#------------------------------------------------------------------------------
#$Date: 2024-07-05 16:13:00 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/30/7133005.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_7133005
loop_
_publ_author_name
'Kumar, Dharmendra'
'Unnikrishnan, Urmila'
'Kuram, Malleswara Rao'
_publ_section_title
;
 Facile access to C-substituted piperazin-2-ones and mianserin
 derivative enabled by chemoselective carbene insertion and cyclization
 cascade.
;
_journal_issue                   44
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5691
_journal_page_last               5694
_journal_paper_doi               10.1039/d4cc00959b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C23 H22 N2 O'
_chemical_formula_sum            'C23 H22 N2 O'
_chemical_formula_weight         342.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-12-26 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0123(6)
_cell_length_b                   18.3467(8)
_cell_length_c                   10.1070(4)
_cell_measurement_reflns_used    3751
_cell_measurement_temperature    295.00(10)
_cell_measurement_theta_max      75.6450
_cell_measurement_theta_min      2.3920
_cell_volume                     1856.58(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.88a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.886
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -157.00 -90.00   0.50    0.17    --  -91.75 -44.00 -90.00  134
  2  ω   -142.00 -95.00   0.50    0.17    --  -91.75-111.00  46.00   94
  3  ω    -18.00  10.00   0.50    0.05    --  -47.33  19.00 150.00   56
  4  ω    -20.00  28.00   0.50    0.05    --  -47.33  19.00   0.00   96
  5  ω    -77.00 -17.00   0.50    0.05    --  -47.33 125.00-180.00  120
  6  ω   -162.00 -87.00   0.50    0.17    --  -91.75 -99.00-180.00  150
  7  ω    -77.00 -51.00   0.50    0.17    --  -91.75 111.00 140.00   52
  8  ω     38.00  64.00   0.50    0.17    --  109.61 -57.00 120.00   52
  9  ω     43.00  68.00   0.50    0.17    --  109.61 -57.00 -90.00   50
 10  ω     38.00  68.00   0.50    0.17    --  109.61 -57.00  60.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1298363000
_diffrn_orient_matrix_UB_12      -0.0446907000
_diffrn_orient_matrix_UB_13      -0.0097051000
_diffrn_orient_matrix_UB_21      -0.0251992000
_diffrn_orient_matrix_UB_22      0.0121625000
_diffrn_orient_matrix_UB_23      0.1487031000
_diffrn_orient_matrix_UB_31      -0.0785181000
_diffrn_orient_matrix_UB_32      0.0700952000
_diffrn_orient_matrix_UB_33      -0.0319403000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 1.886
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5512
_diffrn_reflns_point_group_measured_fraction_full 1.759
_diffrn_reflns_point_group_measured_fraction_max 0.677
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.889
_diffrn_reflns_theta_min         2.408
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.88a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull yellowish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       irregular
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.095
_refine_diff_density_min         -0.099
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details
;
 Flack x determined using 790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(3)
_refine_ls_extinction_coef       0.0055(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0359
_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)+(0.0489P)²+0.0522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0956
_reflns_Friedel_coverage         0.583
_reflns_Friedel_fraction_full    0.614
_reflns_Friedel_fraction_max     0.531
_reflns_number_gt                2384
_reflns_number_total             2664
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00959b2.cif
_cod_data_source_block           xrf070623c_auto
_cod_depositor_comments          'Adding full bibliography for 7133005.cif.'
_cod_database_code               7133005
_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   0.917
_shelx_estimated_absorpt_t_min   0.896
_reflns_odcompleteness_completeness 88.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C006(H006)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00D,H00E), C00G(H00G,H00H), C00I(H00J,H00K)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00A(H00A), C00B(H00B), C00C(H00C), C00E(H00F),
 C00H(H00I), C00J(H00L), C00K(H00M), C00L(H00N), C00M(H00O), C00N(H00P),
 C00O(H00Q), C00P(H00R), C00Q(H00S)
;
_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 1.884
_oxdiff_exptl_absorpt_empirical_full_min 0.473
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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 0.6024(2) 0.74136(12) 0.27430(18) 0.0738(6) Uani 1 1 d . . . . .
N002 N 0.5978(2) 0.74603(10) 0.4984(2) 0.0556(5) Uani 1 1 d . . . . .
N003 N 0.4294(2) 0.62334(10) 0.4895(2) 0.0581(5) Uani 1 1 d . . . . .
C004 C 0.5515(3) 0.72443(12) 0.3805(3) 0.0551(6) Uani 1 1 d . . . . .
C005 C 0.3030(3) 0.72834(12) 0.3916(2) 0.0525(5) Uani 1 1 d . . . . .
C006 C 0.4251(3) 0.67792(12) 0.3847(3) 0.0527(5) Uani 1 1 d . . . . .
H006 H 0.419906 0.651621 0.300452 0.063 Uiso 1 1 calc R U . . .
C007 C 0.2954(3) 0.79059(14) 0.3144(3) 0.0652(7) Uani 1 1 d . . . . .
H007 H 0.364795 0.801798 0.256699 0.078 Uiso 1 1 calc R U . . .
C008 C 0.1964(3) 0.71292(16) 0.4745(3) 0.0691(7) Uani 1 1 d . . . . .
H008 H 0.198260 0.670984 0.526142 0.083 Uiso 1 1 calc R U . . .
C009 C 0.3951(3) 0.55095(13) 0.4625(2) 0.0563(6) Uani 1 1 d . . . . .
C00A C 0.2749(4) 0.46085(16) 0.3369(3) 0.0796(9) Uani 1 1 d . . . . .
H00A H 0.216432 0.449656 0.268291 0.096 Uiso 1 1 calc R U . . .
C00B C 0.1857(4) 0.83631(15) 0.3220(4) 0.0800(9) Uani 1 1 d . . . . .
H00B H 0.182191 0.877998 0.269777 0.096 Uiso 1 1 calc R U . . .
C00C C 0.3081(3) 0.53303(15) 0.3606(3) 0.0692(7) Uani 1 1 d . . . . .
H00C H 0.271913 0.569637 0.308030 0.083 Uiso 1 1 calc R U . . .
C00D C 0.7097(3) 0.79605(14) 0.5107(3) 0.0645(7) Uani 1 1 d . . . . .
H00D H 0.750016 0.803199 0.424406 0.077 Uiso 1 1 calc R U . . .
H00E H 0.776536 0.774831 0.568461 0.077 Uiso 1 1 calc R U . . .
C00E C 0.4465(4) 0.49400(14) 0.5392(3) 0.0693(8) Uani 1 1 d . . . . .
H00F H 0.505274 0.504224 0.607964 0.083 Uiso 1 1 calc R U . . .
C00F C 0.6666(3) 0.86920(14) 0.5659(3) 0.0625(7) Uani 1 1 d . . . . .
C00G C 0.5086(3) 0.63891(14) 0.6067(2) 0.0625(7) Uani 1 1 d . . . . .
H00G H 0.593550 0.613662 0.601080 0.075 Uiso 1 1 calc R U . . .
H00H H 0.462100 0.621540 0.684760 0.075 Uiso 1 1 calc R U . . .
C00H C 0.0874(4) 0.75897(18) 0.4815(3) 0.0797(9) Uani 1 1 d . . . . .
H00I H 0.017013 0.747900 0.538122 0.096 Uiso 1 1 calc R U . . .
C00I C 0.5324(3) 0.71966(15) 0.6182(3) 0.0641(7) Uani 1 1 d . . . . .
H00J H 0.447907 0.744709 0.630298 0.077 Uiso 1 1 calc R U . . .
H00K H 0.588189 0.729647 0.694547 0.077 Uiso 1 1 calc R U . . .
C00J C 0.0822(4) 0.82059(16) 0.4059(4) 0.0804(9) Uani 1 1 d . . . . .
H00L H 0.008975 0.851637 0.411358 0.096 Uiso 1 1 calc R U . . .
C00K C 0.7332(4) 0.89951(15) 0.6718(3) 0.0770(9) Uani 1 1 d . . . . .
H00M H 0.804806 0.874929 0.709774 0.092 Uiso 1 1 calc R U . . .
C00L C 0.3263(4) 0.40603(16) 0.4121(3) 0.0813(10) Uani 1 1 d . . . . .
H00N H 0.304268 0.357755 0.394445 0.098 Uiso 1 1 calc R U . . .
C00M C 0.4105(4) 0.42284(16) 0.5136(3) 0.0797(9) Uani 1 1 d . . . . .
H00O H 0.444338 0.385680 0.566495 0.096 Uiso 1 1 calc R U . . .
C00N C 0.5600(4) 0.90639(17) 0.5125(4) 0.0841(9) Uani 1 1 d . . . . .
H00P H 0.513359 0.886240 0.441835 0.101 Uiso 1 1 calc R U . . .
C00O C 0.5216(5) 0.97328(18) 0.5625(4) 0.1011(13) Uani 1 1 d . . . . .
H00Q H 0.449630 0.997981 0.525388 0.121 Uiso 1 1 calc R U . . .
C00P C 0.6940(6) 0.96645(19) 0.7218(5) 0.1030(13) Uani 1 1 d . . . . .
H00R H 0.739209 0.986452 0.793465 0.124 Uiso 1 1 calc R U . . .
C00Q C 0.5899(5) 1.00314(19) 0.6669(5) 0.1045(14) Uani 1 1 d . . . . .
H00S H 0.564990 1.048418 0.700134 0.125 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 0.0181 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
C004 N002 C00D 121.9(2) . . ?
C004 N002 C00I 119.1(2) . . ?
C00D N002 C00I 119.0(2) . . ?
C009 N003 C006 120.2(2) . . ?
C009 N003 C00G 118.7(2) . . ?
C00G N003 C006 118.25(19) . . ?
O001 C004 N002 124.1(3) . . ?
O001 C004 C006 120.6(2) . . ?
N002 C004 C006 115.3(2) . . ?
C007 C005 C006 121.0(2) . . ?
C007 C005 C008 117.8(3) . . ?
C008 C005 C006 121.2(2) . . ?
N003 C006 C004 112.3(2) . . ?
N003 C006 C005 113.9(2) . . ?
N003 C006 H006 107.1 . . ?
C004 C006 C005 108.96(18) . . ?
C004 C006 H006 107.1 . . ?
C005 C006 H006 107.1 . . ?
C005 C007 H007 119.6 . . ?
C00B C007 C005 120.8(3) . . ?
C00B C007 H007 119.6 . . ?
C005 C008 H008 119.5 . . ?
C00H C008 C005 121.0(3) . . ?
C00H C008 H008 119.5 . . ?
N003 C009 C00E 120.7(2) . . ?
C00C C009 N003 121.6(2) . . ?
C00C C009 C00E 117.7(2) . . ?
C00C C00A H00A 119.4 . . ?
C00L C00A H00A 119.4 . . ?
C00L C00A C00C 121.2(3) . . ?
C007 C00B H00B 119.8 . . ?
C00J C00B C007 120.5(3) . . ?
C00J C00B H00B 119.8 . . ?
C009 C00C H00C 119.8 . . ?
C00A C00C C009 120.4(3) . . ?
C00A C00C H00C 119.8 . . ?
N002 C00D H00D 109.3 . . ?
N002 C00D H00E 109.3 . . ?
N002 C00D C00F 111.8(2) . . ?
H00D C00D H00E 107.9 . . ?
C00F C00D H00D 109.3 . . ?
C00F C00D H00E 109.3 . . ?
C009 C00E H00F 119.8 . . ?
C00M C00E C009 120.5(3) . . ?
C00M C00E H00F 119.8 . . ?
C00K C00F C00D 120.4(3) . . ?
C00N C00F C00D 121.0(3) . . ?
C00N C00F C00K 118.7(3) . . ?
N003 C00G H00G 109.7 . . ?
N003 C00G H00H 109.7 . . ?
N003 C00G C00I 110.0(2) . . ?
H00G C00G H00H 108.2 . . ?
C00I C00G H00G 109.7 . . ?
C00I C00G H00H 109.7 . . ?
C008 C00H H00I 119.8 . . ?
C00J C00H C008 120.5(3) . . ?
C00J C00H H00I 119.8 . . ?
N002 C00I C00G 109.4(2) . . ?
N002 C00I H00J 109.8 . . ?
N002 C00I H00K 109.8 . . ?
C00G C00I H00J 109.8 . . ?
C00G C00I H00K 109.8 . . ?
H00J C00I H00K 108.2 . . ?
C00B C00J H00L 120.3 . . ?
C00H C00J C00B 119.5(3) . . ?
C00H C00J H00L 120.3 . . ?
C00F C00K H00M 119.9 . . ?
C00F C00K C00P 120.3(4) . . ?
C00P C00K H00M 119.9 . . ?
C00A C00L H00N 120.4 . . ?
C00A C00L C00M 119.1(3) . . ?
C00M C00L H00N 120.4 . . ?
C00E C00M H00O 119.4 . . ?
C00L C00M C00E 121.1(3) . . ?
C00L C00M H00O 119.4 . . ?
C00F C00N H00P 119.6 . . ?
C00F C00N C00O 120.8(3) . . ?
C00O C00N H00P 119.6 . . ?
C00N C00O H00Q 120.1 . . ?
C00Q C00O C00N 119.8(4) . . ?
C00Q C00O H00Q 120.1 . . ?
C00K C00P H00R 119.7 . . ?
C00Q C00P C00K 120.5(4) . . ?
C00Q C00P H00R 119.7 . . ?
C00O C00Q H00S 120.1 . . ?
C00P C00Q C00O 119.9(3) . . ?
C00P C00Q H00S 120.1 . . ?
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 C004 1.228(3) . ?
N002 C004 1.339(3) . ?
N002 C00D 1.454(3) . ?
N002 C00I 1.459(4) . ?
N003 C006 1.458(3) . ?
N003 C009 1.399(3) . ?
N003 C00G 1.454(3) . ?
C004 C006 1.528(4) . ?
C005 C006 1.534(3) . ?
C005 C007 1.386(4) . ?
C005 C008 1.386(4) . ?
C006 H006 0.9800 . ?
C007 H007 0.9300 . ?
C007 C00B 1.384(5) . ?
C008 H008 0.9300 . ?
C008 C00H 1.382(4) . ?
C009 C00C 1.388(4) . ?
C009 C00E 1.399(4) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.386(4) . ?
C00A C00L 1.362(5) . ?
C00B H00B 0.9300 . ?
C00B C00J 1.370(6) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9700 . ?
C00D H00E 0.9700 . ?
C00D C00F 1.516(4) . ?
C00E H00F 0.9300 . ?
C00E C00M 1.379(4) . ?
C00F C00K 1.378(4) . ?
C00F C00N 1.377(5) . ?
C00G H00G 0.9700 . ?
C00G H00H 0.9700 . ?
C00G C00I 1.505(4) . ?
C00H H00I 0.9300 . ?
C00H C00J 1.365(5) . ?
C00I H00J 0.9700 . ?
C00I H00K 0.9700 . ?
C00J H00L 0.9300 . ?
C00K H00M 0.9300 . ?
C00K C00P 1.385(5) . ?
C00L H00N 0.9300 . ?
C00L C00M 1.364(5) . ?
C00M H00O 0.9300 . ?
C00N H00P 0.9300 . ?
C00N C00O 1.382(5) . ?
C00O H00Q 0.9300 . ?
C00O C00Q 1.372(6) . ?
C00P H00R 0.9300 . ?
C00P C00Q 1.359(6) . ?
C00Q H00S 0.9300 . ?
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 C004 C006 N003 139.2(2) . . . . ?
O001 C004 C006 C005 -93.7(3) . . . . ?
N002 C004 C006 N003 -42.6(3) . . . . ?
N002 C004 C006 C005 84.5(2) . . . . ?
N002 C00D C00F C00K 129.2(3) . . . . ?
N002 C00D C00F C00N -50.3(4) . . . . ?
N003 C009 C00C C00A -179.4(3) . . . . ?
N003 C009 C00E C00M 178.9(3) . . . . ?
N003 C00G C00I N002 -57.2(3) . . . . ?
C004 N002 C00D C00F 112.0(3) . . . . ?
C004 N002 C00I C00G 45.6(3) . . . . ?
C005 C007 C00B C00J -0.3(5) . . . . ?
C005 C008 C00H C00J 0.4(5) . . . . ?
C006 N003 C009 C00C -26.6(4) . . . . ?
C006 N003 C009 C00E 154.3(3) . . . . ?
C006 N003 C00G C00I 20.1(4) . . . . ?
C006 C005 C007 C00B -179.3(3) . . . . ?
C006 C005 C008 C00H 179.2(3) . . . . ?
C007 C005 C006 N003 168.7(2) . . . . ?
C007 C005 C006 C004 42.5(3) . . . . ?
C007 C005 C008 C00H -1.2(4) . . . . ?
C007 C00B C00J C00H -0.6(5) . . . . ?
C008 C005 C006 N003 -11.8(3) . . . . ?
C008 C005 C006 C004 -138.0(3) . . . . ?
C008 C005 C007 C00B 1.1(4) . . . . ?
C008 C00H C00J C00B 0.5(5) . . . . ?
C009 N003 C006 C004 -132.3(2) . . . . ?
C009 N003 C006 C005 103.3(3) . . . . ?
C009 N003 C00G C00I -179.1(2) . . . . ?
C009 C00E C00M C00L 1.1(5) . . . . ?
C00A C00L C00M C00E -1.4(5) . . . . ?
C00C C009 C00E C00M -0.3(4) . . . . ?
C00C C00A C00L C00M 0.9(5) . . . . ?
C00D N002 C004 O001 3.9(4) . . . . ?
C00D N002 C004 C006 -174.2(2) . . . . ?
C00D N002 C00I C00G -135.5(3) . . . . ?
C00D C00F C00K C00P 179.8(3) . . . . ?
C00D C00F C00N C00O -179.6(3) . . . . ?
C00E C009 C00C C00A -0.3(4) . . . . ?
C00F C00K C00P C00Q -0.3(6) . . . . ?
C00F C00N C00O C00Q -0.2(7) . . . . ?
C00G N003 C006 C004 28.2(3) . . . . ?
C00G N003 C006 C005 -96.2(3) . . . . ?
C00G N003 C009 C00C 173.0(3) . . . . ?
C00G N003 C009 C00E -6.1(4) . . . . ?
C00I N002 C004 O001 -177.3(3) . . . . ?
C00I N002 C004 C006 4.7(3) . . . . ?
C00I N002 C00D C00F -66.8(3) . . . . ?
C00K C00F C00N C00O 0.9(5) . . . . ?
C00K C00P C00Q C00O 1.0(7) . . . . ?
C00L C00A C00C C009 0.0(5) . . . . ?
C00N C00F C00K C00P -0.7(5) . . . . ?
C00N C00O C00Q C00P -0.8(7) . . . . ?
