#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:06:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/13/1571305.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_1571305
loop_
_publ_author_name
'Xu, Fan'
'Sheng, Jinyu'
'Stindt, Charlotte N.'
'Crespi, Stefano'
'Danowski, Wojciech'
'Hilbers, Michiel F.'
'Buma, Wybren Jan'
'Feringa, Ben L.'
_publ_section_title
;
 All-visible-light-driven stiff-stilbene photoswitches.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              6763
_journal_page_last               6769
_journal_paper_doi               10.1039/d4sc00983e
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C24 H28 O2'
_chemical_formula_sum            'C24 H28 O2'
_chemical_formula_weight         348.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-12-18
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-12-18 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.079(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.361(4)
_cell_length_b                   20.063(7)
_cell_length_c                   9.862(4)
_cell_measurement_reflns_used    6872
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.50
_cell_volume                     2019.0(13)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.995
_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  0.1198
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55231
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.561
_diffrn_reflns_theta_min         3.643
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.6699
_exptl_absorpt_correction_T_min  0.5708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0973 after correction.
The Ratio of minimum to maximum transmission is 0.8521.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.139
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details
;
 Flack x determined using 1509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0547
_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)+(0.0371P)²+0.8110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.995
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4051
_reflns_number_total             5625
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc00983e2.cif
_cod_data_source_block           mo_cns_js_186_0m_a
_cod_depositor_comments
'Adding full bibliography for 1571305--1571307.cif.'
_cod_original_cell_volume        2019.1(13)
_cod_database_code               1571305
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.990
_shelx_estimated_absorpt_t_min   0.975
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00E(H00N,H00O), C00N(H00U,H00V)
2.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00G), C00L(H00S), C00M(H00T), C00O(H00W), C00P(H00X)
2.c Idealised Me refined as rotating group:
 C008(H00A,H00B,H00C), C009(H00D,H00E,H00F), C00B(H00H,H00I,H00J), C00D(H00K,
 H00L,H00M), C00G(H00P,H00Q,H00R), C00Q(H00Y,H,HA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
C001 C 0.4474(2) 0.76003(13) 0.4468(3) 0.0389(6) Uani 1 1 d . . . . .
O002 O 0.5994(3) 0.52801(12) 0.4816(3) 0.0810(8) Uani 1 1 d . . . . .
C003 C 0.4645(3) 0.69431(14) 0.3894(3) 0.0416(6) Uani 1 1 d . . . . .
C004 C 0.4265(2) 0.77193(13) 0.5695(3) 0.0381(5) Uani 1 1 d . . . . .
O005 O 0.6111(3) 0.99441(13) 0.8003(4) 0.0937(10) Uani 1 1 d . . . . .
C006 C 0.5230(3) 0.63670(14) 0.4678(3) 0.0467(6) Uani 1 1 d . . . . .
H006 H 0.549870 0.634358 0.571403 0.056 Uiso 1 1 calc R U . . .
C007 C 0.4387(3) 0.83624(14) 0.6492(3) 0.0422(6) Uani 1 1 d . . . . .
C008 C 0.3601(3) 0.87235(16) 0.3062(4) 0.0599(8) Uani 1 1 d . . . . .
H00A H 0.277661 0.859584 0.303491 0.090 Uiso 1 1 calc R U . . .
H00B H 0.345055 0.894368 0.213534 0.090 Uiso 1 1 calc R U . . .
H00C H 0.404896 0.902081 0.389401 0.090 Uiso 1 1 calc R U . . .
C009 C 0.5835(4) 0.83037(19) 0.3522(5) 0.0710(10) Uani 1 1 d . . . . .
H00D H 0.624928 0.855011 0.444791 0.106 Uiso 1 1 calc R U . . .
H00E H 0.579131 0.857506 0.269951 0.106 Uiso 1 1 calc R U . . .
H00F H 0.633492 0.790904 0.358682 0.106 Uiso 1 1 calc R U . . .
C00A C 0.5247(3) 0.88905(14) 0.6713(3) 0.0493(7) Uani 1 1 d . . . . .
H00G H 0.578689 0.889847 0.622580 0.059 Uiso 1 1 calc R U . . .
C00B C 0.4870(4) 0.69501(18) 0.7951(4) 0.0644(9) Uani 1 1 d . . . . .
H00H H 0.547770 0.671374 0.769200 0.097 Uiso 1 1 calc R U . . .
H00I H 0.452654 0.665307 0.845245 0.097 Uiso 1 1 calc R U . . .
H00J H 0.531233 0.731410 0.861113 0.097 Uiso 1 1 calc R U . . .
C00C C 0.4435(3) 0.81056(15) 0.3252(4) 0.0481(7) Uani 1 1 d . . . . .
C00D C 0.2862(4) 0.66609(17) 0.5535(4) 0.0657(9) Uani 1 1 d . . . . .
H00K H 0.229597 0.683013 0.455145 0.099 Uiso 1 1 calc R U . . .
H00L H 0.234301 0.648846 0.600401 0.099 Uiso 1 1 calc R U . . .
H00M H 0.339862 0.631108 0.544155 0.099 Uiso 1 1 calc R U . . .
C00E C 0.2910(3) 0.76975(16) 0.6989(4) 0.0546(7) Uani 1 1 d . . . . .
H00N H 0.202339 0.773942 0.619528 0.066 Uiso 1 1 calc R U . . .
H00O H 0.287397 0.753652 0.789817 0.066 Uiso 1 1 calc R U . . .
C00F C 0.3614(3) 0.83439(15) 0.7269(3) 0.0486(7) Uani 1 1 d . . . . .
C00G C 0.7102(4) 0.9931(2) 0.7528(6) 0.0890(14) Uani 1 1 d . . . . .
H00P H 0.671921 0.995434 0.644607 0.134 Uiso 1 1 calc R U . . .
H00Q H 0.759295 0.952506 0.786159 0.134 Uiso 1 1 calc R U . . .
H00R H 0.767529 1.030497 0.794973 0.134 Uiso 1 1 calc R U . . .
C00H C 0.4297(3) 0.69801(16) 0.2352(3) 0.0548(7) Uani 1 1 d . . . . .
C00I C 0.5414(3) 0.58238(16) 0.3914(4) 0.0538(7) Uani 1 1 d . . . . .
C00J C 0.5285(3) 0.94060(16) 0.7674(4) 0.0616(9) Uani 1 1 d . . . . .
C00K C 0.3737(3) 0.72223(14) 0.6503(3) 0.0449(6) Uani 1 1 d . . . . .
C00L C 0.5022(4) 0.58557(18) 0.2378(4) 0.0638(9) Uani 1 1 d . . . . .
H00S H 0.512963 0.548962 0.186461 0.077 Uiso 1 1 calc R U . . .
C00M C 0.4464(4) 0.64403(19) 0.1603(4) 0.0681(10) Uani 1 1 d . . . . .
H00T H 0.420138 0.646493 0.056864 0.082 Uiso 1 1 calc R U . . .
C00N C 0.3806(4) 0.76705(18) 0.1811(4) 0.0682(10) Uani 1 1 d . . . . .
H00U H 0.285770 0.768824 0.137930 0.082 Uiso 1 1 calc R U . . .
H00V H 0.408340 0.781705 0.105881 0.082 Uiso 1 1 calc R U . . .
C00O C 0.3655(3) 0.88632(17) 0.8215(4) 0.0607(8) Uani 1 1 d . . . . .
H00W H 0.312929 0.885227 0.871921 0.073 Uiso 1 1 calc R U . . .
C00P C 0.4476(4) 0.93945(18) 0.8404(5) 0.0697(10) Uani 1 1 d . . . . .
H00X H 0.449190 0.974813 0.902138 0.084 Uiso 1 1 calc R U . . .
C00Q C 0.6428(6) 0.4754(2) 0.4204(7) 0.1045(17) Uani 1 1 d . . . . .
H00Y H 0.569852 0.457401 0.334096 0.157 Uiso 1 1 calc R U . . .
H H 0.681068 0.441174 0.494993 0.157 Uiso 1 1 calc R U . . .
HA H 0.707143 0.491840 0.390233 0.157 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'
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
C003 C001 C00C 104.5(2) . . ?
C004 C001 C003 127.1(2) . . ?
C004 C001 C00C 128.1(2) . . ?
C00I O002 C00Q 118.3(3) . . ?
C006 C003 C001 129.8(3) . . ?
C006 C003 C00H 119.3(3) . . ?
C00H C003 C001 110.3(3) . . ?
C001 C004 C007 127.9(2) . . ?
C001 C004 C00K 127.3(2) . . ?
C007 C004 C00K 104.7(2) . . ?
C00J O005 C00G 118.3(3) . . ?
C003 C006 H006 120.0 . . ?
C003 C006 C00I 120.0(3) . . ?
C00I C006 H006 120.0 . . ?
C00A C007 C004 129.8(3) . . ?
C00A C007 C00F 120.1(3) . . ?
C00F C007 C004 109.4(2) . . ?
H00A C008 H00B 109.5 . . ?
H00A C008 H00C 109.5 . . ?
H00B C008 H00C 109.5 . . ?
C00C C008 H00A 109.5 . . ?
C00C C008 H00B 109.5 . . ?
C00C C008 H00C 109.5 . . ?
H00D C009 H00E 109.5 . . ?
H00D C009 H00F 109.5 . . ?
H00E C009 H00F 109.5 . . ?
C00C C009 H00D 109.5 . . ?
C00C C009 H00E 109.5 . . ?
C00C C009 H00F 109.5 . . ?
C007 C00A H00G 120.6 . . ?
C00J C00A C007 118.8(3) . . ?
C00J C00A H00G 120.6 . . ?
H00H C00B H00I 109.5 . . ?
H00H C00B H00J 109.5 . . ?
H00I C00B H00J 109.5 . . ?
C00K C00B H00H 109.5 . . ?
C00K C00B H00I 109.5 . . ?
C00K C00B H00J 109.5 . . ?
C008 C00C C001 115.6(2) . . ?
C008 C00C C009 110.5(3) . . ?
C008 C00C C00N 109.6(3) . . ?
C009 C00C C001 110.9(3) . . ?
C009 C00C C00N 109.1(3) . . ?
C00N C00C C001 100.7(2) . . ?
H00K C00D H00L 109.5 . . ?
H00K C00D H00M 109.5 . . ?
H00L C00D H00M 109.5 . . ?
C00K C00D H00K 109.5 . . ?
C00K C00D H00L 109.5 . . ?
C00K C00D H00M 109.5 . . ?
H00N C00E H00O 109.0 . . ?
C00F C00E H00N 110.9 . . ?
C00F C00E H00O 110.9 . . ?
C00F C00E C00K 104.1(2) . . ?
C00K C00E H00N 110.9 . . ?
C00K C00E H00O 110.9 . . ?
C007 C00F C00E 109.8(3) . . ?
C00O C00F C007 120.4(3) . . ?
C00O C00F C00E 129.6(3) . . ?
O005 C00G H00P 109.5 . . ?
O005 C00G H00Q 109.5 . . ?
O005 C00G H00R 109.5 . . ?
H00P C00G H00Q 109.5 . . ?
H00P C00G H00R 109.5 . . ?
H00Q C00G H00R 109.5 . . ?
C003 C00H C00N 108.7(3) . . ?
C00M C00H C003 120.4(3) . . ?
C00M C00H C00N 130.9(3) . . ?
O002 C00I C006 114.4(3) . . ?
O002 C00I C00L 125.3(3) . . ?
C00L C00I C006 120.3(3) . . ?
O005 C00J C00A 124.0(3) . . ?
O005 C00J C00P 115.4(3) . . ?
C00A C00J C00P 120.6(3) . . ?
C004 C00K C00E 100.8(2) . . ?
C00B C00K C004 110.4(2) . . ?
C00B C00K C00E 107.6(3) . . ?
C00D C00K C004 116.4(2) . . ?
C00D C00K C00B 111.5(3) . . ?
C00D C00K C00E 109.3(2) . . ?
C00I C00L H00S 120.3 . . ?
C00I C00L C00M 119.4(3) . . ?
C00M C00L H00S 120.3 . . ?
C00H C00M C00L 120.5(3) . . ?
C00H C00M H00T 119.7 . . ?
C00L C00M H00T 119.7 . . ?
C00C C00N H00U 110.9 . . ?
C00C C00N H00V 110.9 . . ?
C00H C00N C00C 104.1(3) . . ?
C00H C00N H00U 110.9 . . ?
C00H C00N H00V 110.9 . . ?
H00U C00N H00V 108.9 . . ?
C00F C00O H00W 120.2 . . ?
C00P C00O C00F 119.6(3) . . ?
C00P C00O H00W 120.2 . . ?
C00J C00P H00X 119.8 . . ?
C00O C00P C00J 120.3(3) . . ?
C00O C00P H00X 119.8 . . ?
O002 C00Q H00Y 109.5 . . ?
O002 C00Q H 109.5 . . ?
O002 C00Q HA 109.5 . . ?
H00Y C00Q H 109.5 . . ?
H00Y C00Q HA 109.5 . . ?
H C00Q 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
C001 C003 1.481(4) . ?
C001 C004 1.353(3) . ?
C001 C00C 1.555(4) . ?
O002 C00I 1.378(4) . ?
O002 C00Q 1.408(5) . ?
C003 C006 1.387(4) . ?
C003 C00H 1.395(4) . ?
C004 C007 1.485(4) . ?
C004 C00K 1.553(4) . ?
O005 C00G 1.397(5) . ?
O005 C00J 1.372(4) . ?
C006 H006 0.9300 . ?
C006 C00I 1.392(4) . ?
C007 C00A 1.392(4) . ?
C007 C00F 1.397(4) . ?
C008 H00A 0.9600 . ?
C008 H00B 0.9600 . ?
C008 H00C 0.9600 . ?
C008 C00C 1.521(4) . ?
C009 H00D 0.9600 . ?
C009 H00E 0.9600 . ?
C009 H00F 0.9600 . ?
C009 C00C 1.545(5) . ?
C00A H00G 0.9300 . ?
C00A C00J 1.391(4) . ?
C00B H00H 0.9600 . ?
C00B H00I 0.9600 . ?
C00B H00J 0.9600 . ?
C00B C00K 1.543(4) . ?
C00C C00N 1.549(5) . ?
C00D H00K 0.9600 . ?
C00D H00L 0.9600 . ?
C00D H00M 0.9600 . ?
C00D C00K 1.527(4) . ?
C00E H00N 0.9700 . ?
C00E H00O 0.9700 . ?
C00E C00F 1.485(4) . ?
C00E C00K 1.555(4) . ?
C00F C00O 1.386(4) . ?
C00G H00P 0.9600 . ?
C00G H00Q 0.9600 . ?
C00G H00R 0.9600 . ?
C00H C00M 1.370(5) . ?
C00H C00N 1.501(5) . ?
C00I C00L 1.380(5) . ?
C00J C00P 1.396(5) . ?
C00L H00S 0.9300 . ?
C00L C00M 1.391(5) . ?
C00M H00T 0.9300 . ?
C00N H00U 0.9700 . ?
C00N H00V 0.9700 . ?
C00O H00W 0.9300 . ?
C00O C00P 1.374(5) . ?
C00P H00X 0.9300 . ?
C00Q H00Y 0.9600 . ?
C00Q H 0.9600 . ?
C00Q 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
C001 C003 C006 C00I -172.7(3) . . . . ?
C001 C003 C00H C00M 175.5(3) . . . . ?
C001 C003 C00H C00N -2.9(4) . . . . ?
C001 C004 C007 C00A -33.4(4) . . . . ?
C001 C004 C007 C00F 156.3(3) . . . . ?
C001 C004 C00K C00B 101.7(3) . . . . ?
C001 C004 C00K C00D -26.7(4) . . . . ?
C001 C004 C00K C00E -144.7(3) . . . . ?
C001 C00C C00N C00H -32.8(3) . . . . ?
O002 C00I C00L C00M -179.1(3) . . . . ?
C003 C001 C004 C007 164.9(3) . . . . ?
C003 C001 C004 C00K -20.3(4) . . . . ?
C003 C001 C00C C008 149.1(3) . . . . ?
C003 C001 C00C C009 -84.2(3) . . . . ?
C003 C001 C00C C00N 31.2(3) . . . . ?
C003 C006 C00I O002 -179.4(3) . . . . ?
C003 C006 C00I C00L 0.2(5) . . . . ?
C003 C00H C00M C00L -2.2(5) . . . . ?
C003 C00H C00N C00C 23.3(4) . . . . ?
C004 C001 C003 C006 -34.0(5) . . . . ?
C004 C001 C003 C00H 155.2(3) . . . . ?
C004 C001 C00C C008 -24.7(4) . . . . ?
C004 C001 C00C C009 102.0(3) . . . . ?
C004 C001 C00C C00N -142.6(3) . . . . ?
C004 C007 C00A C00J -171.6(3) . . . . ?
C004 C007 C00F C00E -1.7(3) . . . . ?
C004 C007 C00F C00O 174.1(3) . . . . ?
O005 C00J C00P C00O -176.9(4) . . . . ?
C006 C003 C00H C00M 3.6(5) . . . . ?
C006 C003 C00H C00N -174.7(3) . . . . ?
C006 C00I C00L C00M 1.3(5) . . . . ?
C007 C004 C00K C00B -82.6(3) . . . . ?
C007 C004 C00K C00D 149.0(3) . . . . ?
C007 C004 C00K C00E 31.0(3) . . . . ?
C007 C00A C00J O005 178.5(3) . . . . ?
C007 C00A C00J C00P 0.0(5) . . . . ?
C007 C00F C00O C00P -0.9(5) . . . . ?
C008 C00C C00N C00H -155.0(3) . . . . ?
C009 C00C C00N C00H 83.9(3) . . . . ?
C00A C007 C00F C00E -173.1(3) . . . . ?
C00A C007 C00F C00O 2.7(4) . . . . ?
C00A C00J C00P C00O 1.8(5) . . . . ?
C00C C001 C003 C006 152.0(3) . . . . ?
C00C C001 C003 C00H -18.7(3) . . . . ?
C00C C001 C004 C007 -22.5(4) . . . . ?
C00C C001 C004 C00K 152.2(3) . . . . ?
C00E C00F C00O C00P 173.9(3) . . . . ?
C00F C007 C00A C00J -2.2(4) . . . . ?
C00F C00E C00K C004 -31.8(3) . . . . ?
C00F C00E C00K C00B 83.9(3) . . . . ?
C00F C00E C00K C00D -154.9(3) . . . . ?
C00F C00O C00P C00J -1.3(5) . . . . ?
C00G O005 C00J C00A -9.7(6) . . . . ?
C00G O005 C00J C00P 168.9(4) . . . . ?
C00H C003 C006 C00I -2.7(4) . . . . ?
C00I C00L C00M C00H -0.3(5) . . . . ?
C00K C004 C007 C00A 150.9(3) . . . . ?
C00K C004 C007 C00F -19.3(3) . . . . ?
C00K C00E C00F C007 21.9(3) . . . . ?
C00K C00E C00F C00O -153.3(3) . . . . ?
C00M C00H C00N C00C -154.8(4) . . . . ?
C00N C00H C00M C00L 175.8(4) . . . . ?
C00Q O002 C00I C006 -169.0(4) . . . . ?
C00Q O002 C00I C00L 11.3(5) . . . . ?
