#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:34:59 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570541.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_1570541
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                101.035(7)
_cell_angle_beta                 92.153(6)
_cell_angle_gamma                101.338(7)
_cell_formula_units_Z            2
_cell_length_a                   6.0445(9)
_cell_length_b                   10.3300(14)
_cell_length_c                   16.853(2)
_cell_measurement_reflns_used    7085
_cell_measurement_temperature    321.95
_cell_measurement_theta_max      68
_cell_measurement_theta_min      4
_cell_volume                     1009.6(2)
_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      321.95
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.978
_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  0.0685
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.978
_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            11179
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.182
_diffrn_reflns_theta_min         4.458
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6498
_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    1.166
_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         0.154
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3600
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0861
_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)+(0.1094P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1754
_reflns_number_total             3600
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04796b3.cif
_cod_data_source_block           48point8degC
_cod_depositor_comments
'Adding full bibliography for 1570536--1570543.cif.'
_cod_original_cell_volume        1009.6(3)
_cod_database_code               1570541
_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 C1 \\sim C2 \\sim C00R: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C00I \\sim C00O \\sim C00P \\sim C00Q: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C00I, C1, C2, C00R
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00I, C00O, C00P, 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(H00Z)=Sof(H)=Sof(HA)=1-FVAR(1)
 Sof(C00O)=Sof(H00Q)=Sof(H00R)=Sof(H00S)=Sof(C00P)=Sof(H00T)=Sof(H00U)=
 Sof(H00V)=Sof(C00Q)=Sof(H00W)=Sof(H00X)=Sof(H00Y)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00J),
 C00K(H00K)
5.b Idealised Me refined as rotating group:
 C00L(H00A,H00D,H00G), C00M(H00I,H00L,H00M), C00N(H00N,H00O,H00P), C00O(H00Q,
 H00R,H00S), C00P(H00T,H00U,H00V), C00Q(H00W,H00X,H00Y), C1(H1A,H1B,H1C),
 C2(H2A,H2B,H2C), C00R(H00Z,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 0.3541(4) 0.3995(2) 0.31677(13) 0.0897(7) Uani 1 1 d . . . . .
H001 H 0.2762 0.4431 0.3452 0.134 Uiso 1 1 calc R U . . .
N002 N 0.1907(4) 0.6072(2) 0.38150(16) 0.0801(8) Uani 1 1 d . . . . .
N3 N 0.1547(7) 0.9857(3) 0.60096(19) 0.0986(10) Uani 1 1 d . . . . .
O8 O 0.3559(6) 1.0277(3) 0.59727(17) 0.1360(12) Uani 1 1 d . . . . .
C005 C 0.4437(5) 0.6101(3) 0.27465(17) 0.0706(8) Uani 1 1 d . . . . .
C006 C 0.4628(5) 0.4754(3) 0.26682(18) 0.0710(8) Uani 1 1 d . . . . .
O007 O 0.0395(5) 1.0433(3) 0.64707(18) 0.1348(11) Uani 1 1 d . . . . .
C008 C 0.5963(5) 0.4185(3) 0.20962(18) 0.0704(8) Uani 1 1 d . . . . .
C009 C 0.6892(5) 0.6375(3) 0.16625(18) 0.0730(9) Uani 1 1 d . . . . .
C00A C 0.0712(6) 0.6764(3) 0.44016(19) 0.0735(9) Uani 1 1 d . . . . .
C00B C 0.3064(5) 0.6708(3) 0.33367(19) 0.0783(9) Uani 1 1 d . . . . .
H00B H 0.3022 0.7612 0.3370 0.094 Uiso 1 1 calc R U . . .
C00C C 0.1713(5) 0.7988(3) 0.48938(19) 0.0766(9) Uani 1 1 d . . . . .
H00C H 0.3195 0.8403 0.4839 0.092 Uiso 1 1 calc R U . . .
C00D C 0.0446(7) 0.8575(3) 0.54681(19) 0.0778(9) Uani 1 1 d . . . . .
C00E C 0.5587(5) 0.6881(3) 0.22442(19) 0.0753(9) Uani 1 1 d . . . . .
H00E H 0.5467 0.7778 0.2305 0.090 Uiso 1 1 calc R U . . .
C00F C 0.7036(5) 0.5026(3) 0.16124(17) 0.0744(9) Uani 1 1 d . . . . .
H00F H 0.7920 0.4664 0.1224 0.089 Uiso 1 1 calc R U . . .
C00G C 0.6227(6) 0.2720(3) 0.2009(2) 0.0795(9) Uani 1 1 d . . . . .
C00H C -0.1488(6) 0.6174(3) 0.4504(2) 0.0847(10) Uani 1 1 d . . . . .
H00H H -0.2148 0.5341 0.4181 0.102 Uiso 1 1 calc R U . . .
C00I C 0.8149(6) 0.7203(3) 0.11022(19) 0.0805(9) Uani 1 1 d . U . . .
C00J C -0.1749(7) 0.8015(4) 0.5566(2) 0.0869(10) Uani 1 1 d . . . . .
H00J H -0.2563 0.8445 0.5954 0.104 Uiso 1 1 calc R U . . .
C00K C -0.2714(6) 0.6790(4) 0.5069(2) 0.0916(10) Uani 1 1 d . . . . .
H00K H -0.4203 0.6383 0.5120 0.110 Uiso 1 1 calc R U . . .
C00L C 0.3915(6) 0.1752(3) 0.1797(2) 0.1061(12) Uani 1 1 d . . . . .
H00A H 0.2946 0.1934 0.2225 0.159 Uiso 1 1 calc R U . . .
H00D H 0.4110 0.0839 0.1734 0.159 Uiso 1 1 calc R U . . .
H00G H 0.3243 0.1879 0.1300 0.159 Uiso 1 1 calc R U . . .
C00M C 0.7309(6) 0.2517(3) 0.2804(2) 0.1052(12) Uani 1 1 d . . . . .
H00I H 0.8753 0.3123 0.2936 0.158 Uiso 1 1 calc R U . . .
H00L H 0.7508 0.1604 0.2740 0.158 Uiso 1 1 calc R U . . .
H00M H 0.6341 0.2696 0.3233 0.158 Uiso 1 1 calc R U . . .
C00N C 0.7781(6) 0.2352(3) 0.1339(2) 0.1118(13) Uani 1 1 d . . . . .
H00N H 0.7135 0.2445 0.0829 0.168 Uiso 1 1 calc R U . . .
H00O H 0.7937 0.1436 0.1306 0.168 Uiso 1 1 calc R U . . .
H00P H 0.9241 0.2943 0.1463 0.168 Uiso 1 1 calc R U . . .
C00O C 0.7670(12) 0.8609(6) 0.1218(4) 0.130(3) Uani 0.755(6) 1 d . U P A 1
H00Q H 0.8117 0.9075 0.1767 0.195 Uiso 0.755(6) 1 calc R U P A 1
H00R H 0.6080 0.8550 0.1105 0.195 Uiso 0.755(6) 1 calc R U P A 1
H00S H 0.8507 0.9093 0.0855 0.195 Uiso 0.755(6) 1 calc R U P A 1
C00P C 0.7427(12) 0.6493(6) 0.0218(3) 0.118(2) Uani 0.755(6) 1 d . U P A 1
H00T H 0.8268 0.6993 -0.0137 0.177 Uiso 0.755(6) 1 calc R U P A 1
H00U H 0.5839 0.6444 0.0108 0.177 Uiso 0.755(6) 1 calc R U P A 1
H00V H 0.7722 0.5599 0.0129 0.177 Uiso 0.755(6) 1 calc R U P A 1
C00Q C 1.0679(9) 0.7329(7) 0.1260(5) 0.133(3) Uani 0.755(6) 1 d . U P A 1
H00W H 1.1022 0.6446 0.1177 0.200 Uiso 0.755(6) 1 calc R U P A 1
H00X H 1.1147 0.7792 0.1808 0.200 Uiso 0.755(6) 1 calc R U P A 1
H00Y H 1.1469 0.7828 0.0893 0.200 Uiso 0.755(6) 1 calc R U P A 1
C1 C 0.645(3) 0.777(2) 0.0633(12) 0.110(5) Uani 0.245(6) 1 d . U P A 2
H1A H 0.5657 0.8295 0.1010 0.166 Uiso 0.245(6) 1 calc R U P A 2
H1B H 0.5382 0.7036 0.0300 0.166 Uiso 0.245(6) 1 calc R U P A 2
H1C H 0.7245 0.8326 0.0297 0.166 Uiso 0.245(6) 1 calc R U P A 2
C2 C 0.987(3) 0.8511(16) 0.1662(9) 0.102(5) Uani 0.245(6) 1 d . U P A 2
H2A H 1.0863 0.8209 0.2013 0.152 Uiso 0.245(6) 1 calc R U P A 2
H2B H 0.9010 0.9072 0.1984 0.152 Uiso 0.245(6) 1 calc R U P A 2
H2C H 1.0753 0.9017 0.1319 0.152 Uiso 0.245(6) 1 calc R U P A 2
C00R C 0.961(4) 0.6479(18) 0.0546(13) 0.125(6) Uani 0.245(6) 1 d . U P A 2
H00Z H 1.0128 0.7005 0.0152 0.187 Uiso 0.245(6) 1 calc R U P A 2
H H 0.8739 0.5616 0.0274 0.187 Uiso 0.245(6) 1 calc R U P A 2
HA H 1.0884 0.6354 0.0857 0.187 Uiso 0.245(6) 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
C006 O001 H001 109.5 . . ?
C00B N002 C00A 119.9(3) . . ?
O8 N3 C00D 118.4(4) . . ?
O007 N3 O8 123.5(4) . . ?
O007 N3 C00D 118.1(4) . . ?
C006 C005 C00B 121.8(3) . . ?
C00E C005 C006 119.4(3) . . ?
C00E C005 C00B 118.9(3) . . ?
O001 C006 C005 119.6(3) . . ?
O001 C006 C008 119.4(3) . . ?
C008 C006 C005 121.0(3) . . ?
C006 C008 C00G 121.9(3) . . ?
C00F C008 C006 116.1(3) . . ?
C00F C008 C00G 122.0(3) . . ?
C00E C009 C00F 115.9(3) . . ?
C00E C009 C00I 123.4(3) . . ?
C00F C009 C00I 120.7(3) . . ?
C00C C00A N002 121.7(3) . . ?
C00H C00A N002 118.8(3) . . ?
C00H C00A C00C 119.4(3) . . ?
N002 C00B C005 123.8(3) . . ?
N002 C00B H00B 118.1 . . ?
C005 C00B H00B 118.1 . . ?
C00A C00C H00C 121.0 . . ?
C00D C00C C00A 118.0(3) . . ?
C00D C00C H00C 121.0 . . ?
C00C C00D N3 117.8(4) . . ?
C00J C00D N3 118.9(4) . . ?
C00J C00D C00C 123.3(3) . . ?
C005 C00E H00E 118.8 . . ?
C009 C00E C005 122.4(3) . . ?
C009 C00E H00E 118.8 . . ?
C008 C00F C009 125.2(3) . . ?
C008 C00F H00F 117.4 . . ?
C009 C00F H00F 117.4 . . ?
C008 C00G C00L 110.4(3) . . ?
C008 C00G C00M 109.9(3) . . ?
C008 C00G C00N 111.4(3) . . ?
C00L C00G C00M 109.6(3) . . ?
C00N C00G C00L 108.3(3) . . ?
C00N C00G C00M 107.2(3) . . ?
C00A C00H H00H 119.3 . . ?
C00K C00H C00A 121.3(3) . . ?
C00K C00H H00H 119.3 . . ?
C009 C00I C00P 109.3(3) . . ?
C009 C00I C1 109.2(6) . . ?
C009 C00I C2 108.2(5) . . ?
C00O C00I C009 112.6(3) . . ?
C00O C00I C00P 108.0(4) . . ?
C00O C00I C00Q 108.2(4) . . ?
C00Q C00I C009 109.6(3) . . ?
C00Q C00I C00P 109.1(4) . . ?
C1 C00I C2 106.3(10) . . ?
C00R C00I C009 114.7(7) . . ?
C00R C00I C1 112.1(12) . . ?
C00R C00I C2 105.9(11) . . ?
C00D C00J H00J 121.2 . . ?
C00D C00J C00K 117.7(3) . . ?
C00K C00J H00J 121.2 . . ?
C00H C00K C00J 120.3(3) . . ?
C00H C00K H00K 119.9 . . ?
C00J C00K H00K 119.9 . . ?
C00G C00L H00A 109.5 . . ?
C00G C00L H00D 109.5 . . ?
C00G C00L H00G 109.5 . . ?
H00A C00L H00D 109.5 . . ?
H00A C00L H00G 109.5 . . ?
H00D C00L H00G 109.5 . . ?
C00G C00M H00I 109.5 . . ?
C00G C00M H00L 109.5 . . ?
C00G C00M H00M 109.5 . . ?
H00I C00M H00L 109.5 . . ?
H00I C00M H00M 109.5 . . ?
H00L C00M H00M 109.5 . . ?
C00G C00N H00N 109.5 . . ?
C00G C00N H00O 109.5 . . ?
C00G C00N H00P 109.5 . . ?
H00N C00N H00O 109.5 . . ?
H00N C00N H00P 109.5 . . ?
H00O C00N H00P 109.5 . . ?
C00I C00O H00Q 109.5 . . ?
C00I C00O H00R 109.5 . . ?
C00I C00O H00S 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
H00Q C00O H00S 109.5 . . ?
H00R C00O H00S 109.5 . . ?
C00I C00P H00T 109.5 . . ?
C00I C00P H00U 109.5 . . ?
C00I C00P H00V 109.5 . . ?
H00T C00P H00U 109.5 . . ?
H00T C00P H00V 109.5 . . ?
H00U C00P H00V 109.5 . . ?
C00I C00Q H00W 109.5 . . ?
C00I C00Q H00X 109.5 . . ?
C00I C00Q H00Y 109.5 . . ?
H00W C00Q H00X 109.5 . . ?
H00W C00Q H00Y 109.5 . . ?
H00X C00Q H00Y 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 H00Z 109.5 . . ?
C00I C00R H 109.5 . . ?
C00I C00R HA 109.5 . . ?
H00Z C00R H 109.5 . . ?
H00Z 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 C006 1.359(3) . ?
N002 C00A 1.413(4) . ?
N002 C00B 1.279(3) . ?
N3 O8 1.216(4) . ?
N3 O007 1.212(3) . ?
N3 C00D 1.474(4) . ?
C005 C006 1.400(4) . ?
C005 C00B 1.449(4) . ?
C005 C00E 1.390(4) . ?
C006 C008 1.398(4) . ?
C008 C00F 1.389(4) . ?
C008 C00G 1.533(4) . ?
C009 C00E 1.371(4) . ?
C009 C00F 1.400(4) . ?
C009 C00I 1.519(4) . ?
C00A C00C 1.384(4) . ?
C00A C00H 1.381(4) . ?
C00B H00B 0.9300 . ?
C00C H00C 0.9300 . ?
C00C C00D 1.380(4) . ?
C00D C00J 1.369(4) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00G C00L 1.535(4) . ?
C00G C00M 1.538(4) . ?
C00G C00N 1.535(4) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.367(4) . ?
C00I C00O 1.514(5) . ?
C00I C00P 1.535(6) . ?
C00I C00Q 1.518(6) . ?
C00I C1 1.541(16) . ?
C00I C2 1.639(16) . ?
C00I C00R 1.506(16) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.382(4) . ?
C00K H00K 0.9300 . ?
C00L H00A 0.9600 . ?
C00L H00D 0.9600 . ?
C00L H00G 0.9600 . ?
C00M H00I 0.9600 . ?
C00M H00L 0.9600 . ?
C00M H00M 0.9600 . ?
C00N H00N 0.9600 . ?
C00N H00O 0.9600 . ?
C00N H00P 0.9600 . ?
C00O H00Q 0.9600 . ?
C00O H00R 0.9600 . ?
C00O H00S 0.9600 . ?
C00P H00T 0.9600 . ?
C00P H00U 0.9600 . ?
C00P H00V 0.9600 . ?
C00Q H00W 0.9600 . ?
C00Q H00X 0.9600 . ?
C00Q H00Y 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 H00Z 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 C006 C008 C00F -179.5(3) . . . . ?
O001 C006 C008 C00G 0.5(5) . . . . ?
N002 C00A C00C C00D -178.0(3) . . . . ?
N002 C00A C00H C00K 179.2(3) . . . . ?
N3 C00D C00J C00K -177.8(3) . . . . ?
O8 N3 C00D C00C -6.1(5) . . . . ?
O8 N3 C00D C00J 172.7(3) . . . . ?
C005 C006 C008 C00F -0.9(4) . . . . ?
C005 C006 C008 C00G 179.0(3) . . . . ?
C006 C005 C00B N002 -1.2(5) . . . . ?
C006 C005 C00E C009 0.8(5) . . . . ?
C006 C008 C00F C009 0.6(5) . . . . ?
C006 C008 C00G C00L 59.8(4) . . . . ?
C006 C008 C00G C00M -61.2(4) . . . . ?
C006 C008 C00G C00N -179.9(3) . . . . ?
O007 N3 C00D C00C 174.1(3) . . . . ?
O007 N3 C00D C00J -7.0(5) . . . . ?
C00A N002 C00B C005 176.6(3) . . . . ?
C00A C00C C00D N3 177.9(2) . . . . ?
C00A C00C C00D C00J -0.9(5) . . . . ?
C00A C00H C00K C00J -1.3(5) . . . . ?
C00B N002 C00A C00C -47.3(4) . . . . ?
C00B N002 C00A C00H 135.1(3) . . . . ?
C00B C005 C006 O001 -1.4(5) . . . . ?
C00B C005 C006 C008 -179.9(3) . . . . ?
C00B C005 C00E C009 -179.0(3) . . . . ?
C00C C00A C00H C00K 1.5(5) . . . . ?
C00C C00D C00J C00K 1.0(5) . . . . ?
C00D C00J C00K C00H 0.1(5) . . . . ?
C00E C005 C006 O001 178.8(3) . . . . ?
C00E C005 C006 C008 0.3(5) . . . . ?
C00E C005 C00B N002 178.6(3) . . . . ?
C00E C009 C00F C008 0.4(5) . . . . ?
C00E C009 C00I C00O -4.0(6) . . . . ?
C00E C009 C00I C00P -124.0(4) . . . . ?
C00E C009 C00I C00Q 116.5(5) . . . . ?
C00E C009 C00I C1 -57.1(10) . . . . ?
C00E C009 C00I C2 58.2(8) . . . . ?
C00E C009 C00I C00R 176.1(12) . . . . ?
C00F C008 C00G C00L -120.3(3) . . . . ?
C00F C008 C00G C00M 118.7(3) . . . . ?
C00F C008 C00G C00N 0.0(4) . . . . ?
C00F C009 C00E C005 -1.1(5) . . . . ?
C00F C009 C00I C00O 176.7(4) . . . . ?
C00F C009 C00I C00P 56.7(5) . . . . ?
C00F C009 C00I C00Q -62.8(5) . . . . ?
C00F C009 C00I C1 123.5(10) . . . . ?
C00F C009 C00I C2 -121.2(8) . . . . ?
C00F C009 C00I C00R -3.2(13) . . . . ?
C00G C008 C00F C009 -179.3(3) . . . . ?
C00H C00A C00C C00D -0.4(4) . . . . ?
C00I C009 C00E C005 179.5(3) . . . . ?
C00I C009 C00F C008 179.8(3) . . . . ?
