#------------------------------------------------------------------------------
#$Date: 2026-03-05 04:44:10 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304830 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/17/7251712.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_7251712
loop_
_publ_author_name
'Kataoka, Takayuki'
'Tsuchido, Yoshitaka'
'Kawai, Hidetoshi'
_publ_section_title
;
 Turn-off fluorescence sensing of benzenediols via guest-induced
 π-conjugation switching in bisimidazole-based hydrindacene
 allosteric receptors.
;
_journal_issue                   3
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              2608
_journal_page_last               2614
_journal_paper_doi               10.1039/d5cp04027b
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C46 H42 N4 O8, 2(C H4 O)'
_chemical_formula_sum            'C48 H50 N4 O10'
_chemical_formula_weight         842.92
_chemical_name_systematic
'Bisnaphthoimidazole-Based Hydrindacene Receptor'
_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             2025-07-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2025-09-22 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                111.251(5)
_cell_angle_beta                 101.585(5)
_cell_angle_gamma                94.648(5)
_cell_formula_units_Z            1
_cell_length_a                   7.6813(12)
_cell_length_b                   10.6712(17)
_cell_length_c                   14.613(2)
_cell_measurement_reflns_used    1158
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.98
_cell_volume                     1078.0(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0857
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9187
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.052
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1174 before and 0.0733 after correction.
The Ratio of minimum to maximum transmission is 0.7210.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       plate
_exptl_crystal_F_000             446
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.103
_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     284
_refine_ls_number_reflns         3657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1535
_refine_ls_R_factor_gt           0.1084
_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)+(0.1145P)²+3.6765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2716
_refine_ls_wR_factor_ref         0.2945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2345
_reflns_number_total             3657
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cp04027b2.cif
_cod_data_source_block           hyd_NpIm
_cod_database_code               7251712
_shelx_shelxl_version_number     2019/3
_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, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00M(H00C,H00D), C00O(H00E,H00F), C00U(H00K,H00M)
2.b Aromatic/amide H refined with riding coordinates:
 N007(H007), C00G(H00G), C00L(H00L), C00N(H00N), C00P(H00P), C00Q(H00Q),
 C00R(H00R)
2.c Idealised Me refined as rotating group:
 C00S(H00U,H00V,H00W), C00T(H00H,H00I,H00J), C00V(H00O,H00S,H00T)
2.d Idealised tetrahedral OH refined as rotating group:
 O004(H004)
;
_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 0.7147(5) 0.6686(4) 0.1388(3) 0.0288(10) Uani 1 1 d . . . . .
O002 O 0.6631(5) 0.8533(4) 0.1034(3) 0.0305(10) Uani 1 1 d . . . . .
O003 O 0.2527(5) 0.9175(4) 0.1492(3) 0.0297(10) Uani 1 1 d . . . . .
O004 O 0.5306(5) 0.3442(4) 0.1955(3) 0.0310(10) Uani 1 1 d . . . . .
H004 H 0.447495 0.383705 0.211541 0.047 Uiso 1 1 calc R U . . .
O5 O 0.4663(6) 0.9004(4) 0.2729(3) 0.0353(11) Uani 1 1 d . . . . .
N006 N 0.2050(6) 0.4234(4) 0.2294(3) 0.0214(10) Uani 1 1 d . . . . .
N007 N -0.0918(6) 0.3992(4) 0.2150(3) 0.0205(10) Uani 1 1 d . . . . .
H007 H -0.204313 0.396377 0.190452 0.025 Uiso 1 1 calc R U . . .
C008 C 0.1389(7) 0.5845(5) -0.0080(4) 0.0191(12) Uani 1 1 d . . . . .
C009 C 0.1588(7) 0.5472(5) 0.0754(4) 0.0172(12) Uani 1 1 d . . . . .
C00A C 0.1698(8) 0.3906(5) 0.3088(4) 0.0229(13) Uani 1 1 d . . . . .
C00B C 0.0461(7) 0.4282(5) 0.1766(4) 0.0223(13) Uani 1 1 d . . . . .
C00C C 0.3668(8) 0.8592(5) 0.1782(4) 0.0251(13) Uani 1 1 d . . . . .
C00D C 0.4125(7) 0.7243(5) 0.1117(4) 0.0211(12) Uani 1 1 d . . . . .
C00E C 0.6134(8) 0.7411(5) 0.1202(4) 0.0225(13) Uani 1 1 d . . . . .
C00F C 0.0243(8) 0.3276(5) 0.4507(4) 0.0252(13) Uani 1 1 d . . . . .
C00G C 0.2875(8) 0.3748(5) 0.3879(4) 0.0237(13) Uani 1 1 d . . . . .
H00G H 0.410687 0.383063 0.392371 0.028 Uiso 1 1 calc R U . . .
C00H C 0.3448(7) 0.6098(5) 0.1462(4) 0.0207(12) Uani 1 1 d . . . . .
H00A H 0.424120 0.542422 0.138714 0.025 Uiso 1 1 calc R U . . .
H00B H 0.337781 0.648195 0.216280 0.025 Uiso 1 1 calc R U . . .
C00I C -0.0193(7) 0.3749(5) 0.3009(4) 0.0212(12) Uani 1 1 d . . . . .
C00J C 0.0221(7) 0.4633(5) 0.0865(4) 0.0184(12) Uani 1 1 d . . . . .
C00K C 0.2169(8) 0.3461(5) 0.4613(4) 0.0248(13) Uani 1 1 d . . . . .
C00L C -0.0942(8) 0.3432(5) 0.3692(4) 0.0269(13) Uani 1 1 d . . . . .
H00L H -0.218111 0.332356 0.362253 0.032 Uiso 1 1 calc R U . . .
C00M C 0.3034(8) 0.6769(5) 0.0004(4) 0.0230(13) Uani 1 1 d . . . . .
H00C H 0.270792 0.754259 -0.015049 0.028 Uiso 1 1 calc R U . . .
H00D H 0.372666 0.628515 -0.045745 0.028 Uiso 1 1 calc R U . . .
C00N C -0.0421(9) 0.2982(6) 0.5272(4) 0.0325(15) Uani 1 1 d . . . . .
H00N H -0.165539 0.286394 0.521930 0.039 Uiso 1 1 calc R U . . .
C00O C 0.8526(8) 0.8838(6) 0.1063(5) 0.0318(15) Uani 1 1 d . . . . .
H00E H 0.881245 0.817632 0.047821 0.038 Uiso 1 1 calc R U . . .
H00F H 0.928008 0.881059 0.167171 0.038 Uiso 1 1 calc R U . . .
C00P C 0.3304(9) 0.3330(6) 0.5469(4) 0.0315(15) Uani 1 1 d . . . . .
H00P H 0.454386 0.343697 0.553973 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.0726(9) 0.2872(6) 0.6075(4) 0.0340(15) Uani 1 1 d . . . . .
H00Q H 0.026454 0.267689 0.655893 0.041 Uiso 1 1 calc R U . . .
C00R C 0.2634(9) 0.3057(6) 0.6177(5) 0.0346(15) Uani 1 1 d . . . . .
H00R H 0.340837 0.298851 0.672776 0.042 Uiso 1 1 calc R U . . .
C00S C 0.4738(8) 0.2010(6) 0.1598(5) 0.0329(14) Uani 1 1 d . . . . .
H00U H 0.469645 0.159812 0.088898 0.049 Uiso 1 1 calc R U . . .
H00V H 0.356074 0.183051 0.169817 0.049 Uiso 1 1 calc R U . . .
H00W H 0.557388 0.163355 0.196557 0.049 Uiso 1 1 calc R U . . .
C00T C 0.8839(9) 1.0258(6) 0.1057(5) 0.0392(16) Uani 1 1 d . . . . .
H00H H 0.807298 1.027242 0.045624 0.059 Uiso 1 1 calc R U . . .
H00I H 1.007664 1.049666 0.106786 0.059 Uiso 1 1 calc R U . . .
H00J H 0.856366 1.090229 0.164416 0.059 Uiso 1 1 calc R U . . .
C00U C 0.4202(10) 1.0174(6) 0.3486(5) 0.0427(18) Uani 1 1 d . . . . .
H00K H 0.382038 1.081222 0.318549 0.051 Uiso 1 1 calc R U . . .
H00M H 0.525409 1.063826 0.404412 0.051 Uiso 1 1 calc R U . . .
C00V C 0.2721(12) 0.9709(7) 0.3872(6) 0.061(2) Uani 1 1 d . . . . .
H00O H 0.164815 0.932583 0.333110 0.091 Uiso 1 1 calc R U . . .
H00S H 0.249277 1.047207 0.440735 0.091 Uiso 1 1 calc R U . . .
H00T H 0.307088 0.903078 0.412724 0.091 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
C00E O002 C00O 116.1(4) . . ?
C00S O004 H004 109.5 . . ?
C00C O5 C00U 116.6(5) . . ?
C00B N006 C00A 105.5(5) . . ?
C00B N007 H007 126.0 . . ?
C00B N007 C00I 108.0(4) . . ?
C00I N007 H007 126.0 . . ?
C009 C008 C00J 121.0(5) . 2_565 ?
C009 C008 C00M 111.1(4) . . ?
C00J C008 C00M 127.9(5) 2_565 . ?
C008 C009 C00H 110.0(5) . . ?
C008 C009 C00J 122.2(5) . . ?
C00J C009 C00H 127.8(5) . . ?
N006 C00A C00I 109.4(5) . . ?
C00G C00A N006 130.1(5) . . ?
C00G C00A C00I 120.5(5) . . ?
N006 C00B N007 112.8(5) . . ?
N006 C00B C00J 123.4(5) . . ?
N007 C00B C00J 123.8(5) . . ?
O003 C00C O5 125.1(5) . . ?
O003 C00C C00D 124.7(5) . . ?
O5 C00C C00D 110.2(5) . . ?
C00C C00D C00H 108.4(4) . . ?
C00C C00D C00M 111.2(4) . . ?
C00E C00D C00C 109.1(4) . . ?
C00E C00D C00H 112.8(4) . . ?
C00E C00D C00M 111.5(5) . . ?
C00M C00D C00H 103.9(4) . . ?
O001 C00E O002 124.5(5) . . ?
O001 C00E C00D 127.0(5) . . ?
O002 C00E C00D 108.5(4) . . ?
C00L C00F C00K 120.7(5) . . ?
C00L C00F C00N 121.2(6) . . ?
C00N C00F C00K 118.0(5) . . ?
C00A C00G H00G 120.6 . . ?
C00A C00G C00K 118.8(5) . . ?
C00K C00G H00G 120.6 . . ?
C009 C00H C00D 103.8(4) . . ?
C009 C00H H00A 111.0 . . ?
C009 C00H H00B 111.0 . . ?
C00D C00H H00A 111.0 . . ?
C00D C00H H00B 111.0 . . ?
H00A C00H H00B 109.0 . . ?
N007 C00I C00A 104.3(5) . . ?
C00L C00I N007 133.1(5) . . ?
C00L C00I C00A 122.5(5) . . ?
C008 C00J C00B 122.4(5) 2_565 . ?
C009 C00J C008 116.8(5) . 2_565 ?
C009 C00J C00B 120.9(5) . . ?
C00G C00K C00F 119.8(5) . . ?
C00G C00K C00P 121.9(5) . . ?
C00P C00K C00F 118.2(5) . . ?
C00F C00L H00L 121.2 . . ?
C00I C00L C00F 117.6(5) . . ?
C00I C00L H00L 121.2 . . ?
C008 C00M C00D 105.1(4) . . ?
C008 C00M H00C 110.7 . . ?
C008 C00M H00D 110.7 . . ?
C00D C00M H00C 110.7 . . ?
C00D C00M H00D 110.7 . . ?
H00C C00M H00D 108.8 . . ?
C00F C00N H00N 119.4 . . ?
C00Q C00N C00F 121.3(6) . . ?
C00Q C00N H00N 119.4 . . ?
O002 C00O H00E 110.4 . . ?
O002 C00O H00F 110.4 . . ?
O002 C00O C00T 106.7(5) . . ?
H00E C00O H00F 108.6 . . ?
C00T C00O H00E 110.4 . . ?
C00T C00O H00F 110.4 . . ?
C00K C00P H00P 118.9 . . ?
C00R C00P C00K 122.2(6) . . ?
C00R C00P H00P 118.9 . . ?
C00N C00Q H00Q 119.8 . . ?
C00N C00Q C00R 120.5(6) . . ?
C00R C00Q H00Q 119.8 . . ?
C00P C00R C00Q 119.8(6) . . ?
C00P C00R H00R 120.1 . . ?
C00Q C00R H00R 120.1 . . ?
O004 C00S H00U 109.5 . . ?
O004 C00S H00V 109.5 . . ?
O004 C00S H00W 109.5 . . ?
H00U C00S H00V 109.5 . . ?
H00U C00S H00W 109.5 . . ?
H00V C00S H00W 109.5 . . ?
C00O C00T H00H 109.5 . . ?
C00O C00T H00I 109.5 . . ?
C00O C00T H00J 109.5 . . ?
H00H C00T H00I 109.5 . . ?
H00H C00T H00J 109.5 . . ?
H00I C00T H00J 109.5 . . ?
O5 C00U H00K 109.7 . . ?
O5 C00U H00M 109.7 . . ?
O5 C00U C00V 110.0(5) . . ?
H00K C00U H00M 108.2 . . ?
C00V C00U H00K 109.7 . . ?
C00V C00U H00M 109.7 . . ?
C00U C00V H00O 109.5 . . ?
C00U C00V H00S 109.5 . . ?
C00U C00V H00T 109.5 . . ?
H00O C00V H00S 109.5 . . ?
H00O C00V H00T 109.5 . . ?
H00S C00V H00T 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 C00E 1.201(6) . ?
O002 C00E 1.348(6) . ?
O002 C00O 1.454(7) . ?
O003 C00C 1.211(6) . ?
O004 H004 0.8200 . ?
O004 C00S 1.422(7) . ?
O5 C00C 1.332(7) . ?
O5 C00U 1.462(7) . ?
N006 C00A 1.395(7) . ?
N006 C00B 1.322(7) . ?
N007 H007 0.8600 . ?
N007 C00B 1.358(7) . ?
N007 C00I 1.390(7) . ?
C008 C009 1.397(7) . ?
C008 C00J 1.417(7) 2_565 ?
C008 C00M 1.494(8) . ?
C009 C00H 1.519(7) . ?
C009 C00J 1.398(7) . ?
C00A C00G 1.389(8) . ?
C00A C00I 1.425(8) . ?
C00B C00J 1.477(8) . ?
C00C C00D 1.531(8) . ?
C00D C00E 1.514(8) . ?
C00D C00H 1.570(7) . ?
C00D C00M 1.547(7) . ?
C00F C00K 1.445(8) . ?
C00F C00L 1.417(8) . ?
C00F C00N 1.437(8) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.409(8) . ?
C00H H00A 0.9700 . ?
C00H H00B 0.9700 . ?
C00I C00L 1.374(8) . ?
C00K C00P 1.432(8) . ?
C00L H00L 0.9300 . ?
C00M H00C 0.9700 . ?
C00M H00D 0.9700 . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.367(8) . ?
C00O H00E 0.9700 . ?
C00O H00F 0.9700 . ?
C00O C00T 1.519(8) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.353(9) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.433(9) . ?
C00R H00R 0.9300 . ?
C00S H00U 0.9600 . ?
C00S H00V 0.9600 . ?
C00S H00W 0.9600 . ?
C00T H00H 0.9600 . ?
C00T H00I 0.9600 . ?
C00T H00J 0.9600 . ?
C00U H00K 0.9700 . ?
C00U H00M 0.9700 . ?
C00U C00V 1.492(10) . ?
C00V H00O 0.9600 . ?
C00V H00S 0.9600 . ?
C00V H00T 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
O003 C00C C00D C00E 127.4(6) . . . . ?
O003 C00C C00D C00H -109.5(6) . . . . ?
O003 C00C C00D C00M 4.1(8) . . . . ?
O5 C00C C00D C00E -54.7(6) . . . . ?
O5 C00C C00D C00H 68.4(5) . . . . ?
O5 C00C C00D C00M -178.0(4) . . . . ?
N006 C00A C00G C00K 177.6(5) . . . . ?
N006 C00A C00I N007 0.1(5) . . . . ?
N006 C00A C00I C00L -179.6(5) . . . . ?
N006 C00B C00J C008 152.9(5) . . . 2_565 ?
N006 C00B C00J C009 -27.7(8) . . . . ?
N007 C00B C00J C008 -27.9(8) . . . 2_565 ?
N007 C00B C00J C009 151.5(5) . . . . ?
N007 C00I C00L C00F -178.9(5) . . . . ?
C008 C009 C00H C00D 16.4(6) . . . . ?
C008 C009 C00J C008 0.8(8) . . . 2_565 ?
C008 C009 C00J C00B -178.7(5) . . . . ?
C009 C008 C00M C00D -14.1(6) . . . . ?
C00A N006 C00B N007 -0.8(6) . . . . ?
C00A N006 C00B C00J 178.5(5) . . . . ?
C00A C00G C00K C00F 2.8(7) . . . . ?
C00A C00G C00K C00P -177.9(5) . . . . ?
C00A C00I C00L C00F 0.7(8) . . . . ?
C00B N006 C00A C00G -178.7(5) . . . . ?
C00B N006 C00A C00I 0.4(6) . . . . ?
C00B N007 C00I C00A -0.5(5) . . . . ?
C00B N007 C00I C00L 179.1(6) . . . . ?
C00C O5 C00U C00V 84.9(7) . . . . ?
C00C C00D C00E O001 129.1(6) . . . . ?
C00C C00D C00E O002 -50.8(6) . . . . ?
C00C C00D C00H C009 94.4(5) . . . . ?
C00C C00D C00M C008 -93.1(5) . . . . ?
C00E O002 C00O C00T -169.4(5) . . . . ?
C00E C00D C00H C009 -144.8(4) . . . . ?
C00E C00D C00M C008 144.9(4) . . . . ?
C00F C00K C00P C00R -0.8(8) . . . . ?
C00F C00N C00Q C00R 0.3(9) . . . . ?
C00G C00A C00I N007 179.3(5) . . . . ?
C00G C00A C00I C00L -0.4(8) . . . . ?
C00G C00K C00P C00R 179.9(5) . . . . ?
C00H C009 C00J C008 -178.7(5) . . . 2_565 ?
C00H C009 C00J C00B 1.9(8) . . . . ?
C00H C00D C00E O001 8.6(8) . . . . ?
C00H C00D C00E O002 -171.2(4) . . . . ?
C00H C00D C00M C008 23.2(5) . . . . ?
C00I N007 C00B N006 0.9(6) . . . . ?
C00I N007 C00B C00J -178.4(4) . . . . ?
C00I C00A C00G C00K -1.4(8) . . . . ?
C00J C008 C009 C00H 178.7(5) 2_565 . . . ?
C00J C008 C009 C00J -0.8(8) 2_565 . . . ?
C00J C008 C00M C00D 165.4(5) 2_565 . . . ?
C00J C009 C00H C00D -164.0(5) . . . . ?
C00K C00F C00L C00I 0.7(7) . . . . ?
C00K C00F C00N C00Q -0.4(8) . . . . ?
C00K C00P C00R C00Q 0.8(9) . . . . ?
C00L C00F C00K C00G -2.5(7) . . . . ?
C00L C00F C00K C00P 178.2(5) . . . . ?
C00L C00F C00N C00Q -178.0(5) . . . . ?
C00M C008 C009 C00H -1.7(6) . . . . ?
C00M C008 C009 C00J 178.7(5) . . . . ?
C00M C00D C00E O001 -107.8(6) . . . . ?
C00M C00D C00E O002 72.4(5) . . . . ?
C00M C00D C00H C009 -23.9(5) . . . . ?
C00N C00F C00K C00G 179.9(5) . . . . ?
C00N C00F C00K C00P 0.6(7) . . . . ?
C00N C00F C00L C00I 178.2(5) . . . . ?
C00N C00Q C00R C00P -0.5(9) . . . . ?
C00O O002 C00E O001 1.5(8) . . . . ?
C00O O002 C00E C00D -178.7(4) . . . . ?
C00U O5 C00C O003 6.3(8) . . . . ?
C00U O5 C00C C00D -171.5(5) . . . . ?
