#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:34:59 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/05/1570536.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_1570536
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                101.437(7)
_cell_angle_beta                 92.135(6)
_cell_angle_gamma                101.786(7)
_cell_formula_units_Z            2
_cell_length_a                   6.0499(6)
_cell_length_b                   10.3177(9)
_cell_length_c                   16.6641(15)
_cell_measurement_reflns_used    8120
_cell_measurement_temperature    271.55
_cell_measurement_theta_max      68
_cell_measurement_theta_min      4
_cell_volume                     994.76(16)
_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      271.55
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  RAPID
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.975
_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            11063
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.236
_diffrn_reflns_theta_min         4.478
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.6504
_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    1.183
_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         0.147
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3551
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0720
_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)+(0.0693P)²+0.2353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2199
_reflns_number_total             3551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04796b3.cif
_cod_data_source_block           -1point6degC
_cod_depositor_comments
'Adding full bibliography for 1570536--1570543.cif.'
_cod_database_code               1570536
_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
C00H \\sim C2 \\sim C00R \\sim C1: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C00H \\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
 C00H, C2, C00R, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C00Q, C00H, 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), C00A(H00A), C00D(H00D), C00E(H00E), C00G(H00G), C00J(H00J),
 C00K(H00K)
5.b Idealised Me refined as rotating group:
 C00L(H00B,H00C,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 0.6517(3) 0.60423(18) 0.68438(12) 0.0680(6) Uani 1 1 d . . . . .
H001 H 0.7309 0.5608 0.6561 0.102 Uiso 1 1 calc R U . . .
N002 N 0.8123(4) 0.3956(2) 0.61930(13) 0.0602(6) Uani 1 1 d . . . . .
N003 N 0.8465(6) 0.0119(3) 0.39797(16) 0.0760(8) Uani 1 1 d . . . . .
O004 O 0.6447(5) -0.0305(2) 0.40151(15) 0.1054(9) Uani 1 1 d . . . . .
O005 O 0.9624(5) -0.0461(2) 0.35115(15) 0.1043(8) Uani 1 1 d . . . . .
C006 C 0.5570(5) 0.3922(3) 0.72606(15) 0.0535(7) Uani 1 1 d . . . . .
C007 C 0.3073(4) 0.3652(3) 0.83436(15) 0.0530(7) Uani 1 1 d . . . . .
C008 C 0.5403(4) 0.5280(3) 0.73408(15) 0.0535(7) Uani 1 1 d . . . . .
C009 C 0.6944(5) 0.3311(3) 0.66695(16) 0.0583(7) Uani 1 1 d . . . . .
H009 H 0.6974 0.2404 0.6633 0.070 Uiso 1 1 calc R U . . .
C00A C 0.4389(4) 0.3142(3) 0.77630(15) 0.0557(7) Uani 1 1 d . . . . .
H00A H 0.4497 0.2242 0.7702 0.067 Uiso 1 1 calc R U . . .
C00B C 0.9320(5) 0.3254(3) 0.56022(16) 0.0563(7) Uani 1 1 d . . . . .
C00C C 0.4055(5) 0.5849(2) 0.79172(15) 0.0541(7) Uani 1 1 d . . . . .
C00D C 0.2948(4) 0.5012(3) 0.83988(15) 0.0556(7) Uani 1 1 d . . . . .
H00D H 0.2056 0.5377 0.8787 0.067 Uiso 1 1 calc R U . . .
C00E C 0.8316(5) 0.2016(3) 0.51011(16) 0.0580(7) Uani 1 1 d . . . . .
H00E H 0.6826 0.1603 0.5152 0.070 Uiso 1 1 calc R U . . .
C00F C 0.9576(5) 0.1413(3) 0.45259(16) 0.0588(7) Uani 1 1 d . . . . .
C00G C 1.1543(5) 0.3851(3) 0.55057(17) 0.0630(8) Uani 1 1 d . . . . .
H00G H 1.2215 0.4692 0.5831 0.076 Uiso 1 1 calc R U . . .
C00H C 0.1775(5) 0.2829(3) 0.89101(16) 0.0581(7) Uani 1 1 d . U . . .
C00I C 0.3828(5) 0.7328(3) 0.80095(17) 0.0608(7) Uani 1 1 d . . . . .
C00J C 1.1783(5) 0.1974(3) 0.44325(17) 0.0664(8) Uani 1 1 d . . . . .
H00J H 1.2597 0.1536 0.4044 0.080 Uiso 1 1 calc R U . . .
C00K C 1.2758(5) 0.3208(3) 0.49336(18) 0.0693(8) Uani 1 1 d . . . . .
H00K H 1.4254 0.3611 0.4884 0.083 Uiso 1 1 calc R U . . .
C00L C 0.6149(5) 0.8296(3) 0.8233(2) 0.0802(10) Uani 1 1 d . . . . .
H00B H 0.6801 0.8173 0.8740 0.120 Uiso 1 1 calc R U . . .
H00C H 0.5973 0.9214 0.8296 0.120 Uiso 1 1 calc R U . . .
H00F H 0.7127 0.8107 0.7805 0.120 Uiso 1 1 calc R U . . .
C00M C 0.2770(5) 0.7534(3) 0.72040(19) 0.0798(9) Uani 1 1 d . . . . .
H00H H 0.3734 0.7342 0.6771 0.120 Uiso 1 1 calc R U . . .
H00I H 0.2607 0.8455 0.7270 0.120 Uiso 1 1 calc R U . . .
H00L H 0.1309 0.6935 0.7068 0.120 Uiso 1 1 calc R U . . .
C00N C 0.2278(6) 0.7696(3) 0.8684(2) 0.0872(11) Uani 1 1 d . . . . .
H00M H 0.0813 0.7099 0.8555 0.131 Uiso 1 1 calc R U . . .
H00N H 0.2127 0.8614 0.8719 0.131 Uiso 1 1 calc R U . . .
H00O H 0.2921 0.7608 0.9200 0.131 Uiso 1 1 calc R U . . .
C00O C 0.2238(8) 0.1413(4) 0.8796(3) 0.0910(15) Uani 0.858(4) 1 d . U P A 1
H00P H 0.1778 0.0934 0.8241 0.136 Uiso 0.858(4) 1 calc R U P A 1
H00Q H 0.1399 0.0937 0.9167 0.136 Uiso 0.858(4) 1 calc R U P A 1
H00R H 0.3827 0.1475 0.8910 0.136 Uiso 0.858(4) 1 calc R U P A 1
C00P C 0.2458(8) 0.3544(4) 0.9805(2) 0.0866(14) Uani 0.858(4) 1 d . U P A 1
H00S H 0.4045 0.3606 0.9926 0.130 Uiso 0.858(4) 1 calc R U P A 1
H00T H 0.1602 0.3037 1.0158 0.130 Uiso 0.858(4) 1 calc R U P A 1
H00U H 0.2156 0.4437 0.9894 0.130 Uiso 0.858(4) 1 calc R U P A 1
C00Q C -0.0757(6) 0.2696(5) 0.8733(3) 0.0942(15) Uani 0.858(4) 1 d . U P A 1
H00V H -0.1088 0.3582 0.8806 0.141 Uiso 0.858(4) 1 calc R U P A 1
H00W H -0.1571 0.2210 0.9105 0.141 Uiso 0.858(4) 1 calc R U P A 1
H00X H -0.1210 0.2214 0.8178 0.141 Uiso 0.858(4) 1 calc R U P A 1
C00R C 0.008(4) 0.149(2) 0.8335(13) 0.075(6) Uani 0.142(4) 1 d . U P A 2
H00Y H -0.0849 0.1764 0.7951 0.112 Uiso 0.142(4) 1 calc R U P A 2
H H -0.0862 0.1003 0.8677 0.112 Uiso 0.142(4) 1 calc R U P A 2
HA H 0.0973 0.0907 0.8041 0.112 Uiso 0.142(4) 1 calc R U P A 2
C1 C 0.349(4) 0.227(3) 0.9405(15) 0.076(6) Uani 0.142(4) 1 d . U P A 2
H1A H 0.4225 0.1694 0.9029 0.114 Uiso 0.142(4) 1 calc R U P A 2
H1B H 0.2697 0.1764 0.9770 0.114 Uiso 0.142(4) 1 calc R U P A 2
H1C H 0.4613 0.3015 0.9718 0.114 Uiso 0.142(4) 1 calc R U P A 2
C2 C 0.022(5) 0.354(3) 0.9449(18) 0.090(7) Uani 0.142(4) 1 d . U P A 2
H2A H 0.1087 0.4367 0.9784 0.135 Uiso 0.142(4) 1 calc R U P A 2
H2B H -0.0490 0.2962 0.9794 0.135 Uiso 0.142(4) 1 calc R U P A 2
H2C H -0.0925 0.3743 0.9107 0.135 Uiso 0.142(4) 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 C00B 119.3(2) . . ?
O004 N003 O005 123.8(3) . . ?
O004 N003 C00F 118.5(3) . . ?
O005 N003 C00F 117.8(3) . . ?
C008 C006 C009 121.7(2) . . ?
C00A C006 C008 119.4(2) . . ?
C00A C006 C009 118.9(2) . . ?
C00A C007 C00D 116.3(2) . . ?
C00A C007 C00H 123.7(2) . . ?
C00D C007 C00H 120.1(2) . . ?
O001 C008 C006 119.8(2) . . ?
O001 C008 C00C 119.5(2) . . ?
C00C C008 C006 120.7(2) . . ?
N002 C009 C006 123.3(2) . . ?
N002 C009 H009 118.3 . . ?
C006 C009 H009 118.3 . . ?
C006 C00A H00A 118.9 . . ?
C007 C00A C006 122.3(2) . . ?
C007 C00A H00A 118.9 . . ?
C00E C00B N002 121.9(3) . . ?
C00E C00B C00G 119.3(3) . . ?
C00G C00B N002 118.7(3) . . ?
C008 C00C C00I 121.6(2) . . ?
C00D C00C C008 116.5(2) . . ?
C00D C00C C00I 121.9(2) . . ?
C007 C00D H00D 117.6 . . ?
C00C C00D C007 124.8(2) . . ?
C00C C00D H00D 117.6 . . ?
C00B C00E H00E 120.8 . . ?
C00F C00E C00B 118.5(3) . . ?
C00F C00E H00E 120.8 . . ?
C00E C00F N003 117.9(3) . . ?
C00J C00F N003 119.1(3) . . ?
C00J C00F C00E 123.0(3) . . ?
C00B C00G H00G 119.7 . . ?
C00K C00G C00B 120.5(3) . . ?
C00K C00G H00G 119.7 . . ?
C007 C00H C00P 109.8(2) . . ?
C007 C00H C00R 108.2(7) . . ?
C007 C00H C1 108.8(8) . . ?
C00O C00H C007 112.4(2) . . ?
C00O C00H C00P 107.9(3) . . ?
C00O C00H C00Q 108.1(3) . . ?
C00Q C00H C007 109.5(2) . . ?
C00Q C00H C00P 109.0(3) . . ?
C1 C00H C00R 105.7(13) . . ?
C2 C00H C007 115.2(9) . . ?
C2 C00H C00R 104.8(15) . . ?
C2 C00H C1 113.5(15) . . ?
C00L C00I C00C 110.6(2) . . ?
C00L C00I C00M 109.6(2) . . ?
C00M C00I C00C 110.0(2) . . ?
C00N C00I C00C 111.0(2) . . ?
C00N C00I C00L 108.2(3) . . ?
C00N C00I C00M 107.4(2) . . ?
C00F C00J H00J 121.1 . . ?
C00F C00J C00K 117.9(3) . . ?
C00K C00J H00J 121.1 . . ?
C00G C00K C00J 120.8(3) . . ?
C00G C00K H00K 119.6 . . ?
C00J C00K H00K 119.6 . . ?
C00I C00L H00B 109.5 . . ?
C00I C00L H00C 109.5 . . ?
C00I C00L H00F 109.5 . . ?
H00B C00L H00C 109.5 . . ?
H00B C00L H00F 109.5 . . ?
H00C C00L H00F 109.5 . . ?
C00I C00M H00H 109.5 . . ?
C00I C00M H00I 109.5 . . ?
C00I C00M H00L 109.5 . . ?
H00H C00M H00I 109.5 . . ?
H00H C00M H00L 109.5 . . ?
H00I C00M H00L 109.5 . . ?
C00I C00N H00M 109.5 . . ?
C00I C00N H00N 109.5 . . ?
C00I C00N H00O 109.5 . . ?
H00M C00N H00N 109.5 . . ?
H00M C00N H00O 109.5 . . ?
H00N C00N H00O 109.5 . . ?
C00H C00O H00P 109.5 . . ?
C00H C00O H00Q 109.5 . . ?
C00H C00O H00R 109.5 . . ?
H00P C00O H00Q 109.5 . . ?
H00P C00O H00R 109.5 . . ?
H00Q C00O H00R 109.5 . . ?
C00H C00P H00S 109.5 . . ?
C00H C00P H00T 109.5 . . ?
C00H C00P H00U 109.5 . . ?
H00S C00P H00T 109.5 . . ?
H00S C00P H00U 109.5 . . ?
H00T C00P H00U 109.5 . . ?
C00H C00Q H00V 109.5 . . ?
C00H C00Q H00W 109.5 . . ?
C00H C00Q H00X 109.5 . . ?
H00V C00Q H00W 109.5 . . ?
H00V C00Q H00X 109.5 . . ?
H00W C00Q H00X 109.5 . . ?
C00H C00R H00Y 109.5 . . ?
C00H C00R H 109.5 . . ?
C00H C00R HA 109.5 . . ?
H00Y C00R H 109.5 . . ?
H00Y C00R HA 109.5 . . ?
H C00R HA 109.5 . . ?
C00H C1 H1A 109.5 . . ?
C00H C1 H1B 109.5 . . ?
C00H C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C00H C2 H2A 109.5 . . ?
C00H C2 H2B 109.5 . . ?
C00H 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 1.280(3) . ?
N002 C00B 1.415(3) . ?
N003 O004 1.218(3) . ?
N003 O005 1.219(3) . ?
N003 C00F 1.473(4) . ?
C006 C008 1.405(3) . ?
C006 C009 1.445(3) . ?
C006 C00A 1.392(3) . ?
C007 C00A 1.369(3) . ?
C007 C00D 1.405(3) . ?
C007 C00H 1.526(3) . ?
C008 C00C 1.401(3) . ?
C009 H009 0.9300 . ?
C00A H00A 0.9300 . ?
C00B C00E 1.385(4) . ?
C00B C00G 1.390(4) . ?
C00C C00D 1.385(3) . ?
C00C C00I 1.538(3) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00E C00F 1.378(4) . ?
C00F C00J 1.370(4) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.374(4) . ?
C00H C00O 1.520(4) . ?
C00H C00P 1.527(4) . ?
C00H C00Q 1.522(5) . ?
C00H C00R 1.65(2) . ?
C00H C1 1.57(2) . ?
C00H C2 1.52(2) . ?
C00I C00L 1.533(4) . ?
C00I C00M 1.536(4) . ?
C00I C00N 1.530(4) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.379(4) . ?
C00K H00K 0.9300 . ?
C00L H00B 0.9600 . ?
C00L H00C 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 C00C C00D 179.4(2) . . . . ?
O001 C008 C00C C00I -0.8(4) . . . . ?
N002 C00B C00E C00F 178.3(2) . . . . ?
N002 C00B C00G C00K -179.4(2) . . . . ?
N003 C00F C00J C00K 177.9(2) . . . . ?
O004 N003 C00F C00E 5.7(4) . . . . ?
O004 N003 C00F C00J -173.1(3) . . . . ?
O005 N003 C00F C00E -174.9(2) . . . . ?
O005 N003 C00F C00J 6.3(4) . . . . ?
C006 C008 C00C C00D 0.8(4) . . . . ?
C006 C008 C00C C00I -179.3(2) . . . . ?
C008 C006 C009 N002 1.2(4) . . . . ?
C008 C006 C00A C007 -0.6(4) . . . . ?
C008 C00C C00D C007 -0.5(4) . . . . ?
C008 C00C C00I C00L -59.5(3) . . . . ?
C008 C00C C00I C00M 61.7(3) . . . . ?
C008 C00C C00I C00N -179.6(3) . . . . ?
C009 N002 C00B C00E 46.9(4) . . . . ?
C009 N002 C00B C00G -135.3(3) . . . . ?
C009 C006 C008 O001 1.3(4) . . . . ?
C009 C006 C008 C00C 179.9(2) . . . . ?
C009 C006 C00A C007 179.2(2) . . . . ?
C00A C006 C008 O001 -178.9(2) . . . . ?
C00A C006 C008 C00C -0.3(4) . . . . ?
C00A C006 C009 N002 -178.6(3) . . . . ?
C00A C007 C00D C00C -0.4(4) . . . . ?
C00A C007 C00H C00O 3.9(4) . . . . ?
C00A C007 C00H C00P 124.1(3) . . . . ?
C00A C007 C00H C00Q -116.2(3) . . . . ?
C00A C007 C00H C00R -56.9(10) . . . . ?
C00A C007 C00H C1 57.4(11) . . . . ?
C00A C007 C00H C2 -173.8(15) . . . . ?
C00B N002 C009 C006 -176.6(2) . . . . ?
C00B C00E C00F N003 -178.1(2) . . . . ?
C00B C00E C00F C00J 0.7(4) . . . . ?
C00B C00G C00K C00J 1.3(4) . . . . ?
C00D C007 C00A C006 0.9(4) . . . . ?
C00D C007 C00H C00O -176.4(3) . . . . ?
C00D C007 C00H C00P -56.2(4) . . . . ?
C00D C007 C00H C00Q 63.5(4) . . . . ?
C00D C007 C00H C00R 122.8(10) . . . . ?
C00D C007 C00H C1 -122.9(11) . . . . ?
C00D C007 C00H C2 5.9(15) . . . . ?
C00D C00C C00I C00L 120.4(3) . . . . ?
C00D C00C C00I C00M -118.5(3) . . . . ?
C00D C00C C00I C00N 0.3(4) . . . . ?
C00E C00B C00G C00K -1.6(4) . . . . ?
C00E C00F C00J C00K -0.9(4) . . . . ?
C00F C00J C00K C00G -0.1(4) . . . . ?
C00G C00B C00E C00F 0.6(4) . . . . ?
C00H C007 C00A C006 -179.4(2) . . . . ?
C00H C007 C00D C00C 179.9(2) . . . . ?
C00I C00C C00D C007 179.7(2) . . . . ?
