#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:09:28 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/34/7133436.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_7133436
loop_
_publ_author_name
'Meena, Shivam A.'
'Thakur, Deepika'
'Nandy, Abhijit'
'Ranjan, Rahul'
'Rai, Anubhav'
'Banerjee, Shibdas'
'Verma, Akhilesh K.'
_publ_section_title
;
 Transition-metal free, radical oxidation of 1,6-enyne cyclopropanation:
 synthesis of aza-bicyclo[4.1.0]heptane derivatives.
;
_journal_issue                   69
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9230
_journal_page_last               9233
_journal_paper_doi               10.1039/d4cc02639j
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C21 H17 N O4'
_chemical_formula_sum            'C21 H17 N O4'
_chemical_formula_weight         347.36
_chemical_name_systematic        SMT-366
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-12-02 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.036(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2969(17)
_cell_length_b                   6.8015(6)
_cell_length_c                   18.834(2)
_cell_measurement_reflns_used    4176
_cell_measurement_temperature    224(40)
_cell_measurement_theta_max      27.7640
_cell_measurement_theta_min      3.2550
_cell_volume                     1697.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.69a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      224(40)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.721
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  33.00   0.50    1.60    --   -5.21  16.00 104.00  102
  2  ω     -9.00  21.00   0.50    1.60    --    5.37 -77.00  90.00   60
  3  ω    -58.00 -24.00   0.50    1.60    --    5.37 -77.00  90.00   68
  4  ω    -23.00  21.00   0.50    1.60    --   -5.21 -99.00 -30.00   88
  5  ω     -7.00  26.00   0.50    1.60    --   -5.21 -99.00 -60.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0520922000
_diffrn_orient_matrix_UB_12      0.0209084000
_diffrn_orient_matrix_UB_13      -0.0104430000
_diffrn_orient_matrix_UB_21      -0.0055450000
_diffrn_orient_matrix_UB_22      0.0077910000
_diffrn_orient_matrix_UB_23      -0.0389298000
_diffrn_orient_matrix_UB_31      -0.0111235000
_diffrn_orient_matrix_UB_32      -0.1018721000
_diffrn_orient_matrix_UB_33      -0.0051310000
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.721
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10835
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.721
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.919
_diffrn_reflns_theta_min         3.214
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.69a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0543
_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)+(0.0477P)²+0.2903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2494
_reflns_number_total             3870
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc02639j2.cif
_cod_data_source_block           smt-366_auto
_cod_depositor_comments
'Adding full bibliography for 7133436--7133438.cif.'
_cod_database_code               7133436
_shelx_shelxl_version_number     2016/4
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     01-12-2023
_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.
;
_reflns_odcompleteness_completeness 94.43
_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 Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J),
 C00K(H00K), C00M(H00M), C00O(H00O)
2.c Idealised Me refined as rotating group:
 C00P(H00C,H00H,H00L), C00Q(H00N,H00P,H00Q)
;
_olex2_submission_original_sample_id SMT-366
_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 1.145
_oxdiff_exptl_absorpt_empirical_full_min 0.882
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O001 O 0.55962(11) 0.7289(2) 0.56277(9) 0.0479(4) Uani 1 1 d . . . . .
O002 O 0.79392(11) 0.2499(2) 0.59738(9) 0.0491(4) Uani 1 1 d . . . . .
O003 O 0.66018(11) 0.9344(2) 0.48753(9) 0.0504(4) Uani 1 1 d . . . . .
N004 N 0.67012(12) 0.4767(2) 0.57806(9) 0.0361(4) Uani 1 1 d . . . . .
O005 O 0.58351(19) 0.1851(3) 0.87028(12) 0.0811(6) Uani 1 1 d . . . . .
C006 C 0.62601(14) 0.6542(3) 0.54680(12) 0.0370(5) Uani 1 1 d . . . . .
C007 C 0.76847(14) 0.7464(3) 0.40743(11) 0.0360(4) Uani 1 1 d . . . . .
C008 C 0.64135(14) 0.3850(3) 0.63627(11) 0.0365(4) Uani 1 1 d . . . . .
C009 C 0.66926(14) 0.7585(3) 0.49324(11) 0.0356(4) Uani 1 1 d . . . . .
C00A C 0.71470(14) 0.6369(3) 0.44952(11) 0.0355(4) Uani 1 1 d . . . . .
C00B C 0.74314(14) 0.3776(3) 0.55688(12) 0.0376(5) Uani 1 1 d . . . . .
C00C C 0.58585(15) 0.2050(3) 0.74615(12) 0.0405(5) Uani 1 1 d . . . . .
C00D C 0.91675(16) 0.9069(3) 0.40460(13) 0.0429(5) Uani 1 1 d . . . . .
H00D H 0.985064 0.941295 0.429170 0.051 Uiso 1 1 calc R U . . .
C00E C 0.56756(15) 0.1135(3) 0.67609(12) 0.0413(5) Uani 1 1 d . . . . .
H00E H 0.536132 -0.010407 0.666176 0.050 Uiso 1 1 calc R U . . .
C00F C 0.86940(15) 0.8002(3) 0.44397(12) 0.0401(5) Uani 1 1 d . . . . .
H00F H 0.905145 0.764044 0.495234 0.048 Uiso 1 1 calc R U . . .
C00G C 0.59509(15) 0.2026(3) 0.62113(12) 0.0399(5) Uani 1 1 d . . . . .
H00G H 0.582589 0.140308 0.573903 0.048 Uiso 1 1 calc R U . . .
C00H C 0.75052(15) 0.4312(3) 0.48248(12) 0.0393(5) Uani 1 1 d . . . . .
C00I C 0.63289(15) 0.3890(3) 0.76048(12) 0.0427(5) Uani 1 1 d . . . . .
H00I H 0.645629 0.451706 0.807682 0.051 Uiso 1 1 calc R U . . .
C00J C 0.66069(15) 0.4791(3) 0.70583(12) 0.0420(5) Uani 1 1 d . . . . .
H00J H 0.692359 0.602775 0.715500 0.050 Uiso 1 1 calc R U . . .
C00K C 0.71706(16) 0.8037(3) 0.33242(13) 0.0454(5) Uani 1 1 d . . . . .
H00K H 0.648900 0.768770 0.307417 0.055 Uiso 1 1 calc R U . . .
C00L C 0.65290(16) 0.4536(3) 0.41482(13) 0.0446(5) Uani 1 1 d . . . . .
H00A H 0.590018 0.433335 0.423302 0.054 Uiso 1 1 calc R U . . .
H00B H 0.651138 0.409366 0.364817 0.054 Uiso 1 1 calc R U . . .
C00M C 0.86510(17) 0.9633(3) 0.32991(13) 0.0475(5) Uani 1 1 d . . . . .
H00M H 0.897868 1.036375 0.303694 0.057 Uiso 1 1 calc R U . . .
C00N C 0.55861(17) 0.1097(3) 0.80756(14) 0.0514(6) Uani 1 1 d . . . . .
C00O C 0.76493(18) 0.9122(3) 0.29364(14) 0.0537(6) Uani 1 1 d . . . . .
H00O H 0.729190 0.950831 0.242675 0.064 Uiso 1 1 calc R U . . .
C00P C 0.83887(18) 0.3382(3) 0.47006(15) 0.0534(6) Uani 1 1 d . . . . .
H00C H 0.838453 0.376955 0.420377 0.080 Uiso 1 1 calc R U . . .
H00H H 0.833826 0.196201 0.471992 0.080 Uiso 1 1 calc R U . . .
H00L H 0.901202 0.381518 0.509811 0.080 Uiso 1 1 calc R U . . .
C00Q C 0.5020(2) -0.0812(4) 0.79069(16) 0.0680(8) Uani 1 1 d . . . . .
H00N H 0.545451 -0.184407 0.784912 0.102 Uiso 1 1 calc R U . . .
H00P H 0.443108 -0.068854 0.743673 0.102 Uiso 1 1 calc R U . . .
H00Q H 0.480909 -0.113760 0.832561 0.102 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
C006 N004 C008 118.87(16) . . ?
C006 N004 C00B 124.00(17) . . ?
C00B N004 C008 117.13(15) . . ?
O001 C006 N004 122.31(19) . . ?
O001 C006 C009 120.96(18) . . ?
N004 C006 C009 116.67(16) . . ?
C00F C007 C00A 120.81(18) . . ?
C00K C007 C00A 120.07(18) . . ?
C00K C007 C00F 119.05(19) . . ?
C00G C008 N004 118.63(18) . . ?
C00G C008 C00J 121.18(19) . . ?
C00J C008 N004 120.19(17) . . ?
O003 C009 C006 117.39(18) . . ?
O003 C009 C00A 124.16(19) . . ?
C00A C009 C006 118.38(17) . . ?
C007 C00A C00H 120.52(16) . . ?
C007 C00A C00L 120.71(18) . . ?
C009 C00A C007 115.97(16) . . ?
C009 C00A C00H 115.69(17) . . ?
C009 C00A C00L 113.00(17) . . ?
C00L C00A C00H 58.75(13) . . ?
O002 C00B N004 119.79(19) . . ?
O002 C00B C00H 122.29(19) . . ?
N004 C00B C00H 117.86(17) . . ?
C00E C00C C00I 119.28(19) . . ?
C00E C00C C00N 121.8(2) . . ?
C00I C00C C00N 118.9(2) . . ?
C00F C00D H00D 119.6 . . ?
C00M C00D H00D 119.6 . . ?
C00M C00D C00F 120.8(2) . . ?
C00C C00E H00E 119.7 . . ?
C00G C00E C00C 120.65(19) . . ?
C00G C00E H00E 119.7 . . ?
C007 C00F H00F 120.1 . . ?
C00D C00F C007 119.8(2) . . ?
C00D C00F H00F 120.1 . . ?
C008 C00G H00G 120.4 . . ?
C00E C00G C008 119.3(2) . . ?
C00E C00G H00G 120.4 . . ?
C00B C00H C00A 118.14(17) . . ?
C00B C00H C00L 116.83(17) . . ?
C00B C00H C00P 113.75(18) . . ?
C00L C00H C00A 60.21(13) . . ?
C00L C00H C00P 118.46(19) . . ?
C00P C00H C00A 119.37(18) . . ?
C00C C00I H00I 119.8 . . ?
C00J C00I C00C 120.4(2) . . ?
C00J C00I H00I 119.8 . . ?
C008 C00J H00J 120.4 . . ?
C00I C00J C008 119.23(19) . . ?
C00I C00J H00J 120.4 . . ?
C007 C00K H00K 119.6 . . ?
C007 C00K C00O 120.7(2) . . ?
C00O C00K H00K 119.6 . . ?
C00A C00L H00A 117.7 . . ?
C00A C00L H00B 117.7 . . ?
C00H C00L C00A 61.05(13) . . ?
C00H C00L H00A 117.7 . . ?
C00H C00L H00B 117.7 . . ?
H00A C00L H00B 114.8 . . ?
C00D C00M H00M 120.2 . . ?
C00D C00M C00O 119.7(2) . . ?
C00O C00M H00M 120.2 . . ?
O005 C00N C00C 120.1(2) . . ?
O005 C00N C00Q 120.7(2) . . ?
C00C C00N C00Q 119.1(2) . . ?
C00K C00O H00O 120.0 . . ?
C00M C00O C00K 120.0(2) . . ?
C00M C00O H00O 120.0 . . ?
C00H C00P H00C 109.5 . . ?
C00H C00P H00H 109.5 . . ?
C00H C00P H00L 109.5 . . ?
H00C C00P H00H 109.5 . . ?
H00C C00P H00L 109.5 . . ?
H00H C00P H00L 109.5 . . ?
C00N C00Q H00N 109.5 . . ?
C00N C00Q H00P 109.5 . . ?
C00N C00Q H00Q 109.5 . . ?
H00N C00Q H00P 109.5 . . ?
H00N C00Q H00Q 109.5 . . ?
H00P C00Q H00Q 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 C006 1.210(2) . ?
O002 C00B 1.203(2) . ?
O003 C009 1.204(2) . ?
N004 C006 1.387(2) . ?
N004 C008 1.449(2) . ?
N004 C00B 1.420(3) . ?
O005 C00N 1.212(3) . ?
C006 C009 1.540(3) . ?
C007 C00A 1.494(3) . ?
C007 C00F 1.395(3) . ?
C007 C00K 1.382(3) . ?
C008 C00G 1.384(3) . ?
C008 C00J 1.389(3) . ?
C009 C00A 1.478(3) . ?
C00A C00H 1.539(3) . ?
C00A C00L 1.526(3) . ?
C00B C00H 1.489(3) . ?
C00C C00E 1.392(3) . ?
C00C C00I 1.398(3) . ?
C00C C00N 1.499(3) . ?
C00D H00D 0.9400 . ?
C00D C00F 1.382(3) . ?
C00D C00M 1.376(3) . ?
C00E H00E 0.9400 . ?
C00E C00G 1.378(3) . ?
C00F H00F 0.9400 . ?
C00G H00G 0.9400 . ?
C00H C00L 1.503(3) . ?
C00H C00P 1.507(3) . ?
C00I H00I 0.9400 . ?
C00I C00J 1.378(3) . ?
C00J H00J 0.9400 . ?
C00K H00K 0.9400 . ?
C00K C00O 1.386(3) . ?
C00L H00A 0.9800 . ?
C00L H00B 0.9800 . ?
C00M H00M 0.9400 . ?
C00M C00O 1.380(3) . ?
C00N C00Q 1.499(3) . ?
C00O H00O 0.9400 . ?
C00P H00C 0.9700 . ?
C00P H00H 0.9700 . ?
C00P H00L 0.9700 . ?
C00Q H00N 0.9700 . ?
C00Q H00P 0.9700 . ?
C00Q H00Q 0.9700 . ?
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 C006 C009 O003 23.1(3) . . . . ?
O001 C006 C009 C00A -154.08(18) . . . . ?
O002 C00B C00H C00A -157.90(18) . . . . ?
O002 C00B C00H C00L 133.3(2) . . . . ?
O002 C00B C00H C00P -10.4(3) . . . . ?
O003 C009 C00A C007 11.5(3) . . . . ?
O003 C009 C00A C00H 160.97(18) . . . . ?
O003 C009 C00A C00L -133.9(2) . . . . ?
N004 C006 C009 O003 -154.01(18) . . . . ?
N004 C006 C009 C00A 28.8(2) . . . . ?
N004 C008 C00G C00E 179.82(17) . . . . ?
N004 C008 C00J C00I -179.85(18) . . . . ?
N004 C00B C00H C00A 24.9(3) . . . . ?
N004 C00B C00H C00L -44.0(2) . . . . ?
N004 C00B C00H C00P 172.31(17) . . . . ?
C006 N004 C008 C00G 117.5(2) . . . . ?
C006 N004 C008 C00J -62.8(2) . . . . ?
C006 N004 C00B O002 163.49(18) . . . . ?
C006 N004 C00B C00H -19.2(3) . . . . ?
C006 C009 C00A C007 -171.50(16) . . . . ?
C006 C009 C00A C00H -22.1(2) . . . . ?
C006 C009 C00A C00L 43.0(2) . . . . ?
C007 C00A C00H C00B 143.92(19) . . . . ?
C007 C00A C00H C00L -109.6(2) . . . . ?
C007 C00A C00H C00P -1.7(3) . . . . ?
C007 C00A C00L C00H 109.30(19) . . . . ?
C007 C00K C00O C00M 0.2(3) . . . . ?
C008 N004 C006 O001 -4.9(3) . . . . ?
C008 N004 C006 C009 172.15(16) . . . . ?
C008 N004 C00B O002 -16.1(3) . . . . ?
C008 N004 C00B C00H 161.17(17) . . . . ?
C009 C00A C00H C00B -4.0(2) . . . . ?
C009 C00A C00H C00L 102.44(19) . . . . ?
C009 C00A C00H C00P -149.6(2) . . . . ?
C009 C00A C00L C00H -107.05(19) . . . . ?
C00A C007 C00F C00D -177.96(17) . . . . ?
C00A C007 C00K C00O 177.4(2) . . . . ?
C00B N004 C006 O001 175.47(18) . . . . ?
C00B N004 C006 C009 -7.5(3) . . . . ?
C00B N004 C008 C00G -62.8(2) . . . . ?
C00B N004 C008 C00J 116.8(2) . . . . ?
C00B C00H C00L C00A 108.63(19) . . . . ?
C00C C00E C00G C008 0.0(3) . . . . ?
C00C C00I C00J C008 0.1(3) . . . . ?
C00D C00M C00O C00K -0.3(3) . . . . ?
C00E C00C C00I C00J 0.1(3) . . . . ?
C00E C00C C00N O005 173.5(2) . . . . ?
C00E C00C C00N C00Q -5.5(3) . . . . ?
C00F C007 C00A C009 85.8(2) . . . . ?
C00F C007 C00A C00H -62.0(3) . . . . ?
C00F C007 C00A C00L -131.5(2) . . . . ?
C00F C007 C00K C00O 0.4(3) . . . . ?
C00F C00D C00M C00O -0.3(3) . . . . ?
C00G C008 C00J C00I -0.2(3) . . . . ?
C00I C00C C00E C00G -0.2(3) . . . . ?
C00I C00C C00N O005 -5.1(3) . . . . ?
C00I C00C C00N C00Q 176.0(2) . . . . ?
C00J C008 C00G C00E 0.2(3) . . . . ?
C00K C007 C00A C009 -91.2(2) . . . . ?
C00K C007 C00A C00H 121.0(2) . . . . ?
C00K C007 C00A C00L 51.5(3) . . . . ?
C00K C007 C00F C00D -0.9(3) . . . . ?
C00L C00A C00H C00B -106.5(2) . . . . ?
C00L C00A C00H C00P 107.9(2) . . . . ?
C00M C00D C00F C007 0.9(3) . . . . ?
C00N C00C C00E C00G -178.75(19) . . . . ?
C00N C00C C00I C00J 178.76(19) . . . . ?
C00P C00H C00L C00A -109.4(2) . . . . ?
