#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:34:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179668 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/21/4512171.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_4512171
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_90K
_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                   15.1342(4)
_cell_length_b                   28.3983(7)
_cell_length_c                   9.3718(3)
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    90
_cell_measurement_theta_max      32.09
_cell_measurement_theta_min      2.29
_cell_volume                     4027.86(19)
_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      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0294
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23400
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_min         1.434
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       Block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5954
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²+1.7834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1094
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4916
_reflns_number_total             5954
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg501060w_si_006.cif
_cod_data_source_block           ms0104
_cod_depositor_comments
'Adding full bibliography for 4512171--4512176.cif.'
_cod_database_code               4512171
#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   0.974
_shelx_estimated_absorpt_t_max   0.994
_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 0.34886(5) 0.52737(3) 0.13360(9) 0.01667(17) Uani 1 1 d . . .
O2 O 0.12087(5) 0.64165(3) 0.17963(9) 0.01626(17) Uani 1 1 d . . .
N1 N 0.21923(6) 0.58065(3) -0.04752(10) 0.01341(18) Uani 1 1 d . . .
N2 N 0.14425(6) 0.53918(3) 0.12888(10) 0.01349(18) Uani 1 1 d . . .
C1 C 0.30667(7) 0.56205(4) 0.16538(12) 0.01217(19) Uani 1 1 d . . .
C2 C 0.21323(7) 0.57458(3) 0.10781(11) 0.01154(19) Uani 1 1 d . . .
C3 C 0.18973(7) 0.62011(4) 0.19087(11) 0.01185(19) Uani 1 1 d . . .
C4 C 0.33419(7) 0.59977(4) 0.26579(11) 0.01207(19) Uani 1 1 d . . .
C5 C 0.27540(7) 0.67153(4) 0.37200(12) 0.0136(2) Uani 1 1 d . . .
C6 C 0.35488(7) 0.67673(4) 0.44427(12) 0.0155(2) Uani 1 1 d . . .
C7 C 0.42371(7) 0.64406(4) 0.42657(13) 0.0162(2) Uani 1 1 d . . .
C8 C 0.41422(7) 0.60508(4) 0.33795(12) 0.0145(2) Uani 1 1 d . . .
C9 C 0.26631(7) 0.63292(4) 0.28143(11) 0.01205(19) Uani 1 1 d . . .
C10 C 0.14286(8) 0.55653(4) -0.10998(13) 0.0170(2) Uani 1 1 d . . .
C11 C 0.13240(8) 0.51556(4) -0.00858(13) 0.0172(2) Uani 1 1 d . . .
C12 C 0.23555(8) 0.62845(4) -0.09825(12) 0.0175(2) Uani 1 1 d . . .
C13 C 0.26984(10) 0.62879(5) -0.25034(14) 0.0242(3) Uani 1 1 d . . .
C14 C 0.15444(8) 0.50901(4) 0.25453(14) 0.0192(2) Uani 1 1 d . . .
C15 C 0.07035(8) 0.48189(5) 0.28732(16) 0.0250(3) Uani 1 1 d . . .
H5 H 0.2263(10) 0.6937(5) 0.3854(16) 0.019(4) Uiso 1 1 d . . .
H6 H 0.3616(9) 0.7037(5) 0.5115(16) 0.019(4) Uiso 1 1 d . . .
H7 H 0.4773(11) 0.6481(5) 0.4763(17) 0.026(4) Uiso 1 1 d . . .
H8 H 0.4594(10) 0.5825(5) 0.3270(16) 0.019(4) Uiso 1 1 d . . .
H10A H 0.0893(9) 0.5774(5) -0.1075(15) 0.015(3) Uiso 1 1 d . . .
H10B H 0.1550(9) 0.5464(5) -0.2082(17) 0.019(4) Uiso 1 1 d . . .
H11A H 0.0731(10) 0.4999(5) -0.0120(17) 0.021(4) Uiso 1 1 d . . .
H11B H 0.1799(10) 0.4904(5) -0.0264(16) 0.019(4) Uiso 1 1 d . . .
H12A H 0.2800(10) 0.6430(5) -0.0339(16) 0.017(3) Uiso 1 1 d . . .
H12B H 0.1816(10) 0.6485(5) -0.0894(17) 0.022(4) Uiso 1 1 d . . .
H13A H 0.2279(11) 0.6141(6) -0.3159(19) 0.031(4) Uiso 1 1 d . . .
H13B H 0.3244(11) 0.6100(6) -0.2569(19) 0.033(4) Uiso 1 1 d . . .
H13C H 0.2805(10) 0.6614(6) -0.2838(18) 0.026(4) Uiso 1 1 d . . .
H14A H 0.2046(11) 0.4874(6) 0.2405(18) 0.032(4) Uiso 1 1 d . . .
H14B H 0.1678(10) 0.5297(5) 0.3366(17) 0.022(4) Uiso 1 1 d . . .
H15A H 0.0564(11) 0.4584(6) 0.2151(19) 0.032(4) Uiso 1 1 d . . .
H15B H 0.0216(11) 0.5034(6) 0.2990(19) 0.034(4) Uiso 1 1 d . . .
H15C H 0.0782(11) 0.4649(6) 0.3770(19) 0.030(4) Uiso 1 1 d . . .
O3 O 0.22596(7) 0.7500 0.59800(12) 0.0145(2) Uani 1 2 d S T P
O4 O -0.06700(7) 0.7500 0.78167(13) 0.0195(2) Uani 1 2 d S T P
N3 N 0.04705(6) 0.70975(3) 0.53612(10) 0.01491(18) Uani 1 1 d . . .
C16 C 0.16275(9) 0.7500 0.67682(16) 0.0110(3) Uani 1 2 d S T P
C17 C 0.06517(10) 0.7500 0.62728(16) 0.0126(3) Uani 1 2 d S T P
C18 C 0.01334(10) 0.7500 0.77039(16) 0.0132(3) Uani 1 2 d S T P
C19 C 0.07831(9) 0.7500 0.88923(16) 0.0117(3) Uani 1 2 d S T P
C20 C 0.06376(10) 0.7500 1.03581(17) 0.0134(3) Uani 1 2 d S T P
C21 C 0.13661(11) 0.7500 1.12547(17) 0.0149(3) Uani 1 2 d S T P
C22 C 0.22290(10) 0.7500 1.07015(18) 0.0150(3) Uani 1 2 d S T P
C23 C 0.23774(10) 0.7500 0.92366(17) 0.0129(3) Uani 1 2 d S T P
C24 C 0.16431(9) 0.7500 0.83445(16) 0.0108(3) Uani 1 2 d S T P
C25 C -0.02699(8) 0.72313(5) 0.44246(13) 0.0217(2) Uani 1 1 d . . .
C26 C 0.03603(8) 0.66482(4) 0.61133(13) 0.0189(2) Uani 1 1 d . . .
C27 C 0.04299(11) 0.62301(5) 0.51140(15) 0.0275(3) Uani 1 1 d . . .
H20 H 0.0049(14) 0.7500 1.074(2) 0.018(5) Uiso 1 2 d S . P
H21 H 0.1263(14) 0.7500 1.227(2) 0.018(5) Uiso 1 2 d S . P
H22 H 0.2701(13) 0.7500 1.133(2) 0.014(5) Uiso 1 2 d S . P
H23 H 0.2967(14) 0.7500 0.884(2) 0.019(5) Uiso 1 2 d S . P
H25A H -0.0853(11) 0.7107(6) 0.4805(18) 0.028(4) Uiso 1 1 d . . .
H25B H -0.0188(11) 0.7098(6) 0.3472(19) 0.034(4) Uiso 1 1 d . . .
H26A H -0.0239(10) 0.6638(5) 0.6656(17) 0.026(4) Uiso 1 1 d . . .
H26B H 0.0823(10) 0.6626(6) 0.6851(18) 0.025(4) Uiso 1 1 d . . .
H27A H -0.0029(13) 0.6228(6) 0.444(2) 0.044(5) Uiso 1 1 d . . .
H27B H 0.0409(11) 0.5927(6) 0.566(2) 0.037(5) Uiso 1 1 d . . .
H27C H 0.1017(12) 0.6233(6) 0.4605(19) 0.037(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 115.99(9) . .
C12 N1 C2 116.28(8) . .
C10 N1 C2 106.99(8) . .
C2 N2 C11 106.48(8) . .
C2 N2 C14 115.82(9) . .
C11 N2 C14 116.92(9) . .
O1 C1 C4 126.48(10) . .
O1 C1 C2 125.47(10) . .
C4 C1 C2 108.05(8) . .
N2 C2 N1 105.00(8) . .
N2 C2 C3 109.97(8) . .
N1 C2 C3 114.44(8) . .
N2 C2 C1 116.42(8) . .
N1 C2 C1 108.34(8) . .
C3 C2 C1 103.02(8) . .
O2 C3 C9 126.71(10) . .
O2 C3 C2 125.04(10) . .
C9 C3 C2 108.23(8) . .
C8 C4 C9 120.88(10) . .
C8 C4 C1 128.92(9) . .
C9 C4 C1 110.19(9) . .
C6 C5 C9 117.80(10) . .
C6 C5 H5 121.7(9) . .
C9 C5 H5 120.5(9) . .
C5 C6 C7 120.98(10) . .
C5 C6 H6 118.6(8) . .
C7 C6 H6 120.4(8) . .
C8 C7 C6 121.29(10) . .
C8 C7 H7 118.8(10) . .
C6 C7 H7 119.9(9) . .
C7 C8 C4 117.70(10) . .
C7 C8 H8 122.0(9) . .
C4 C8 H8 120.3(9) . .
C5 C9 C4 121.33(10) . .
C5 C9 C3 128.27(10) . .
C4 C9 C3 110.40(9) . .
N1 C10 C11 101.04(9) . .
N1 C10 H10A 110.6(8) . .
C11 C10 H10A 110.8(8) . .
N1 C10 H10B 111.4(9) . .
C11 C10 H10B 112.5(9) . .
H10A C10 H10B 110.2(12) . .
N2 C11 C10 100.84(9) . .
N2 C11 H11A 109.9(9) . .
C10 C11 H11A 114.6(9) . .
N2 C11 H11B 112.1(8) . .
C10 C11 H11B 111.1(8) . .
H11A C11 H11B 108.2(12) . .
N1 C12 C13 111.71(9) . .
N1 C12 H12A 107.7(8) . .
C13 C12 H12A 109.6(9) . .
N1 C12 H12B 111.4(9) . .
C13 C12 H12B 110.7(9) . .
H12A C12 H12B 105.4(12) . .
C12 C13 H13A 111.5(10) . .
C12 C13 H13B 110.0(11) . .
H13A C13 H13B 106.0(14) . .
C12 C13 H13C 111.1(9) . .
H13A C13 H13C 107.8(14) . .
H13B C13 H13C 110.4(14) . .
N2 C14 C15 111.79(10) . .
N2 C14 H14A 109.8(10) . .
C15 C14 H14A 110.9(10) . .
N2 C14 H14B 107.4(9) . .
C15 C14 H14B 108.4(9) . .
H14A C14 H14B 108.5(13) . .
C14 C15 H15A 112.8(10) . .
C14 C15 H15B 110.1(10) . .
H15A C15 H15B 110.2(14) . .
C14 C15 H15C 108.8(10) . .
H15A C15 H15C 106.7(14) . .
H15B C15 H15C 107.9(14) . .
C17 N3 C26 115.03(9) . .
C17 N3 C25 106.92(9) . .
C26 N3 C25 115.09(9) . .
O3 C16 C24 126.76(14) . .
O3 C16 C17 124.87(14) . .
C24 C16 C17 108.37(12) . .
N3 C17 N3 103.73(12) 8_575 .
N3 C17 C16 110.88(8) 8_575 .
N3 C17 C16 110.88(8) . .
N3 C17 C18 114.34(8) 8_575 .
N3 C17 C18 114.34(8) . .
C16 C17 C18 102.87(12) . .
O4 C18 C19 126.47(14) . .
O4 C18 C17 125.29(14) . .
C19 C18 C17 108.24(12) . .
C20 C19 C24 120.63(14) . .
C20 C19 C18 129.46(14) . .
C24 C19 C18 109.91(13) . .
C21 C20 C19 118.21(14) . .
C21 C20 H20 120.7(13) . .
C19 C20 H20 121.1(13) . .
C20 C21 C22 121.04(15) . .
C20 C21 H21 118.0(13) . .
C22 C21 H21 121.0(13) . .
C23 C22 C21 120.94(14) . .
C23 C22 H22 120.3(13) . .
C21 C22 H22 118.7(12) . .
C24 C23 C22 117.67(14) . .
C24 C23 H23 120.3(13) . .
C22 C23 H23 122.1(13) . .
C23 C24 C19 121.52(14) . .
C23 C24 C16 127.87(14) . .
C19 C24 C16 110.61(13) . .
N3 C25 C25 104.94(6) . 8_575
N3 C25 H25A 111.2(9) . .
C25 C25 H25A 110.3(9) 8_575 .
N3 C25 H25B 110.4(10) . .
C25 C25 H25B 112.8(10) 8_575 .
H25A C25 H25B 107.2(14) . .
N3 C26 C27 112.12(10) . .
N3 C26 H26A 111.0(9) . .
C27 C26 H26A 109.9(9) . .
N3 C26 H26B 108.2(9) . .
C27 C26 H26B 109.4(9) . .
H26A C26 H26B 105.9(12) . .
C26 C27 H27A 111.8(12) . .
C26 C27 H27B 110.6(10) . .
H27A C27 H27B 108.4(15) . .
C26 C27 H27C 110.3(10) . .
H27A C27 H27C 109.4(15) . .
H27B C27 H27C 106.2(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.2111(13) .
O2 C3 1.2131(13) .
N1 C12 1.4593(14) .
N1 C10 1.4656(14) .
N1 C2 1.4687(14) .
N2 C2 1.4626(13) .
N2 C11 1.4634(15) .
N2 C14 1.4642(15) .
C1 C4 1.4854(15) .
C1 C2 1.5548(14) .
C2 C3 1.5505(14) .
C3 C9 1.4819(15) .
C4 C8 1.3955(15) .
C4 C9 1.4010(14) .
C5 C6 1.3883(15) .
C5 C9 1.3936(15) .
C5 H5 0.982(15) .
C6 C7 1.4048(16) .
C6 H6 0.997(15) .
C7 C8 1.3913(16) .
C7 H7 0.943(16) .
C8 H8 0.943(15) .
C10 C11 1.5105(17) .
C10 H10A 1.005(14) .
C10 H10B 0.982(15) .
C11 H11A 1.002(15) .
C11 H11B 1.027(15) .
C12 C13 1.5169(17) .
C12 H12A 0.994(15) .
C12 H12B 0.998(15) .
C13 H13A 0.976(18) .
C13 H13B 0.984(17) .
C13 H13C 0.991(16) .
C14 C15 1.5189(16) .
C14 H14A 0.985(17) .
C14 H14B 0.988(16) .
C15 H15A 0.973(18) .
C15 H15B 0.964(17) .
C15 H15C 0.975(17) .
O3 C16 1.2086(18) .
O4 C18 1.2205(18) .
N3 C17 1.4530(13) .
N3 C26 1.4673(15) .
N3 C25 1.4732(15) .
C16 C24 1.477(2) .
C16 C17 1.548(2) .
C17 N3 1.4530(13) 8_575
C17 C18 1.554(2) .
C18 C19 1.486(2) .
C19 C20 1.391(2) .
C19 C24 1.399(2) .
C20 C21 1.386(2) .
C20 H20 0.96(2) .
C21 C22 1.405(2) .
C21 H21 0.96(2) .
C22 C23 1.391(2) .
C22 H22 0.93(2) .
C23 C24 1.391(2) .
C23 H23 0.97(2) .
C25 C25 1.526(3) 8_575
C25 H25A 1.014(16) .
C25 H25B 0.978(17) .
C26 C27 1.5158(17) .
C26 H26A 1.040(16) .
C26 H26B 0.986(17) .
C27 H27A 0.94(2) .
C27 H27B 1.004(18) .
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
C11 N2 C2 N1 17.28(10) . .
C14 N2 C2 N1 149.16(9) . .
C11 N2 C2 C3 140.87(9) . .
C14 N2 C2 C3 -87.25(11) . .
C11 N2 C2 C1 -102.50(10) . .
C14 N2 C2 C1 29.38(13) . .
C12 N1 C2 N2 142.76(9) . .
C10 N1 C2 N2 11.32(10) . .
C12 N1 C2 C3 22.08(13) . .
C10 N1 C2 C3 -109.36(9) . .
C12 N1 C2 C1 -92.21(10) . .
C10 N1 C2 C1 136.36(9) . .
O1 C1 C2 N2 56.01(14) . .
C4 C1 C2 N2 -123.69(10) . .
O1 C1 C2 N1 -61.96(13) . .
C4 C1 C2 N1 118.33(9) . .
O1 C1 C2 C3 176.44(10) . .
C4 C1 C2 C3 -3.27(10) . .
N2 C2 C3 O2 -54.14(14) . .
N1 C2 C3 O2 63.74(14) . .
C1 C2 C3 O2 -178.89(10) . .
N2 C2 C3 C9 127.44(9) . .
N1 C2 C3 C9 -114.68(10) . .
C1 C2 C3 C9 2.69(10) . .
O1 C1 C4 C8 3.85(18) . .
C2 C1 C4 C8 -176.45(10) . .
O1 C1 C4 C9 -176.91(10) . .
C2 C1 C4 C9 2.79(12) . .
C9 C5 C6 C7 -0.06(16) . .
C5 C6 C7 C8 -0.98(17) . .
C6 C7 C8 C4 0.70(16) . .
C9 C4 C8 C7 0.60(16) . .
C1 C4 C8 C7 179.77(10) . .
C6 C5 C9 C4 1.36(16) . .
C6 C5 C9 C3 -178.58(10) . .
C8 C4 C9 C5 -1.66(16) . .
C1 C4 C9 C5 179.03(9) . .
C8 C4 C9 C3 178.29(10) . .
C1 C4 C9 C3 -1.02(12) . .
O2 C3 C9 C5 0.39(18) . .
C2 C3 C9 C5 178.78(10) . .
O2 C3 C9 C4 -179.55(10) . .
C2 C3 C9 C4 -1.16(12) . .
C12 N1 C10 C11 -165.78(9) . .
C2 N1 C10 C11 -34.19(10) . .
C2 N2 C11 C10 -37.97(10) . .
C14 N2 C11 C10 -169.24(9) . .
N1 C10 C11 N2 43.56(10) . .
C10 N1 C12 C13 -71.52(13) . .
C2 N1 C12 C13 161.38(10) . .
C2 N2 C14 C15 166.31(10) . .
C11 N2 C14 C15 -66.89(14) . .
C26 N3 C17 N3 -163.65(7) . 8_575
C25 N3 C17 N3 -34.51(14) . 8_575
C26 N3 C17 C16 77.28(13) . .
C25 N3 C17 C16 -153.58(10) . .
C26 N3 C17 C18 -38.46(14) . .
C25 N3 C17 C18 90.68(12) . .
O3 C16 C17 N3 -57.34(8) . 8_575
C24 C16 C17 N3 122.66(8) . 8_575
O3 C16 C17 N3 57.34(8) . .
C24 C16 C17 N3 -122.66(8) . .
O3 C16 C17 C18 180.000(0) . .
C24 C16 C17 C18 0.000(0) . .
N3 C17 C18 O4 59.69(9) 8_575 .
N3 C17 C18 O4 -59.69(9) . .
C16 C17 C18 O4 180.000(0) . .
N3 C17 C18 C19 -120.31(9) 8_575 .
N3 C17 C18 C19 120.31(9) . .
C16 C17 C18 C19 0.000(0) . .
O4 C18 C19 C20 0.000(1) . .
C17 C18 C19 C20 180.000(0) . .
O4 C18 C19 C24 180.000(0) . .
C17 C18 C19 C24 0.000(0) . .
C24 C19 C20 C21 0.000(0) . .
C18 C19 C20 C21 180.000(0) . .
C19 C20 C21 C22 0.000(1) . .
C20 C21 C22 C23 0.000(1) . .
C21 C22 C23 C24 0.000(1) . .
C22 C23 C24 C19 0.000(0) . .
C22 C23 C24 C16 180.000(0) . .
C20 C19 C24 C23 0.000(0) . .
C18 C19 C24 C23 180.000(0) . .
C20 C19 C24 C16 180.000(0) . .
C18 C19 C24 C16 0.000(0) . .
O3 C16 C24 C23 0.000(1) . .
C17 C16 C24 C23 180.000(0) . .
O3 C16 C24 C19 180.000(0) . .
C17 C16 C24 C19 0.000(0) . .
C17 N3 C25 C25 21.23(9) . 8_575
C26 N3 C25 C25 150.34(7) . 8_575
C17 N3 C26 C27 -164.00(11) . .
C25 N3 C26 C27 71.02(13) . .
