.1102(6) 0.2435(18) 0.047(4) Uiso 1 1 d . . .
H13C H 0.2790(10) 0.1611(5) 0.2158(17) 0.041(4) Uiso 1 1 d . . .
H14A H 0.2051(11) -0.0122(6) 0.7412(17) 0.047(4) Uiso 1 1 d . . .
H14B H 0.1656(9) 0.0303(5) 0.8390(15) 0.032(3) Uiso 1 1 d . . .
H15A H 0.0573(10) -0.0406(6) 0.7170(17) 0.044(4) Uiso 1 1 d . . .
H15B H 0.0777(10) -0.0344(6) 0.8778(17) 0.043(4) Uiso 1 1 d . . .
H15C H 0.0220(10) 0.0044(5) 0.8046(17) 0.042(4) Uiso 1 1 d . . .
O3 O 0.22444(4) 0.2500 0.09735(7) 0.01765(11) Uani 1 2 d S T P
O4 O -0.06797(5) 0.2500 0.28181(8) 0.02382(15) Uani 1 2 d S T P
N3 N 0.04553(4) 0.20983(2) 0.03632(6) 0.01807(10) Uani 1 1 d . . .
C16 C 0.16125(5) 0.2500 0.17657(8) 0.01315(12) Uani 1 2 d S T P
C17 C 0.06379(5) 0.2500 0.12718(8) 0.01487(13) Uani 1 2 d S T P
C18 C 0.01233(5) 0.2500 0.27052(9) 0.01590(13) Uani 1 2 d S T P
C19 C 0.07716(5) 0.2500 0.38865(8) 0.01357(12) Uani 1 2 d S T P
C20 C 0.06257(6) 0.2500 0.53526(9) 0.01587(13) Uani 1 2 d S T P
C21 C 0.13567(6) 0.2500 0.62458(9) 0.01763(14) Uani 1 2 d S T P
C22 C 0.22167(6) 0.2500 0.56910(10) 0.01776(14) Uani 1 2 d S T P
C23 C 0.23656(5) 0.2500 0.42285(9) 0.01541(13) Uani 1 2 d S T P
C24 C 0.16315(5) 0.2500 0.33370(8) 0.01281(12) Uani 1 2 d S T P
C25 C -0.02840(5) 0.22328(3) -0.05702(8) 0.02741(14) Uani 1 1 d . . .
C26 C 0.03491(5) 0.16499(3) 0.11107(8) 0.02371(13) Uani 1 1 d . . .
C27 C 0.04126(8) 0.12324(3) 0.01157(10) 0.0354(2) Uani 1 1 d . . .
H20 H 0.0033(12) 0.2500 0.576(2) 0.028(4) Uiso 1 2 d S . P
H21 H 0.1240(13) 0.2500 0.720(2) 0.034(5) Uiso 1 2 d S . P
H22 H 0.2705(11) 0.2500 0.6337(18) 0.019(4) Uiso 1 2 d S . P
H23 H 0.2958(12) 0.2500 0.3815(19) 0.026(4) Uiso 1 2 d S . P
H25A H -0.0850(9) 0.2109(5) -0.0196(15) 0.038(4) Uiso 1 1 d . . .
H25B H -0.0207(10) 0.2096(5) -0.1521(16) 0.041(4) Uiso 1 1 d . . .
H26A H 0.0811(9) 0.1628(5) 0.1864(16) 0.037(4) Uiso 1 1 d . . .
H26B H -0.0253(10) 0.1643(5) 0.1662(16) 0.040(4) Uiso 1 1 d . . .
H27A H -0.0051(13) 0.1233(7) -0.055(2) 0.071(6) Uiso 1 1 d . . .
H27B H 0.0402(11) 0.0930(6) 0.0664(19) 0.055(5) Uiso 1 1 d . . .
H27C H 0.1000(12) 0.1238(6) -0.0389(19) 0.058(5) 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'
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
C12 N1 C10 116.00(6) . .
C12 N1 C2 116.33(5) . .
C10 N1 C2 107.02(5) . .
C2 N2 C14 116.03(5) . .
C2 N2 C11 106.46(5) . .
C14 N2 C11 117.03(6) . .
O1 C1 C9 126.61(6) . .
O1 C1 C2 125.23(5) . .
C9 C1 C2 108.16(5) . .
N2 C2 N1 105.12(5) . .
N2 C2 C3 110.06(5) . .
N1 C2 C3 114.51(5) . .
N2 C2 C1 116.29(5) . .
N1 C2 C1 108.42(5) . .
C3 C2 C1 102.79(4) . .
O2 C3 C4 126.60(6) . .
O2 C3 C2 125.01(5) . .
C4 C3 C2 108.37(5) . .
C5 C4 C9 121.41(5) . .
C5 C4 C3 128.23(5) . .
C9 C4 C3 110.35(5) . .
C6 C5 C4 117.65(6) . .
C6 C5 H5 121.7(7) . .
C4 C5 H5 120.6(7) . .
C5 C6 C7 120.98(6) . .
C5 C6 H6 118.9(7) . .
C7 C6 H6 120.1(7) . .
C8 C7 C6 121.39(6) . .
C8 C7 H7 119.9(8) . .
C6 C7 H7 118.7(8) . .
C7 C8 C9 117.61(6) . .
C7 C8 H8 121.8(8) . .
C9 C8 H8 120.6(8) . .
C8 C9 C4 120.94(5) . .
C8 C9 C1 128.85(5) . .
C4 C9 C1 110.21(5) . .
N1 C10 C11 101.05(5) . .
N1 C10 H10A 111.7(7) . .
C11 C10 H10A 112.2(8) . .
N1 C10 H10B 110.9(7) . .
C11 C10 H10B 111.1(7) . .
H10A C10 H10B 109.7(11) . .
N2 C11 C10 100.83(5) . .
N2 C11 H11A 111.2(7) . .
C10 C11 H11A 111.5(7) . .
N2 C11 H11B 110.8(8) . .
C10 C11 H11B 114.7(8) . .
H11A C11 H11B 107.7(11) . .
N1 C12 C13 111.79(6) . .
N1 C12 H12A 107.1(8) . .
C13 C12 H12A 109.7(8) . .
N1 C12 H12B 110.2(8) . .
C13 C12 H12B 111.7(8) . .
H12A C12 H12B 106.1(11) . .
C12 C13 H13A 110.7(9) . .
C12 C13 H13B 110.2(10) . .
H13A C13 H13B 105.2(13) . .
C12 C13 H13C 111.1(9) . .
H13A C13 H13C 108.4(13) . .
H13B C13 H13C 111.0(13) . .
N2 C14 C15 111.95(6) . .
N2 C14 H14A 109.2(9) . .
C15 C14 H14A 111.3(9) . .
N2 C14 H14B 108.0(8) . .
C15 C14 H14B 106.6(8) . .
H14A C14 H14B 109.7(12) . .
C14 C15 H15A 111.7(9) . .
C14 C15 H15B 109.2(9) . .
H15A C15 H15B 106.6(13) . .
C14 C15 H15C 109.8(9) . .
H15A C15 H15C 113.1(13) . .
H15B C15 H15C 106.2(13) . .
C17 N3 C26 115.14(5) . .
C17 N3 C25 106.84(6) . .
C26 N3 C25 115.33(6) . .
O3 C16 C24 126.72(8) . .
O3 C16 C17 124.72(7) . .
C24 C16 C17 108.55(6) . .
N3 C17 N3 103.77(7) 8_565 .
N3 C17 C16 110.95(5) 8_565 .
N3 C17 C16 110.95(5) . .
N3 C17 C18 114.37(4) 8_565 .
N3 C17 C18 114.37(4) . .
C16 C17 C18 102.65(6) . .
O4 C18 C19 126.55(8) . .
O4 C18 C17 125.06(8) . .
C19 C18 C17 108.39(7) . .
C20 C19 C24 120.73(7) . .
C20 C19 C18 129.35(7) . .
C24 C19 C18 109.92(7) . .
C21 C20 C19 118.01(8) . .
C21 C20 H20 119.6(11) . .
C19 C20 H20 122.3(11) . .
C20 C21 C22 121.08(8) . .
C20 C21 H21 116.0(13) . .
C22 C21 H21 122.9(13) . .
C23 C22 C21 121.12(8) . .
C23 C22 H22 120.0(10) . .
C21 C22 H22 118.9(10) . .
C22 C23 C24 117.64(8) . .
C22 C23 H23 122.7(11) . .
C24 C23 H23 119.6(11) . .
C23 C24 C19 121.43(7) . .
C23 C24 C16 128.09(7) . .
C19 C24 C16 110.49(7) . .
N3 C25 C25 105.06(4) . 8_565
N3 C25 H25A 110.8(8) . .
C25 C25 H25A 110.8(9) 8_565 .
N3 C25 H25B 110.4(9) . .
C25 C25 H25B 113.4(9) 8_565 .
H25A C25 H25B 106.5(12) . .
N3 C26 C27 112.39(6) . .
N3 C26 H26A 108.4(9) . .
C27 C26 H26A 110.2(9) . .
N3 C26 H26B 110.4(8) . .
C27 C26 H26B 110.2(8) . .
H26A C26 H26B 105.0(11) . .
C26 C27 H27A 111.2(12) . .
C26 C27 H27B 110.9(10) . .
H27A C27 H27B 109.2(15) . .
C26 C27 H27C 109.5(10) . .
H27A C27 H27C 110.4(15) . .
H27B C27 H27C 105.6(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.2133(7) .
O2 C3 1.2144(7) .
N1 C12 1.4580(9) .
N1 C10 1.4632(9) .
N1 C2 1.4683(8) .
N2 C2 1.4595(8) .
N2 C14 1.4608(9) .
N2 C11 1.4642(9) .
C1 C9 1.4818(8) .
C1 C2 1.5565(8) .
C2 C3 1.5500(8) .
C3 C4 1.4801(8) .
C4 C5 1.3947(8) .
C4 C9 1.4006(8) .
C5 C6 1.3909(9) .
C5 H5 0.993(12) .
C6 C7 1.4050(10) .
C6 H6 0.993(13) .
C7 C8 1.3910(9) .
C7 H7 0.933(13) .
C8 C9 1.3964(8) .
C8 H8 0.964(13) .
C10 C11 1.5121(11) .
C10 H10A 1.006(14) .
C10 H10B 1.013(13) .
C11 H11A 1.025(13) .
C11 H11B 0.999(13) .
C12 C13 1.5180(11) .
C12 H12A 0.977(13) .
C12 H12B 0.988(13) .
C13 H13A 0.971(16) .
C13 H13B 0.953(16) .
C13 H13C 0.997(16) .
C14 C15 1.5176(10) .
C14 H14A 1.000(16) .
C14 H14B 0.997(14) .
C15 H15A 0.964(16) .
C15 H15B 0.971(16) .
C15 H15C 0.968(15) .
O3 C16 1.2123(10) .
O4 C18 1.2211(10) .
N3 C17 1.4530(8) .
N3 C26 1.4651(10) .
N3 C25 1.4728(9) .
C16 C24 1.4756(11) .
C16 C17 1.5475(11) .
C17 N3 1.4530(8) 8_565
C17 C18 1.5553(11) .
C18 C19 1.4815(12) .
C19 C20 1.3941(11) .
C19 C24 1.4011(11) .
C20 C21 1.3892(12) .
C20 H20 0.977(18) .
C21 C22 1.4030(13) .
C21 H21 0.91(2) .
C22 C23 1.3916(13) .
C22 H22 0.957(16) .
C23 C24 1.3919(11) .
C23 H23 0.978(18) .
C25 C25 1.5211(19) 8_565
C25 H25A 0.991(14) .
C25 H25B 0.981(15) .
C26 C27 1.5147(11) .
C26 H26A 0.997(15) .
C26 H26B 1.049(15) .
C27 H27A 0.94(2) .
C27 H27B 1.004(17) .
C27 H27C 1.009(18) .
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
C14 N2 C2 N1 149.47(6) . .
C11 N2 C2 N1 17.27(6) . .
C14 N2 C2 C3 -86.75(7) . .
C11 N2 C2 C3 141.05(5) . .
C14 N2 C2 C1 29.57(8) . .
C11 N2 C2 C1 -102.63(6) . .
C12 N1 C2 N2 142.80(6) . .
C10 N1 C2 N2 11.27(6) . .
C12 N1 C2 C3 21.90(7) . .
C10 N1 C2 C3 -109.64(6) . .
C12 N1 C2 C1 -92.20(6) . .
C10 N1 C2 C1 136.26(5) . .
O1 C1 C2 N2 56.21(8) . .
C9 C1 C2 N2 -123.54(5) . .
O1 C1 C2 N1 -61.89(8) . .
C9 C1 C2 N1 118.35(5) . .
O1 C1 C2 C3 176.51(6) . .
C9 C1 C2 C3 -3.25(6) . .
N2 C2 C3 O2 -54.43(8) . .
N1 C2 C3 O2 63.70(8) . .
C1 C2 C3 O2 -178.93(6) . .
N2 C2 C3 C4 127.02(5) . .
N1 C2 C3 C4 -114.84(5) . .
C1 C2 C3 C4 2.52(6) . .
O2 C3 C4 C5 0.21(10) . .
C2 C3 C4 C5 178.73(6) . .
O2 C3 C4 C9 -179.41(6) . .
C2 C3 C4 C9 -0.89(7) . .
C9 C4 C5 C6 1.09(9) . .
C3 C4 C5 C6 -178.49(6) . .
C4 C5 C6 C7 0.03(9) . .
C5 C6 C7 C8 -1.01(10) . .
C6 C7 C8 C9 0.83(10) . .
C7 C8 C9 C4 0.29(9) . .
C7 C8 C9 C1 179.88(6) . .
C5 C4 C9 C8 -1.27(9) . .
C3 C4 C9 C8 178.38(5) . .
C5 C4 C9 C1 179.07(5) . .
C3 C4 C9 C1 -1.29(7) . .
O1 C1 C9 C8 3.56(11) . .
C2 C1 C9 C8 -176.69(6) . .
O1 C1 C9 C4 -176.82(6) . .
C2 C1 C9 C4 2.94(6) . .
C12 N1 C10 C11 -165.76(6) . .
C2 N1 C10 C11 -34.04(6) . .
C2 N2 C11 C10 -37.83(6) . .
C14 N2 C11 C10 -169.47(5) . .
N1 C10 C11 N2 43.39(6) . .
C10 N1 C12 C13 -71.42(8) . .
C2 N1 C12 C13 161.36(7) . .
C2 N2 C14 C15 166.08(7) . .
C11 N2 C14 C15 -66.82(9) . .
C26 N3 C17 N3 -163.82(5) . 8_565
C25 N3 C17 N3 -34.33(8) . 8_565
C26 N3 C17 C16 76.97(7) . .
C25 N3 C17 C16 -153.55(6) . .
C26 N3 C17 C18 -38.55(8) . .
C25 N3 C17 C18 90.93(7) . .
O3 C16 C17 N3 -57.40(5) . 8_565
C24 C16 C17 N3 122.60(5) . 8_565
O3 C16 C17 N3 57.40(5) . .
C24 C16 C17 N3 -122.60(5) . .
O3 C16 C17 C18 180.0 . .
C24 C16 C17 C18 0.0 . .
N3 C17 C18 O4 59.74(5) 8_565 .
N3 C17 C18 O4 -59.74(5) . .
C16 C17 C18 O4 180.0 . .
N3 C17 C18 C19 -120.26(5) 8_565 .
N3 C17 C18 C19 120.26(5) . .
C16 C17 C18 C19 0.0 . .
O4 C18 C19 C20 0.000(0) . .
C17 C18 C19 C20 180.000(0) . .
O4 C18 C19 C24 180.0 . .
C17 C18 C19 C24 0.0 . .
C24 C19 C20 C21 0.000(0) . .
C18 C19 C20 C21 180.000(0) . .
C19 C20 C21 C22 0.000(0) . .
C20 C21 C22 C23 0.000(0) . .
C21 C22 C23 C24 0.000(0) . .
C22 C23 C24 C19 0.000(0) . .
C22 C23 C24 C16 180.0 . .
C20 C19 C24 C23 0.000(0) . .
C18 C19 C24 C23 180.0 . .
C20 C19 C24 C16 180.0 . .
C18 C19 C24 C16 0.0 . .
O3 C16 C24 C23 0.0 . .
C17 C16 C24 C23 180.0 . .
O3 C16 C24 C19 180.0 . .
C17 C16 C24 C19 0.0 . .
C17 N3 C25 C25 21.13(5) . 8_565
C26 N3 C25 C25 150.51(4) . 8_565
C17 N3 C26 C27 -164.23(7) . .
C25 N3 C26 C27 70.59(9) . .
