#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:40:15 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290257 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/97/7159781.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_7159781
loop_
_publ_author_name
'Chang, Meng-Yang'
'Lee, Yan-Ling'
_publ_section_title
;
 One-pot synthesis of benzofused 8-oxabicyclo[3.3.1]nonanes via
 GaCl₃-mediated cyclocondensation of
 o-allylbenzaldehydes and 1,3-dicarbonyl synthons.
;
_journal_issue                   8
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1646
_journal_page_last               1653
_journal_paper_doi               10.1039/d4ob00016a
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C21 H19 N O3'
_chemical_formula_sum            'C21 H19 N O3'
_chemical_formula_weight         333.37
_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             2023-11-23
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-23 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                103.452(2)
_cell_angle_beta                 95.930(2)
_cell_angle_gamma                103.910(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3860(2)
_cell_length_b                   8.6370(2)
_cell_length_c                   12.3414(3)
_cell_measurement_reflns_used    10065
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.7580
_cell_measurement_theta_min      2.5080
_cell_volume                     831.78(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00 100.00   0.50    2.02    --   10.60  57.00 150.00  240
  2  ω    -79.00  41.00   0.50    2.02    --   10.60 -57.00 -90.00  240
  3  ω    -17.00 100.00   0.50    2.02    --   10.60  82.00-180.00  234
  4  ω    -17.00 100.00   0.50    2.02    --   10.60  82.00  60.00  234
  5  ω    -20.00 100.00   0.50    2.02    --   10.60  57.00 -30.00  240
  6  ω    -15.00 100.00   0.50    2.02    --   10.60  77.00  30.00  230
  7  ω    -17.00 100.00   0.50    2.02    --   10.60  82.00-120.00  234
  8  ω    -79.00  48.00   0.50    2.02    --   10.60 -37.00 -60.00  254
  9  ω   -100.00  17.00   0.50    2.02    --  -10.90 -82.00-150.00  234
 10  ω   -100.00  15.00   0.50    2.02    --  -10.90 -77.00-120.00  230
 11  ω    -41.00  68.00   0.50    2.02    --  -10.90  57.00 150.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0541518000
_diffrn_orient_matrix_UB_12      -0.0517655000
_diffrn_orient_matrix_UB_13      -0.0004685000
_diffrn_orient_matrix_UB_21      -0.0189366000
_diffrn_orient_matrix_UB_22      -0.0265372000
_diffrn_orient_matrix_UB_23      -0.0598671000
_diffrn_orient_matrix_UB_31      0.0672622000
_diffrn_orient_matrix_UB_32      0.0657417000
_diffrn_orient_matrix_UB_33      -0.0031860000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18919
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.058
_diffrn_reflns_theta_min         1.721
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0514P)²+0.1384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1077
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2865
_reflns_number_total             3472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00016a2.cif
_cod_data_source_block           k11211-myc-h(ynb1013)_auto
_cod_depositor_comments
'Adding full bibliography for 7159780--7159782.cif.'
_cod_database_code               7159781
_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   0.982
_shelx_estimated_absorpt_t_min   0.974
_reflns_odcompleteness_completeness 99.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 Ternary CH refined with riding coordinates:
 C10(H009), C20(H00M)
2.b Secondary CH2 refined with riding coordinates:
 C19(H00D,H00E), C21(H00H,H00I)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H00A), C2(H00B), C5(H00C), C12(H00F), C4(H00G), C3(H00K), C13(H00L)
2.d Idealised Me refined as rotating group:
 C16(H00J,H00N,H00O), C15(H00P,H00Q,H00R)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.737
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 0.36749(11) 0.92566(11) 0.75945(8) 0.0305(2) Uani 1 1 d . . . . .
O002 O 0.18369(11) 0.42636(11) 0.41035(7) 0.0281(2) Uani 1 1 d . . . . .
O003 O 0.21283(13) 0.12547(12) 0.41510(8) 0.0375(3) Uani 1 1 d . . . . .
N004 N 0.66065(14) 0.66080(14) 0.98270(10) 0.0324(3) Uani 1 1 d . . . . .
C005 C 0.57172(15) 0.70316(15) 0.92575(10) 0.0234(3) Uani 1 1 d . . . . .
C006 C 0.26676(15) 0.48518(15) 0.71697(10) 0.0232(3) Uani 1 1 d . . . . .
C007 C 0.23649(14) 0.51888(15) 0.61217(10) 0.0233(3) Uani 1 1 d . . . . .
C008 C 0.22130(15) 0.39526(16) 0.51360(10) 0.0246(3) Uani 1 1 d . . . . .
C009 C 0.27880(15) 0.61981(16) 0.82305(10) 0.0247(3) Uani 1 1 d . . . . .
H009 H 0.254474 0.568654 0.886475 0.030 Uiso 1 1 calc R U . . .
C00A C 0.79877(16) 0.97947(16) 0.86291(10) 0.0261(3) Uani 1 1 d . . . . .
H00A H 0.802084 0.868053 0.853739 0.031 Uiso 1 1 calc R U . . .
C00B C 0.94605(16) 1.10531(16) 0.88841(11) 0.0276(3) Uani 1 1 d . . . . .
H00B H 1.049956 1.079871 0.896922 0.033 Uiso 1 1 calc R U . . .
C00C C 0.64342(16) 1.17997(15) 0.86229(10) 0.0268(3) Uani 1 1 d . . . . .
H00C H 0.539942 1.205978 0.852606 0.032 Uiso 1 1 calc R U . . .
C00D C 0.45071(15) 0.74344(15) 0.85585(10) 0.0230(3) Uani 1 1 d . . . . .
C00E C 0.48498(15) 0.88475(16) 0.82296(10) 0.0246(3) Uani 1 1 d . . . . .
C00F C 0.28387(16) 0.33087(16) 0.72060(11) 0.0267(3) Uani 1 1 d . . . . .
H00F H 0.305957 0.308764 0.791718 0.032 Uiso 1 1 calc R U . . .
C00G C 0.79102(17) 1.30521(16) 0.88785(11) 0.0294(3) Uani 1 1 d . . . . .
H00G H 0.788409 1.416642 0.895999 0.035 Uiso 1 1 calc R U . . .
C00H C 0.64556(15) 1.01589(15) 0.85065(10) 0.0239(3) Uani 1 1 d . . . . .
C00I C 0.23547(16) 0.23830(16) 0.51756(11) 0.0277(3) Uani 1 1 d . . . . .
C00J C 0.21579(16) 0.68498(16) 0.60375(11) 0.0267(3) Uani 1 1 d . . . . .
H00D H 0.112985 0.665931 0.549489 0.032 Uiso 1 1 calc R U . . .
H00E H 0.310724 0.739939 0.572131 0.032 Uiso 1 1 calc R U . . .
C00K C 0.94231(17) 1.26827(16) 0.90154(11) 0.0300(3) Uani 1 1 d . . . . .
H00K H 1.043453 1.354380 0.919903 0.036 Uiso 1 1 calc R U . . .
C00L C 0.26926(17) 0.20748(16) 0.62175(11) 0.0294(3) Uani 1 1 d . . . . .
H00L H 0.282380 0.102586 0.625669 0.035 Uiso 1 1 calc R U . . .
C00M C 0.20579(15) 0.80340(16) 0.71507(11) 0.0283(3) Uani 1 1 d . . . . .
H00M H 0.122099 0.863649 0.698602 0.034 Uiso 1 1 calc R U . . .
C00N C 0.15226(16) 0.71621(17) 0.80359(11) 0.0294(3) Uani 1 1 d . . . . .
H00H H 0.038888 0.639857 0.776870 0.035 Uiso 1 1 calc R U . . .
H00I H 0.151495 0.797679 0.874631 0.035 Uiso 1 1 calc R U . . .
C00O C 0.32480(18) 0.4596(2) 0.35456(12) 0.0363(3) Uani 1 1 d . . . . .
H00J H 0.289767 0.478760 0.281674 0.054 Uiso 1 1 calc R U . . .
H00N H 0.371792 0.364718 0.342103 0.054 Uiso 1 1 calc R U . . .
H00O H 0.409333 0.558230 0.401739 0.054 Uiso 1 1 calc R U . . .
C00P C 0.2169(2) -0.03794(18) 0.41668(13) 0.0414(4) Uani 1 1 d . . . . .
H00P H 0.193373 -0.108559 0.339032 0.062 Uiso 1 1 calc R U . . .
H00Q H 0.132659 -0.082460 0.459089 0.062 Uiso 1 1 calc R U . . .
H00R H 0.327506 -0.035211 0.453009 0.062 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 O001 C00M 118.34(10) . . ?
C008 O002 C00O 113.44(9) . . ?
C00I O003 C00P 116.89(10) . . ?
N004 C005 C00D 175.02(14) . . ?
C007 C006 C009 118.40(11) . . ?
C00F C006 C007 119.56(12) . . ?
C00F C006 C009 122.05(11) . . ?
C006 C007 C00J 121.55(11) . . ?
C008 C007 C006 119.19(12) . . ?
C008 C007 C00J 119.24(11) . . ?
O002 C008 C007 119.05(11) . . ?
O002 C008 C00I 119.79(11) . . ?
C007 C008 C00I 121.09(11) . . ?
C006 C009 H009 109.3 . . ?
C006 C009 C00D 111.78(10) . . ?
C006 C009 C00N 109.72(10) . . ?
C00D C009 H009 109.3 . . ?
C00D C009 C00N 107.28(10) . . ?
C00N C009 H009 109.3 . . ?
C00B C00A H00A 119.9 . . ?
C00B C00A C00H 120.22(12) . . ?
C00H C00A H00A 119.9 . . ?
C00A C00B H00B 119.9 . . ?
C00A C00B C00K 120.25(12) . . ?
C00K C00B H00B 119.9 . . ?
C00G C00C H00C 119.7 . . ?
C00G C00C C00H 120.50(12) . . ?
C00H C00C H00C 119.7 . . ?
C005 C00D C009 115.95(11) . . ?
C00E C00D C005 122.00(11) . . ?
C00E C00D C009 122.03(11) . . ?
O001 C00E C00H 110.85(10) . . ?
C00D C00E O001 121.87(11) . . ?
C00D C00E C00H 127.26(11) . . ?
C006 C00F H00F 119.4 . . ?
C006 C00F C00L 121.13(12) . . ?
C00L C00F H00F 119.4 . . ?
C00C C00G H00G 119.9 . . ?
C00K C00G C00C 120.11(12) . . ?
C00K C00G H00G 119.9 . . ?
C00A C00H C00E 121.93(11) . . ?
C00C C00H C00A 118.99(12) . . ?
C00C C00H C00E 119.06(11) . . ?
O003 C00I C008 115.71(11) . . ?
O003 C00I C00L 125.06(12) . . ?
C00L C00I C008 119.23(12) . . ?
C007 C00J H00D 108.4 . . ?
C007 C00J H00E 108.4 . . ?
C007 C00J C00M 115.58(10) . . ?
H00D C00J H00E 107.4 . . ?
C00M C00J H00D 108.4 . . ?
C00M C00J H00E 108.4 . . ?
C00B C00K H00K 120.0 . . ?
C00G C00K C00B 119.90(12) . . ?
C00G C00K H00K 120.0 . . ?
C00F C00L H00L 120.1 . . ?
C00I C00L C00F 119.78(12) . . ?
C00I C00L H00L 120.1 . . ?
O001 C00M C00J 109.55(10) . . ?
O001 C00M H00M 108.0 . . ?
O001 C00M C00N 109.71(10) . . ?
C00J C00M H00M 108.0 . . ?
C00N C00M C00J 113.32(11) . . ?
C00N C00M H00M 108.0 . . ?
C009 C00N H00H 110.4 . . ?
C009 C00N H00I 110.4 . . ?
C00M C00N C009 106.59(10) . . ?
C00M C00N H00H 110.4 . . ?
C00M C00N H00I 110.4 . . ?
H00H C00N H00I 108.6 . . ?
O002 C00O H00J 109.5 . . ?
O002 C00O H00N 109.5 . . ?
O002 C00O H00O 109.5 . . ?
H00J C00O H00N 109.5 . . ?
H00J C00O H00O 109.5 . . ?
H00N C00O H00O 109.5 . . ?
O003 C00P H00P 109.5 . . ?
O003 C00P H00Q 109.5 . . ?
O003 C00P H00R 109.5 . . ?
H00P C00P H00Q 109.5 . . ?
H00P C00P H00R 109.5 . . ?
H00Q C00P H00R 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 1.3589(14) . ?
O001 C00M 1.4639(15) . ?
O002 C008 1.3829(14) . ?
O002 C00O 1.4332(16) . ?
O003 C00I 1.3686(15) . ?
O003 C00P 1.4246(16) . ?
N004 C005 1.1518(16) . ?
C005 C00D 1.4225(17) . ?
C006 C007 1.4017(17) . ?
C006 C009 1.5114(17) . ?
C006 C00F 1.3847(18) . ?
C007 C008 1.3908(18) . ?
C007 C00J 1.5114(17) . ?
C008 C00I 1.4004(18) . ?
C009 H009 1.0000 . ?
C009 C00D 1.5234(17) . ?
C009 C00N 1.5305(17) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.3860(18) . ?
C00A C00H 1.3960(17) . ?
C00B H00B 0.9500 . ?
C00B C00K 1.3872(18) . ?
C00C H00C 0.9500 . ?
C00C C00G 1.3851(19) . ?
C00C C00H 1.3955(17) . ?
C00D C00E 1.3502(18) . ?
C00E C00H 1.4848(17) . ?
C00F H00F 0.9500 . ?
C00F C00L 1.3929(18) . ?
C00G H00G 0.9500 . ?
C00G C00K 1.3840(19) . ?
C00I C00L 1.3874(18) . ?
C00J H00D 0.9900 . ?
C00J H00E 0.9900 . ?
C00J C00M 1.5336(18) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00M H00M 1.0000 . ?
C00M C00N 1.5112(19) . ?
C00N H00H 0.9900 . ?
C00N H00I 0.9900 . ?
C00O H00J 0.9800 . ?
C00O H00N 0.9800 . ?
C00O H00O 0.9800 . ?
C00P H00P 0.9800 . ?
C00P H00Q 0.9800 . ?
C00P H00R 0.9800 . ?
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 C00E C00H C00A -147.75(12) . . . . ?
O001 C00E C00H C00C 30.80(15) . . . . ?
O001 C00M C00N C009 -64.74(13) . . . . ?
O002 C008 C00I O003 1.09(17) . . . . ?
O002 C008 C00I C00L -178.45(11) . . . . ?
O003 C00I C00L C00F -177.67(12) . . . . ?
C005 C00D C00E O001 -177.67(11) . . . . ?
C005 C00D C00E C00H 0.6(2) . . . . ?
C006 C007 C008 O002 176.99(10) . . . . ?
C006 C007 C008 C00I 0.12(18) . . . . ?
C006 C007 C00J C00M -8.17(17) . . . . ?
C006 C009 C00D C005 -87.74(13) . . . . ?
C006 C009 C00D C00E 93.88(14) . . . . ?
C006 C009 C00N C00M -65.45(13) . . . . ?
C006 C00F C00L C00I -0.6(2) . . . . ?
C007 C006 C009 C00D -81.44(13) . . . . ?
C007 C006 C009 C00N 37.45(15) . . . . ?
C007 C006 C00F C00L -0.89(19) . . . . ?
C007 C008 C00I O003 177.95(11) . . . . ?
C007 C008 C00I C00L -1.59(19) . . . . ?
C007 C00J C00M O001 100.62(12) . . . . ?
C007 C00J C00M C00N -22.26(15) . . . . ?
C008 C007 C00J C00M 170.31(11) . . . . ?
C008 C00I C00L C00F 1.8(2) . . . . ?
C009 C006 C007 C008 -178.57(11) . . . . ?
C009 C006 C007 C00J -0.09(17) . . . . ?
C009 C006 C00F C00L 178.79(11) . . . . ?
C009 C00D C00E O001 0.61(19) . . . . ?
C009 C00D C00E C00H 178.92(11) . . . . ?
C00A C00B C00K C00G -0.8(2) . . . . ?
C00B C00A C00H C00C 1.23(18) . . . . ?
C00B C00A C00H C00E 179.78(12) . . . . ?
C00C C00G C00K C00B 0.7(2) . . . . ?
C00D C009 C00N C00M 56.18(13) . . . . ?
C00D C00E C00H C00A 33.8(2) . . . . ?
C00D C00E C00H C00C -147.66(13) . . . . ?
C00E O001 C00M C00J -84.88(13) . . . . ?
C00E O001 C00M C00N 40.11(15) . . . . ?
C00F C006 C007 C008 1.12(18) . . . . ?
C00F C006 C007 C00J 179.61(11) . . . . ?
C00F C006 C009 C00D 98.87(14) . . . . ?
C00F C006 C009 C00N -142.24(12) . . . . ?
C00G C00C C00H C00A -1.28(18) . . . . ?
C00G C00C C00H C00E -179.87(11) . . . . ?
C00H C00A C00B C00K -0.23(19) . . . . ?
C00H C00C C00G C00K 0.32(19) . . . . ?
C00J C007 C008 O002 -1.53(17) . . . . ?
C00J C007 C008 C00I -178.41(11) . . . . ?
C00J C00M C00N C009 58.04(13) . . . . ?
C00M O001 C00E C00D -7.23(18) . . . . ?
C00M O001 C00E C00H 174.21(10) . . . . ?
C00N C009 C00D C005 151.93(11) . . . . ?
C00N C009 C00D C00E -26.44(16) . . . . ?
C00O O002 C008 C007 102.92(13) . . . . ?
C00O O002 C008 C00I -80.16(14) . . . . ?
C00P O003 C00I C008 -176.45(12) . . . . ?
C00P O003 C00I C00L 3.1(2) . . . . ?
