#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:34:59 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570542.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_1570542
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                101.333(7)
_cell_angle_beta                 92.155(6)
_cell_angle_gamma                101.650(7)
_cell_formula_units_Z            2
_cell_length_a                   6.0455(6)
_cell_length_b                   10.3195(10)
_cell_length_c                   16.7114(17)
_cell_measurement_reflns_used    7964
_cell_measurement_temperature    279.95
_cell_measurement_theta_max      68
_cell_measurement_theta_min      4
_cell_volume                     997.93(18)
_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      279.95
_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  0.0644
_diffrn_reflns_av_unetI/netI     0.0642
_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            11113
_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         68.249
_diffrn_reflns_theta_min         4.473
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6222
_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    1.180
_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         0.167
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3562
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0738
_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)+(0.0755P)²+0.1630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2124
_reflns_number_total             3562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04796b3.cif
_cod_data_source_block           6point8degC
_cod_depositor_comments
'Adding full bibliography for 1570536--1570543.cif.'
_cod_database_code               1570542
_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 C00R \\sim C2 \\sim C1: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C00I \\sim C00Q \\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, C00R, C2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00I, C00Q, C00P, C00O
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(C00R)=Sof(H00Y)=Sof(H)=Sof(HA)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=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:
 C009(H009), C00B(H00B), C00C(H00C), C00D(H00D), C00G(H00G), C00J(H00J),
 C00K(H00K)
5.b Idealised Me refined as rotating group:
 C00L(H00A,H00E,H00F), C00M(H00H,H00I,H00L), C00N(H00M,H00N,H00O), C00O(H00P,
 H00Q,H00R), C00P(H00S,H00T,H00U), C00Q(H00V,H00W,H00X), C00R(H00Y,H,HA),
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
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 0.3500(3) 0.39687(18) 0.31599(12) 0.0715(6) Uani 1 1 d . . . . .
H001 H 0.2682 0.4395 0.3433 0.107 Uiso 1 1 calc R U . . .
N002 N 0.1885(4) 0.6052(2) 0.38097(14) 0.0636(6) Uani 1 1 d . . . . .
N003 N 0.1539(6) 0.9877(3) 0.60167(16) 0.0799(8) Uani 1 1 d . . . . .
O004 O 0.3557(5) 1.0299(2) 0.59818(16) 0.1106(9) Uani 1 1 d . . . . .
O005 O 0.0379(5) 1.0456(2) 0.64841(15) 0.1095(9) Uani 1 1 d . . . . .
C006 C 0.4430(5) 0.6084(3) 0.27413(15) 0.0566(7) Uani 1 1 d . . . . .
C007 C 0.6918(5) 0.6355(3) 0.16584(16) 0.0567(7) Uani 1 1 d . . . . .
C008 C 0.4604(5) 0.4729(3) 0.26616(16) 0.0573(7) Uani 1 1 d . . . . .
C009 C 0.3059(5) 0.6695(3) 0.33319(16) 0.0615(7) Uani 1 1 d . . . . .
H009 H 0.3026 0.7602 0.3367 0.074 Uiso 1 1 calc R U . . .
C00A C 0.0688(5) 0.6754(3) 0.44004(16) 0.0586(7) Uani 1 1 d . . . . .
C00B C 0.1693(5) 0.7987(3) 0.48979(16) 0.0610(7) Uani 1 1 d . . . . .
H00B H 0.3181 0.8402 0.4846 0.073 Uiso 1 1 calc R U . . .
C00C C 0.5605(5) 0.6866(3) 0.22400(16) 0.0594(7) Uani 1 1 d . . . . .
H00C H 0.5496 0.7766 0.2302 0.071 Uiso 1 1 calc R U . . .
C00D C 0.7048(5) 0.4997(3) 0.16054(15) 0.0595(7) Uani 1 1 d . . . . .
H00D H 0.7940 0.4633 0.1217 0.071 Uiso 1 1 calc R U . . .
C00E C 0.5949(5) 0.4160(3) 0.20872(16) 0.0567(7) Uani 1 1 d . . . . .
C00F C 0.0430(5) 0.8584(3) 0.54731(16) 0.0611(7) Uani 1 1 d . . . . .
C00G C -0.1529(5) 0.6156(3) 0.44985(17) 0.0670(8) Uani 1 1 d . . . . .
H00G H -0.2196 0.5316 0.4175 0.080 Uiso 1 1 calc R U . . .
C00H C 0.6189(5) 0.2684(3) 0.19966(17) 0.0640(8) Uani 1 1 d . . . . .
C00I C 0.8205(5) 0.7180(3) 0.10929(17) 0.0626(7) Uani 1 1 d . U . . .
C00J C -0.1774(6) 0.8026(3) 0.55674(17) 0.0693(8) Uani 1 1 d . . . . .
H00J H -0.2589 0.8464 0.5955 0.083 Uiso 1 1 calc R U . . .
C00K C -0.2750(5) 0.6793(3) 0.50693(18) 0.0731(8) Uani 1 1 d . . . . .
H00K H -0.4245 0.6390 0.5120 0.088 Uiso 1 1 calc R U . . .
C00L C 0.3871(5) 0.1717(3) 0.1775(2) 0.0839(10) Uani 1 1 d . . . . .
H00A H 0.2892 0.1905 0.2203 0.126 Uiso 1 1 calc R U . . .
H00E H 0.4051 0.0800 0.1714 0.126 Uiso 1 1 calc R U . . .
H00F H 0.3216 0.1839 0.1270 0.126 Uiso 1 1 calc R U . . .
C00M C 0.7258(5) 0.2482(3) 0.27992(19) 0.0834(10) Uani 1 1 d . . . . .
H00H H 0.8712 0.3087 0.2934 0.125 Uiso 1 1 calc R U . . .
H00I H 0.7437 0.1565 0.2734 0.125 Uiso 1 1 calc R U . . .
H00L H 0.6292 0.2669 0.3231 0.125 Uiso 1 1 calc R U . . .
C00N C 0.7737(6) 0.2314(3) 0.1324(2) 0.0910(11) Uani 1 1 d . . . . .
H00M H 0.7086 0.2396 0.0809 0.137 Uiso 1 1 calc R U . . .
H00N H 0.7897 0.1399 0.1293 0.137 Uiso 1 1 calc R U . . .
H00O H 0.9198 0.2913 0.1449 0.137 Uiso 1 1 calc R U . . .
C00O C 0.7736(9) 0.8592(4) 0.1206(3) 0.0989(17) Uani 0.830(5) 1 d . U P A 1
H00P H 0.8190 0.9068 0.1760 0.148 Uiso 0.830(5) 1 calc R U P A 1
H00Q H 0.6145 0.8530 0.1092 0.148 Uiso 0.830(5) 1 calc R U P A 1
H00R H 0.8574 0.9070 0.0838 0.148 Uiso 0.830(5) 1 calc R U P A 1
C00P C 0.7514(8) 0.6464(4) 0.0199(2) 0.0924(15) Uani 0.830(5) 1 d . U P A 1
H00S H 0.8365 0.6969 -0.0154 0.139 Uiso 0.830(5) 1 calc R U P A 1
H00T H 0.5925 0.6404 0.0081 0.139 Uiso 0.830(5) 1 calc R U P A 1
H00U H 0.7817 0.5571 0.0111 0.139 Uiso 0.830(5) 1 calc R U P A 1
C00Q C 1.0737(7) 0.7307(5) 0.1263(3) 0.1006(17) Uani 0.830(5) 1 d . U P A 1
H00V H 1.1196 0.7780 0.1818 0.151 Uiso 0.830(5) 1 calc R U P A 1
H00W H 1.1546 0.7799 0.0895 0.151 Uiso 0.830(5) 1 calc R U P A 1
H00X H 1.1068 0.6421 0.1185 0.151 Uiso 0.830(5) 1 calc R U P A 1
C00R C 0.974(4) 0.645(2) 0.0548(15) 0.101(6) Uani 0.170(5) 1 d . U P A 2
H00Y H 1.0586 0.7065 0.0251 0.151 Uiso 0.170(5) 1 calc R U P A 2
H H 0.8826 0.5694 0.0169 0.151 Uiso 0.170(5) 1 calc R U P A 2
HA H 1.0760 0.6141 0.0881 0.151 Uiso 0.170(5) 1 calc R U P A 2
C1 C 0.648(3) 0.772(2) 0.0606(13) 0.085(6) Uani 0.170(5) 1 d . U P A 2
H1A H 0.5658 0.8236 0.0981 0.128 Uiso 0.170(5) 1 calc R U P A 2
H1B H 0.5433 0.6971 0.0265 0.128 Uiso 0.170(5) 1 calc R U P A 2
H1C H 0.7269 0.8284 0.0269 0.128 Uiso 0.170(5) 1 calc R U P A 2
C2 C 0.988(3) 0.8507(19) 0.1660(11) 0.079(5) Uani 0.170(5) 1 d . U P A 2
H2A H 1.0898 0.8225 0.2011 0.119 Uiso 0.170(5) 1 calc R U P A 2
H2B H 0.8993 0.9049 0.1987 0.119 Uiso 0.170(5) 1 calc R U P A 2
H2C H 1.0735 0.9030 0.1315 0.119 Uiso 0.170(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
C008 O001 H001 109.5 . . ?
C009 N002 C00A 119.4(2) . . ?
O004 N003 O005 123.7(3) . . ?
O004 N003 C00F 118.5(3) . . ?
O005 N003 C00F 117.8(3) . . ?
C008 C006 C009 121.8(2) . . ?
C00C C006 C008 119.5(2) . . ?
C00C C006 C009 118.7(2) . . ?
C00C C007 C00D 116.2(2) . . ?
C00C C007 C00I 123.5(2) . . ?
C00D C007 C00I 120.3(2) . . ?
O001 C008 C006 119.8(2) . . ?
O001 C008 C00E 119.4(2) . . ?
C00E C008 C006 120.8(2) . . ?
N002 C009 C006 123.4(3) . . ?
N002 C009 H009 118.3 . . ?
C006 C009 H009 118.3 . . ?
C00B C00A N002 121.8(3) . . ?
C00B C00A C00G 119.5(3) . . ?
C00G C00A N002 118.6(3) . . ?
C00A C00B H00B 120.9 . . ?
C00F C00B C00A 118.2(3) . . ?
C00F C00B H00B 120.9 . . ?
C006 C00C H00C 118.9 . . ?
C007 C00C C006 122.2(2) . . ?
C007 C00C H00C 118.9 . . ?
C007 C00D H00D 117.5 . . ?
C00E C00D C007 125.0(2) . . ?
C00E C00D H00D 117.5 . . ?
C008 C00E C00H 121.7(2) . . ?
C00D C00E C008 116.4(2) . . ?
C00D C00E C00H 121.9(2) . . ?
C00B C00F N003 117.7(3) . . ?
C00J C00F N003 119.0(3) . . ?
C00J C00F C00B 123.2(3) . . ?
C00A C00G H00G 119.7 . . ?
C00K C00G C00A 120.7(3) . . ?
C00K C00G H00G 119.7 . . ?
C00L C00H C00E 110.5(2) . . ?
C00L C00H C00M 109.8(2) . . ?
C00M C00H C00E 109.9(2) . . ?
C00N C00H C00E 111.2(2) . . ?
C00N C00H C00L 108.1(3) . . ?
C00N C00H C00M 107.3(2) . . ?
C007 C00I C00P 109.7(2) . . ?
C007 C00I C1 108.4(7) . . ?
C007 C00I C2 108.1(6) . . ?
C00O C00I C007 112.5(2) . . ?
C00O C00I C00P 108.0(3) . . ?
C00O C00I C00Q 108.4(3) . . ?
C00Q C00I C007 109.4(2) . . ?
C00Q C00I C00P 108.9(3) . . ?
C00R C00I C007 114.7(8) . . ?
C00R C00I C1 113.2(13) . . ?
C00R C00I C2 105.6(13) . . ?
C1 C00I C2 106.2(12) . . ?
C00F C00J H00J 121.0 . . ?
C00F C00J C00K 117.9(3) . . ?
C00K C00J H00J 121.0 . . ?
C00G C00K C00J 120.5(3) . . ?
C00G C00K H00K 119.7 . . ?
C00J C00K H00K 119.7 . . ?
C00H C00L H00A 109.5 . . ?
C00H C00L H00E 109.5 . . ?
C00H C00L H00F 109.5 . . ?
H00A C00L H00E 109.5 . . ?
H00A C00L H00F 109.5 . . ?
H00E C00L H00F 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 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 . . ?
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 . . ?
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 C008 1.357(3) . ?
N002 C009 1.282(3) . ?
N002 C00A 1.417(3) . ?
N003 O004 1.217(3) . ?
N003 O005 1.219(3) . ?
N003 C00F 1.474(4) . ?
C006 C008 1.404(3) . ?
C006 C009 1.445(3) . ?
C006 C00C 1.392(3) . ?
C007 C00C 1.371(3) . ?
C007 C00D 1.404(3) . ?
C007 C00I 1.526(3) . ?
C008 C00E 1.399(3) . ?
C009 H009 0.9300 . ?
C00A C00B 1.384(4) . ?
C00A C00G 1.388(4) . ?
C00B H00B 0.9300 . ?
C00B C00F 1.378(4) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00D C00E 1.385(3) . ?
C00E C00H 1.538(3) . ?
C00F C00J 1.369(4) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.374(4) . ?
C00H C00L 1.532(4) . ?
C00H C00M 1.536(4) . ?
C00H C00N 1.529(4) . ?
C00I C00O 1.517(4) . ?
C00I C00P 1.531(5) . ?
C00I C00Q 1.521(5) . ?
C00I C00R 1.52(2) . ?
C00I C1 1.554(19) . ?
C00I C2 1.630(19) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.379(4) . ?
C00K H00K 0.9300 . ?
C00L H00A 0.9600 . ?
C00L H00E 0.9600 . ?
C00L H00F 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 . ?
C00R H00Y 0.9600 . ?
C00R H 0.9600 . ?
C00R HA 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 . ?
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 C008 C00E C00D -179.3(2) . . . . ?
O001 C008 C00E C00H 0.8(4) . . . . ?
N002 C00A C00B C00F -178.1(2) . . . . ?
N002 C00A C00G C00K 179.4(2) . . . . ?
N003 C00F C00J C00K -177.9(2) . . . . ?
O004 N003 C00F C00B -6.1(4) . . . . ?
O004 N003 C00F C00J 173.0(3) . . . . ?
O005 N003 C00F C00B 174.7(2) . . . . ?
O005 N003 C00F C00J -6.2(4) . . . . ?
C006 C008 C00E C00D -0.9(4) . . . . ?
C006 C008 C00E C00H 179.2(2) . . . . ?
C007 C00D C00E C008 0.5(4) . . . . ?
C007 C00D C00E C00H -179.6(2) . . . . ?
C008 C006 C009 N002 -1.3(4) . . . . ?
C008 C006 C00C C007 0.8(4) . . . . ?
C008 C00E C00H C00L 59.6(3) . . . . ?
C008 C00E C00H C00M -61.7(4) . . . . ?
C008 C00E C00H C00N 179.6(3) . . . . ?
C009 N002 C00A C00B -47.0(4) . . . . ?
C009 N002 C00A C00G 135.4(3) . . . . ?
C009 C006 C008 O001 -1.4(4) . . . . ?
C009 C006 C008 C00E -179.8(2) . . . . ?
C009 C006 C00C C007 -179.2(2) . . . . ?
C00A N002 C009 C006 176.6(2) . . . . ?
C00A C00B C00F N003 178.2(2) . . . . ?
C00A C00B C00F C00J -1.0(4) . . . . ?
C00A C00G C00K C00J -1.4(4) . . . . ?
C00B C00A C00G C00K 1.7(4) . . . . ?
C00B C00F C00J C00K 1.2(4) . . . . ?
C00C C006 C008 O001 178.6(2) . . . . ?
C00C C006 C008 C00E 0.2(4) . . . . ?
C00C C006 C009 N002 178.7(3) . . . . ?
C00C C007 C00D C00E 0.5(4) . . . . ?
C00C C007 C00I C00O -4.0(4) . . . . ?
C00C C007 C00I C00P -124.2(3) . . . . ?
C00C C007 C00I C00Q 116.5(4) . . . . ?
C00C C007 C00I C00R 174.5(13) . . . . ?
C00C C007 C00I C1 -57.9(11) . . . . ?
C00C C007 C00I C2 56.9(9) . . . . ?
C00D C007 C00C C006 -1.1(4) . . . . ?
C00D C007 C00I C00O 176.4(3) . . . . ?
C00D C007 C00I C00P 56.2(4) . . . . ?
C00D C007 C00I C00Q -63.1(4) . . . . ?
C00D C007 C00I C00R -5.1(13) . . . . ?
C00D C007 C00I C1 122.5(11) . . . . ?
C00D C007 C00I C2 -122.7(9) . . . . ?
C00D C00E C00H C00L -120.3(3) . . . . ?
C00D C00E C00H C00M 118.4(3) . . . . ?
C00D C00E C00H C00N -0.3(4) . . . . ?
C00F C00J C00K C00G 0.0(4) . . . . ?
C00G C00A C00B C00F -0.5(4) . . . . ?
C00I C007 C00C C006 179.3(3) . . . . ?
C00I C007 C00D C00E -179.9(2) . . . . ?
