#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:34:59 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570537.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_1570537
loop_
_publ_author_name
'Hasebe, Shodai'
'Hagiwara, Yuki'
'Ueno, Takashi'
'Asahi, Toru'
'Koshima, Hideko'
_publ_section_title
;
 Negative to positive axial thermal expansion switching of an organic
 crystal: contribution to multistep photoactuation.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1088
_journal_page_last               1097
_journal_paper_doi               10.1039/d3sc04796b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C21 H26 N2 O3'
_chemical_formula_sum            'C21 H26 N2 O3'
_chemical_formula_weight         354.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-08-31 deposited with the CCDC.	2023-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                101.248(7)
_cell_angle_beta                 92.177(6)
_cell_angle_gamma                101.546(7)
_cell_formula_units_Z            2
_cell_length_a                   6.0419(6)
_cell_length_b                   10.3191(11)
_cell_length_c                   16.7479(18)
_cell_measurement_reflns_used    7890
_cell_measurement_temperature    288.35
_cell_measurement_theta_max      68
_cell_measurement_theta_min      4
_cell_volume                     1000.17(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      288.35
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  RAPID
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11123
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_min         4.470
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR(Rigaku,1995)
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3575
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0745
_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)+(0.0722P)²+0.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2058
_reflns_number_total             3575
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04796b3.cif
_cod_data_source_block           15point2degC
_cod_depositor_comments
'Adding full bibliography for 1570536--1570543.cif.'
_cod_original_cell_volume        1000.17(18)
_cod_database_code               1570537
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
C00I \\sim C2 \\sim C00R \\sim C1: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C00Q \\sim C00I \\sim C00P \\sim C00O: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C00I, C2, C00R, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00I, C00P, C00O, C00Q
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=
 Sof(C00R)=Sof(H00Y)=Sof(H)=Sof(HA)=1-FVAR(1)
 Sof(C00O)=Sof(H00P)=Sof(H00Q)=Sof(H00R)=Sof(C00P)=Sof(H00S)=Sof(H00T)=
 Sof(H00U)=Sof(C00Q)=Sof(H00V)=Sof(H00W)=Sof(H00X)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00A(H00A), C00B(H00B), C00F(H00F), C00G(H00G), C00J(H00J),
 C00K(H00K)
5.b Idealised Me refined as rotating group:
 C00L(H00C,H00D,H00E), C00M(H00H,H00I,H00L), C00N(H00M,H00N,H00O), C00O(H00P,
 H00Q,H00R), C00P(H00S,H00T,H00U), C00Q(H00V,H00W,H00X), C1(H1A,H1B,H1C),
 C2(H2A,H2B,H2C), C00R(H00Y,H,HA)
5.c Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.3512(4) 0.39759(18) 0.31623(12) 0.0745(6) Uani 1 1 d . . . . .
H001 H 0.2742 0.4416 0.3451 0.112 Uiso 1 1 calc R U . . .
N002 N 0.1890(4) 0.6058(2) 0.38112(14) 0.0660(6) Uani 1 1 d . . . . .
N003 N 0.1541(6) 0.9872(3) 0.60144(16) 0.0829(8) Uani 1 1 d . . . . .
O004 O 0.3561(5) 1.0294(3) 0.59793(16) 0.1148(9) Uani 1 1 d . . . . .
O005 O 0.0381(5) 1.0450(2) 0.64803(15) 0.1144(9) Uani 1 1 d . . . . .
C006 C 0.4431(5) 0.6092(3) 0.27434(15) 0.0587(7) Uani 1 1 d . . . . .
C007 C 0.4611(5) 0.4737(3) 0.26645(16) 0.0588(7) Uani 1 1 d . . . . .
C008 C 0.3061(5) 0.6699(3) 0.33342(16) 0.0640(7) Uani 1 1 d . . . . .
H008 H 0.3027 0.7606 0.3370 0.077 Uiso 1 1 calc R U . . .
C009 C 0.6912(5) 0.6361(3) 0.16601(16) 0.0592(7) Uani 1 1 d . . . . .
C00A C 0.1693(5) 0.7988(3) 0.48978(16) 0.0643(8) Uani 1 1 d . . . . .
H00A H 0.3179 0.8404 0.4845 0.077 Uiso 1 1 calc R U . . .
C00B C 0.5602(5) 0.6871(3) 0.22407(16) 0.0616(7) Uani 1 1 d . . . . .
H00B H 0.5490 0.7770 0.2301 0.074 Uiso 1 1 calc R U . . .
C00C C 0.0696(5) 0.6757(3) 0.44010(16) 0.0612(7) Uani 1 1 d . . . . .
C00D C 0.0432(5) 0.8583(3) 0.54731(16) 0.0638(8) Uani 1 1 d . . . . .
C00E C 0.5953(5) 0.4169(3) 0.20910(16) 0.0588(7) Uani 1 1 d . . . . .
C00F C 0.7045(5) 0.5003(3) 0.16077(15) 0.0613(7) Uani 1 1 d . . . . .
H00F H 0.7933 0.4638 0.1219 0.074 Uiso 1 1 calc R U . . .
C00G C -0.1522(5) 0.6158(3) 0.44991(17) 0.0698(8) Uani 1 1 d . . . . .
H00G H -0.2189 0.5321 0.4175 0.084 Uiso 1 1 calc R U . . .
C00H C 0.6206(5) 0.2695(3) 0.20004(17) 0.0659(8) Uani 1 1 d . . . . .
C00I C 0.8189(5) 0.7186(3) 0.10957(17) 0.0656(8) Uani 1 1 d . U . . .
C00J C -0.1772(6) 0.8024(3) 0.55684(18) 0.0715(8) Uani 1 1 d . . . . .
H00J H -0.2589 0.8460 0.5955 0.086 Uiso 1 1 calc R U . . .
C00K C -0.2738(5) 0.6792(3) 0.50718(19) 0.0766(9) Uani 1 1 d . . . . .
H00K H -0.4229 0.6387 0.5125 0.092 Uiso 1 1 calc R U . . .
C00L C 0.3888(5) 0.1726(3) 0.1780(2) 0.0873(10) Uani 1 1 d . . . . .
H00C H 0.2905 0.1918 0.2205 0.131 Uiso 1 1 calc R U . . .
H00D H 0.4073 0.0811 0.1724 0.131 Uiso 1 1 calc R U . . .
H00E H 0.3236 0.1843 0.1274 0.131 Uiso 1 1 calc R U . . .
C00M C 0.7277(5) 0.2490(3) 0.28001(19) 0.0875(10) Uani 1 1 d . . . . .
H00H H 0.8728 0.3096 0.2936 0.131 Uiso 1 1 calc R U . . .
H00I H 0.7465 0.1574 0.2733 0.131 Uiso 1 1 calc R U . . .
H00L H 0.6307 0.2671 0.3231 0.131 Uiso 1 1 calc R U . . .
C00N C 0.7751(6) 0.2323(3) 0.1328(2) 0.0946(11) Uani 1 1 d . . . . .
H00M H 0.7101 0.2410 0.0814 0.142 Uiso 1 1 calc R U . . .
H00N H 0.7909 0.1408 0.1296 0.142 Uiso 1 1 calc R U . . .
H00O H 0.9215 0.2920 0.1452 0.142 Uiso 1 1 calc R U . . .
C00O C 0.7713(9) 0.8596(4) 0.1208(3) 0.1043(19) Uani 0.811(5) 1 d . U P A 1
H00P H 0.6118 0.8534 0.1105 0.156 Uiso 0.811(5) 1 calc R U P A 1
H00Q H 0.8527 0.9069 0.0833 0.156 Uiso 0.811(5) 1 calc R U P A 1
H00R H 0.8193 0.9078 0.1757 0.156 Uiso 0.811(5) 1 calc R U P A 1
C00P C 0.7485(9) 0.6472(4) 0.0203(2) 0.0983(17) Uani 0.811(5) 1 d . U P A 1
H00S H 0.7788 0.5578 0.0114 0.148 Uiso 0.811(5) 1 calc R U P A 1
H00T H 0.8331 0.6976 -0.0151 0.148 Uiso 0.811(5) 1 calc R U P A 1
H00U H 0.5895 0.6413 0.0088 0.148 Uiso 0.811(5) 1 calc R U P A 1
C00Q C 1.0724(7) 0.7311(6) 0.1259(3) 0.1075(18) Uani 0.811(5) 1 d . U P A 1
H00V H 1.1192 0.7783 0.1812 0.161 Uiso 0.811(5) 1 calc R U P A 1
H00W H 1.1524 0.7803 0.0890 0.161 Uiso 0.811(5) 1 calc R U P A 1
H00X H 1.1057 0.6425 0.1180 0.161 Uiso 0.811(5) 1 calc R U P A 1
C1 C 0.967(4) 0.646(2) 0.0541(14) 0.103(6) Uani 0.189(5) 1 d . U P A 2
H1A H 1.0679 0.6115 0.0863 0.155 Uiso 0.189(5) 1 calc R U P A 2
H1B H 1.0540 0.7074 0.0252 0.155 Uiso 0.189(5) 1 calc R U P A 2
H1C H 0.8736 0.5720 0.0157 0.155 Uiso 0.189(5) 1 calc R U P A 2
C2 C 0.646(3) 0.773(2) 0.0614(12) 0.089(5) Uani 0.189(5) 1 d . U P A 2
H2A H 0.5381 0.6986 0.0291 0.134 Uiso 0.189(5) 1 calc R U P A 2
H2B H 0.7251 0.8268 0.0263 0.134 Uiso 0.189(5) 1 calc R U P A 2
H2C H 0.5692 0.8278 0.0990 0.134 Uiso 0.189(5) 1 calc R U P A 2
C00R C 0.988(3) 0.8501(18) 0.1658(11) 0.085(5) Uani 0.189(5) 1 d . U P A 2
H00Y H 0.9003 0.9052 0.1982 0.127 Uiso 0.189(5) 1 calc R U P A 2
H H 1.0746 0.9015 0.1313 0.127 Uiso 0.189(5) 1 calc R U P A 2
HA H 1.0885 0.8210 0.2010 0.127 Uiso 0.189(5) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C007 O001 H001 109.5 . . ?
C008 N002 C00C 119.6(2) . . ?
O004 N003 C00D 118.6(3) . . ?
O005 N003 O004 123.7(3) . . ?
O005 N003 C00D 117.7(3) . . ?
C007 C006 C008 121.6(2) . . ?
C00B C006 C007 119.3(2) . . ?
C00B C006 C008 119.1(2) . . ?
O001 C007 C006 119.8(2) . . ?
O001 C007 C00E 119.4(2) . . ?
C00E C007 C006 120.8(2) . . ?
N002 C008 C006 123.6(3) . . ?
N002 C008 H008 118.2 . . ?
C006 C008 H008 118.2 . . ?
C00B C009 C00F 116.1(2) . . ?
C00B C009 C00I 123.5(2) . . ?
C00F C009 C00I 120.4(2) . . ?
C00C C00A H00A 120.8 . . ?
C00D C00A H00A 120.8 . . ?
C00D C00A C00C 118.4(3) . . ?
C006 C00B H00B 118.8 . . ?
C009 C00B C006 122.4(2) . . ?
C009 C00B H00B 118.8 . . ?
C00A C00C N002 122.0(3) . . ?
C00A C00C C00G 119.4(3) . . ?
C00G C00C N002 118.5(3) . . ?
C00A C00D N003 117.7(3) . . ?
C00J C00D N003 119.1(3) . . ?
C00J C00D C00A 123.2(3) . . ?
C007 C00E C00H 121.8(2) . . ?
C00F C00E C007 116.5(2) . . ?
C00F C00E C00H 121.7(2) . . ?
C009 C00F H00F 117.5 . . ?
C00E C00F C009 124.9(3) . . ?
C00E C00F H00F 117.5 . . ?
C00C C00G H00G 119.7 . . ?
C00K C00G C00C 120.5(3) . . ?
C00K C00G H00G 119.7 . . ?
C00L C00H C00E 110.4(2) . . ?
C00L C00H C00M 109.6(2) . . ?
C00M C00H C00E 110.0(2) . . ?
C00N C00H C00E 111.4(2) . . ?
C00N C00H C00L 107.9(3) . . ?
C00N C00H C00M 107.3(2) . . ?
C009 C00I C00P 109.6(3) . . ?
C009 C00I C2 108.6(6) . . ?
C009 C00I C00R 108.2(6) . . ?
C00O C00I C009 112.5(3) . . ?
C00O C00I C00P 107.8(3) . . ?
C00O C00I C00Q 108.5(3) . . ?
C00Q C00I C009 109.6(3) . . ?
C00Q C00I C00P 108.8(3) . . ?
C1 C00I C009 114.8(7) . . ?
C1 C00I C2 112.4(12) . . ?
C1 C00I C00R 106.1(12) . . ?
C2 C00I C00R 106.5(11) . . ?
C00D C00J H00J 121.1 . . ?
C00D C00J C00K 117.7(3) . . ?
C00K C00J H00J 121.1 . . ?
C00G C00K C00J 120.8(3) . . ?
C00G C00K H00K 119.6 . . ?
C00J C00K H00K 119.6 . . ?
C00H C00L H00C 109.5 . . ?
C00H C00L H00D 109.5 . . ?
C00H C00L H00E 109.5 . . ?
H00C C00L H00D 109.5 . . ?
H00C C00L H00E 109.5 . . ?
H00D C00L H00E 109.5 . . ?
C00H C00M H00H 109.5 . . ?
C00H C00M H00I 109.5 . . ?
C00H C00M H00L 109.5 . . ?
H00H C00M H00I 109.5 . . ?
H00H C00M H00L 109.5 . . ?
H00I C00M H00L 109.5 . . ?
C00H C00N H00M 109.5 . . ?
C00H C00N H00N 109.5 . . ?
C00H C00N H00O 109.5 . . ?
H00M C00N H00N 109.5 . . ?
H00M C00N H00O 109.5 . . ?
H00N C00N H00O 109.5 . . ?
C00I C00O H00P 109.5 . . ?
C00I C00O H00Q 109.5 . . ?
C00I C00O H00R 109.5 . . ?
H00P C00O H00Q 109.5 . . ?
H00P C00O H00R 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
C00I C00P H00S 109.5 . . ?
C00I C00P H00T 109.5 . . ?
C00I C00P H00U 109.5 . . ?
H00S C00P H00T 109.5 . . ?
H00S C00P H00U 109.5 . . ?
H00T C00P H00U 109.5 . . ?
C00I C00Q H00V 109.5 . . ?
C00I C00Q H00W 109.5 . . ?
C00I C00Q H00X 109.5 . . ?
H00V C00Q H00W 109.5 . . ?
H00V C00Q H00X 109.5 . . ?
H00W C00Q H00X 109.5 . . ?
C00I C1 H1A 109.5 . . ?
C00I C1 H1B 109.5 . . ?
C00I C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00I C2 H2A 109.5 . . ?
C00I C2 H2B 109.5 . . ?
C00I C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C00I C00R H00Y 109.5 . . ?
C00I C00R H 109.5 . . ?
C00I C00R HA 109.5 . . ?
H00Y C00R H 109.5 . . ?
H00Y C00R HA 109.5 . . ?
H C00R HA 109.5 . . ?
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
O001 H001 0.8200 . ?
O001 C007 1.357(3) . ?
N002 C008 1.280(3) . ?
N002 C00C 1.415(3) . ?
N003 O004 1.218(3) . ?
N003 O005 1.218(3) . ?
N003 C00D 1.472(4) . ?
C006 C007 1.406(3) . ?
C006 C008 1.444(3) . ?
C006 C00B 1.392(3) . ?
C007 C00E 1.398(3) . ?
C008 H008 0.9300 . ?
C009 C00B 1.369(3) . ?
C009 C00F 1.405(3) . ?
C009 C00I 1.523(3) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.383(4) . ?
C00A C00D 1.378(4) . ?
C00B H00B 0.9300 . ?
C00C C00G 1.389(4) . ?
C00D C00J 1.370(4) . ?
C00E C00F 1.385(3) . ?
C00E C00H 1.537(3) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00K 1.375(4) . ?
C00H C00L 1.534(4) . ?
C00H C00M 1.535(4) . ?
C00H C00N 1.530(4) . ?
C00I C00O 1.516(4) . ?
C00I C00P 1.535(5) . ?
C00I C00Q 1.521(5) . ?
C00I C1 1.513(18) . ?
C00I C2 1.549(18) . ?
C00I C00R 1.625(17) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.379(4) . ?
C00K H00K 0.9300 . ?
C00L H00C 0.9600 . ?
C00L H00D 0.9600 . ?
C00L H00E 0.9600 . ?
C00M H00H 0.9600 . ?
C00M H00I 0.9600 . ?
C00M H00L 0.9600 . ?
C00N H00M 0.9600 . ?
C00N H00N 0.9600 . ?
C00N H00O 0.9600 . ?
C00O H00P 0.9600 . ?
C00O H00Q 0.9600 . ?
C00O H00R 0.9600 . ?
C00P H00S 0.9600 . ?
C00P H00T 0.9600 . ?
C00P H00U 0.9600 . ?
C00Q H00V 0.9600 . ?
C00Q H00W 0.9600 . ?
C00Q H00X 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C00R H00Y 0.9600 . ?
C00R H 0.9600 . ?
C00R HA 0.9600 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C007 C00E C00F -179.4(2) . . . . ?
O001 C007 C00E C00H 0.6(4) . . . . ?
N002 C00C C00G C00K 179.2(2) . . . . ?
N003 C00D C00J C00K -177.7(2) . . . . ?
O004 N003 C00D C00A -6.2(4) . . . . ?
O004 N003 C00D C00J 172.9(3) . . . . ?
O005 N003 C00D C00A 174.5(3) . . . . ?
O005 N003 C00D C00J -6.4(4) . . . . ?
C006 C007 C00E C00F -0.9(4) . . . . ?
C006 C007 C00E C00H 179.1(2) . . . . ?
C007 C006 C008 N002 -1.4(4) . . . . ?
C007 C006 C00B C009 0.8(4) . . . . ?
C007 C00E C00F C009 0.6(4) . . . . ?
C007 C00E C00H C00L 59.7(3) . . . . ?
C007 C00E C00H C00M -61.4(4) . . . . ?
C007 C00E C00H C00N 179.7(3) . . . . ?
C008 N002 C00C C00A -46.9(4) . . . . ?
C008 N002 C00C C00G 135.4(3) . . . . ?
C008 C006 C007 O001 -1.2(4) . . . . ?
C008 C006 C007 C00E -179.8(2) . . . . ?
C008 C006 C00B C009 -179.2(2) . . . . ?
C00A C00C C00G C00K 1.4(4) . . . . ?
C00A C00D C00J C00K 1.4(4) . . . . ?
C00B C006 C007 O001 178.7(2) . . . . ?
C00B C006 C007 C00E 0.2(4) . . . . ?
C00B C006 C008 N002 178.6(3) . . . . ?
C00B C009 C00F C00E 0.3(4) . . . . ?
C00B C009 C00I C00O -4.1(4) . . . . ?
C00B C009 C00I C00P -124.0(3) . . . . ?
C00B C009 C00I C00Q 116.7(4) . . . . ?
C00B C009 C00I C1 175.7(12) . . . . ?
C00B C009 C00I C2 -57.6(10) . . . . ?
C00B C009 C00I C00R 57.5(9) . . . . ?
C00C N002 C008 C006 176.6(2) . . . . ?
C00C C00A C00D N003 178.1(2) . . . . ?
C00C C00A C00D C00J -1.0(4) . . . . ?
C00C C00G C00K C00J -1.0(4) . . . . ?
C00D C00A C00C N002 -178.1(2) . . . . ?
C00D C00A C00C C00G -0.4(4) . . . . ?
C00D C00J C00K C00G -0.3(4) . . . . ?
C00F C009 C00B C006 -1.1(4) . . . . ?
C00F C009 C00I C00O 176.3(3) . . . . ?
C00F C009 C00I C00P 56.3(4) . . . . ?
C00F C009 C00I C00Q -62.9(4) . . . . ?
C00F C009 C00I C1 -3.9(13) . . . . ?
C00F C009 C00I C2 122.7(10) . . . . ?
C00F C009 C00I C00R -122.1(8) . . . . ?
C00F C00E C00H C00L -120.3(3) . . . . ?
C00F C00E C00H C00M 118.6(3) . . . . ?
C00F C00E C00H C00N -0.3(4) . . . . ?
C00H C00E C00F C009 -179.4(2) . . . . ?
C00I C009 C00B C006 179.3(3) . . . . ?
C00I C009 C00F C00E 180.0(3) . . . . ?
