#------------------------------------------------------------------------------
#$Date: 2021-12-07 05:38:17 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061018.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_7061018
loop_
_publ_author_name
'Capozzi, Maria Annunziata M.'
'Alvarez-Larena, Angel'
'Piniella Febrer, Joan F.'
'Cardellicchio, Cosimo'
_publ_section_title
;
 A combined structural and computational investigation of
 aminobenzylnaphthol compounds derived from the Betti reaction using
 valine methyl ester
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20735
_journal_page_last               20742
_journal_paper_doi               10.1039/D1NJ03538J
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration sym
_chemical_formula_moiety         'C23 H24 Cl N O3'
_chemical_formula_sum            'C23 H24 Cl N O3'
_chemical_formula_weight         397.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-03-22 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.750(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5094(5)
_cell_length_b                   18.3294(9)
_cell_length_c                   12.3185(6)
_cell_measurement_reflns_used    5965
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      42.63
_cell_measurement_theta_min      4.44
_cell_volume                     2132.25(19)
_computing_cell_refinement       'SAINT 5.0 (Bruker)'
_computing_data_collection       'SMART 5.6 (Bruker)'
_computing_data_reduction        'SAINT 5.0 (Bruker)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXTL-NT 6.1 (Bruker)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.13
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker SMART-APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17187
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.749
_diffrn_reflns_theta_min         1.665
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2.05'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.027
_refine_ls_abs_structure_details
;
 Flack x determined using 2713 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.047(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         9787
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0447
_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)+(0.0556P)²+0.1398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.845
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.836
_reflns_number_gt                7310
_reflns_number_total             9787
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03538j2.cif
_cod_data_source_block           tc5
_cod_depositor_comments
'Adding full bibliography for 7061017--7061021.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7061018
_shelx_shelxl_version_number     2016/6
_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_min   0.920
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
C101 C 0.3337(3) 0.53057(17) 0.8844(2) 0.0555(7) Uani 1 1 d . . . . .
H101 H 0.385114 0.547945 0.825014 0.067 Uiso 1 1 calc R U . . .
C102 C 0.2651(3) 0.59585(16) 0.9314(2) 0.0579(7) Uani 1 1 d . . . . .
C103 C 0.2379(4) 0.5972(2) 1.0393(3) 0.0743(9) Uani 1 1 d . . . . .
O101 O 0.2721(4) 0.54072(16) 1.1090(2) 0.0974(9) Uani 1 1 d . . . . .
H12O H 0.338(6) 0.508(3) 1.080(5) 0.146 Uiso 1 1 d . U . . .
C104 C 0.1716(5) 0.6576(2) 1.0823(4) 0.0945(13) Uani 1 1 d . . . . .
H104 H 0.153176 0.657151 1.154805 0.113 Uiso 1 1 calc R U . . .
C105 C 0.1349(5) 0.7159(2) 1.0189(4) 0.0919(12) Uani 1 1 d . . . . .
H105 H 0.093917 0.755902 1.049292 0.110 Uiso 1 1 calc R U . . .
C106 C 0.1568(4) 0.71810(19) 0.9079(3) 0.0741(9) Uani 1 1 d . . . . .
C107 C 0.1216(4) 0.7791(2) 0.8422(4) 0.0907(12) Uani 1 1 d . . . . .
H107 H 0.084189 0.820101 0.872748 0.109 Uiso 1 1 calc R U . . .
C108 C 0.1410(5) 0.7798(2) 0.7345(4) 0.0958(13) Uani 1 1 d . . . . .
H108 H 0.116305 0.820907 0.692295 0.115 Uiso 1 1 calc R U . . .
C109 C 0.1974(5) 0.7194(2) 0.6877(3) 0.0857(11) Uani 1 1 d . . . . .
H109 H 0.209461 0.719785 0.613904 0.103 Uiso 1 1 calc R U . . .
C110 C 0.2354(4) 0.65904(19) 0.7501(3) 0.0681(9) Uani 1 1 d . . . . .
H110 H 0.272243 0.618685 0.717430 0.082 Uiso 1 1 calc R U . . .
C111 C 0.2203(3) 0.65659(17) 0.8624(3) 0.0589(7) Uani 1 1 d . . . . .
C112 C 0.2294(3) 0.47266(16) 0.8377(2) 0.0529(6) Uani 1 1 d D . . . .
C113 C 0.0901(3) 0.46962(18) 0.8606(3) 0.0657(8) Uani 1 1 d D . . . .
H113 H 0.056891 0.505565 0.904373 0.079 Uiso 1 1 calc R U . . .
C114 C -0.0002(3) 0.41459(18) 0.8202(3) 0.0690(8) Uani 1 1 d D . . . .
H114 H -0.093697 0.413902 0.835447 0.083 Uiso 1 1 calc R U . . .
C115 C 0.0498(3) 0.36066(17) 0.7568(3) 0.0628(8) Uani 1 1 d D . . . .
Cl11 Cl -0.06085(11) 0.28996(6) 0.70641(9) 0.0905(3) Uani 1 1 d . . . . .
C116 C 0.1871(3) 0.36229(18) 0.7316(3) 0.0650(8) Uani 1 1 d D . . . .
H116 H 0.220006 0.326012 0.688232 0.078 Uiso 1 1 calc R U . . .
C117 C 0.2752(3) 0.41824(17) 0.7714(2) 0.0627(8) Uani 1 1 d D . . . .
H117 H 0.367508 0.419672 0.753536 0.075 Uiso 1 1 calc R U . . .
N101 N 0.4382(3) 0.49552(16) 0.9678(2) 0.0601(6) Uani 1 1 d . . . . .
H11N H 0.456(4) 0.450(2) 0.944(3) 0.072 Uiso 1 1 d . U . . .
C118 C 0.5742(3) 0.53346(19) 0.9875(3) 0.0632(8) Uani 1 1 d . . . . .
H118 H 0.558474 0.582292 1.016094 0.076 Uiso 1 1 calc R U . . .
C119 C 0.6764(4) 0.4905(3) 1.0737(3) 0.0881(11) Uani 1 1 d . . . . .
H119 H 0.693918 0.442470 1.043007 0.106 Uiso 1 1 calc R U . . .
C120 C 0.6132(5) 0.4790(3) 1.1791(4) 0.1070(14) Uani 1 1 d . . . . .
H12D H 0.684230 0.459991 1.233601 0.161 Uiso 1 1 calc R U . . .
H12E H 0.536071 0.445072 1.167222 0.161 Uiso 1 1 calc R U . . .
H12F H 0.579055 0.524731 1.203684 0.161 Uiso 1 1 calc R U . . .
C121 C 0.8174(5) 0.5304(4) 1.0943(4) 0.129(2) Uani 1 1 d . . . . .
H12A H 0.800961 0.580518 1.111580 0.193 Uiso 1 1 calc R U . . .
H12B H 0.865294 0.527918 1.030024 0.193 Uiso 1 1 calc R U . . .
H12C H 0.874952 0.507905 1.154407 0.193 Uiso 1 1 calc R U . . .
C122 C 0.6437(3) 0.5408(2) 0.8831(3) 0.0688(9) Uani 1 1 d . . . . .
O102 O 0.6520(3) 0.49243(17) 0.8194(2) 0.0931(8) Uani 1 1 d . . . . .
O103 O 0.6958(3) 0.60706(16) 0.8727(3) 0.0970(8) Uani 1 1 d . . . . .
C123 C 0.7703(6) 0.6196(4) 0.7779(5) 0.134(2) Uani 1 1 d . . . . .
H12G H 0.836717 0.580824 0.771782 0.201 Uiso 1 1 calc R U . . .
H12H H 0.820009 0.665242 0.786195 0.201 Uiso 1 1 calc R U . . .
H12I H 0.703399 0.621105 0.713234 0.201 Uiso 1 1 calc R U . . .
C201 C 0.2838(3) 0.36457(16) 0.3656(2) 0.0518(6) Uani 1 1 d . . . . .
H201 H 0.183322 0.353648 0.368125 0.062 Uiso 1 1 calc R U . . .
C202 C 0.3672(3) 0.32756(17) 0.4636(2) 0.0533(6) Uani 1 1 d . . . . .
C203 C 0.4963(3) 0.3554(2) 0.5075(3) 0.0671(8) Uani 1 1 d . . . . .
O201 O 0.5566(2) 0.41421(17) 0.4658(3) 0.0930(9) Uani 1 1 d . . . . .
H22O H 0.491(6) 0.441(3) 0.432(5) 0.139 Uiso 1 1 d . U . . .
C204 C 0.5712(4) 0.3235(2) 0.6013(3) 0.0812(10) Uani 1 1 d . . . . .
H204 H 0.656728 0.343827 0.631137 0.097 Uiso 1 1 calc R U . . .
C205 C 0.5216(4) 0.2646(2) 0.6480(3) 0.0752(10) Uani 1 1 d . . . . .
H205 H 0.572272 0.244950 0.710350 0.090 Uiso 1 1 calc R U . . .
C206 C 0.3927(4) 0.23178(18) 0.6038(3) 0.0635(8) Uani 1 1 d . . . . .
C207 C 0.3386(5) 0.1696(2) 0.6531(3) 0.0765(10) Uani 1 1 d . . . . .
H207 H 0.389481 0.149185 0.714812 0.092 Uiso 1 1 calc R U . . .
C208 C 0.2158(6) 0.1398(2) 0.6121(3) 0.0914(13) Uani 1 1 d . . . . .
H208 H 0.180186 0.099879 0.646686 0.110 Uiso 1 1 calc R U . . .
C209 C 0.1398(5) 0.1686(2) 0.5169(3) 0.0843(11) Uani 1 1 d . . . . .
H209 H 0.056066 0.146383 0.487331 0.101 Uiso 1 1 calc R U . . .
C210 C 0.1876(4) 0.22866(18) 0.4674(3) 0.0644(8) Uani 1 1 d . . . . .
H210 H 0.135518 0.247158 0.404803 0.077 Uiso 1 1 calc R U . . .
C211 C 0.3147(3) 0.26316(16) 0.5096(2) 0.0536(7) Uani 1 1 d . . . . .
C212 C 0.3225(3) 0.33828(15) 0.2558(2) 0.0530(7) Uani 1 1 d D . . . .
C213 C 0.4422(4) 0.2980(2) 0.2456(3) 0.0750(9) Uani 1 1 d D . . . .
H213 H 0.502864 0.286274 0.307993 0.090 Uiso 1 1 calc R U . . .
C214 C 0.4742(4) 0.2747(2) 0.1455(3) 0.0860(11) Uani 1 1 d D . . . .
H214 H 0.557042 0.248681 0.139985 0.103 Uiso 1 1 calc R U . . .
C215 C 0.3834(4) 0.2900(2) 0.0541(3) 0.0760(9) Uani 1 1 d D . . . .
Cl21 Cl 0.42262(19) 0.25876(9) -0.07181(9) 0.1340(6) Uani 1 1 d . . . . .
C216 C 0.2633(4) 0.3306(2) 0.0603(3) 0.0764(10) Uani 1 1 d D . . . .
H216 H 0.202689 0.341610 -0.002335 0.092 Uiso 1 1 calc R U . . .
C217 C 0.2345(3) 0.35466(19) 0.1616(2) 0.0655(8) Uani 1 1 d D . . . .
H217 H 0.153812 0.382588 0.166505 0.079 Uiso 1 1 calc R U . . .
N201 N 0.3012(2) 0.44534(13) 0.3731(2) 0.0511(5) Uani 1 1 d . . . . .
H21N H 0.269(3) 0.4671(18) 0.307(3) 0.061 Uiso 1 1 d . U . . .
C218 C 0.2269(3) 0.47781(16) 0.4597(2) 0.0491(6) Uani 1 1 d . . . . .
H218 H 0.258773 0.451848 0.527680 0.059 Uiso 1 1 calc R U . . .
C219 C 0.2629(3) 0.55895(17) 0.4791(2) 0.0590(7) Uani 1 1 d . . . . .
H219 H 0.204939 0.576229 0.534608 0.071 Uiso 1 1 calc R U . . .
C220 C 0.2232(5) 0.60532(19) 0.3775(3) 0.0789(10) Uani 1 1 d . . . . .
H22A H 0.239258 0.655851 0.395334 0.118 Uiso 1 1 calc R U . . .
H22B H 0.125023 0.598008 0.351524 0.118 Uiso 1 1 calc R U . . .
H22C H 0.280276 0.591329 0.321663 0.118 Uiso 1 1 calc R U . . .
C221 C 0.4166(4) 0.5711(2) 0.5249(3) 0.0845(11) Uani 1 1 d . . . . .
H22G H 0.476731 0.560627 0.469493 0.127 Uiso 1 1 calc R U . . .
H22H H 0.440637 0.539511 0.586396 0.127 Uiso 1 1 calc R U . . .
H22I H 0.429548 0.621013 0.547757 0.127 Uiso 1 1 calc R U . . .
C222 C 0.0679(3) 0.46761(15) 0.4375(2) 0.0515(6) Uani 1 1 d . . . . .
O202 O 0.0041(2) 0.45531(14) 0.35004(19) 0.0728(6) Uani 1 1 d . . . . .
O203 O 0.0086(2) 0.47466(14) 0.52901(18) 0.0711(6) Uani 1 1 d . . . . .
C223 C -0.1424(3) 0.4617(2) 0.5225(4) 0.0840(11) Uani 1 1 d . . . . .
H22D H -0.191439 0.495104 0.471225 0.126 Uiso 1 1 calc R U . . .
H22E H -0.173211 0.468915 0.593219 0.126 Uiso 1 1 calc R U . . .
H22F H -0.162751 0.412550 0.498789 0.126 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'
Cl Cl 0.1484 0.1585 '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
N101 C101 C102 111.2(2) . . ?
N101 C101 C112 108.3(2) . . ?
C102 C101 C112 114.0(2) . . ?
C103 C102 C111 118.6(3) . . ?
C103 C102 C101 121.3(3) . . ?
C111 C102 C101 120.0(3) . . ?
O101 C103 C102 122.3(3) . . ?
O101 C103 C104 116.4(3) . . ?
C102 C103 C104 121.3(3) . . ?
C105 C104 C103 120.2(4) . . ?
C104 C105 C106 122.0(4) . . ?
C107 C106 C105 122.2(4) . . ?
C107 C106 C111 119.3(4) . . ?
C105 C106 C111 118.5(3) . . ?
C108 C107 C106 121.4(4) . . ?
C107 C108 C109 120.1(4) . . ?
C110 C109 C108 120.1(4) . . ?
C109 C110 C111 121.7(3) . . ?
C110 C111 C106 117.3(3) . . ?
C110 C111 C102 123.3(3) . . ?
C106 C111 C102 119.5(3) . . ?
C113 C112 C117 117.6(3) . . ?
C113 C112 C101 123.2(2) . . ?
C117 C112 C101 119.2(2) . . ?
C114 C113 C112 121.7(3) . . ?
C115 C114 C113 119.1(3) . . ?
C116 C115 C114 120.7(3) . . ?
C116 C115 Cl11 119.1(2) . . ?
C114 C115 Cl11 120.2(2) . . ?
C117 C116 C115 119.3(3) . . ?
C116 C117 C112 121.6(3) . . ?
C118 N101 C101 114.5(3) . . ?
N101 C118 C122 111.4(3) . . ?
N101 C118 C119 109.8(3) . . ?
C122 C118 C119 108.8(3) . . ?
C120 C119 C121 110.8(4) . . ?
C120 C119 C118 112.1(3) . . ?
C121 C119 C118 109.6(4) . . ?
O102 C122 O103 124.3(4) . . ?
O102 C122 C118 124.1(4) . . ?
O103 C122 C118 111.6(3) . . ?
C122 O103 C123 116.5(4) . . ?
N201 C201 C212 109.5(2) . . ?
N201 C201 C202 110.4(2) . . ?
C212 C201 C202 113.9(2) . . ?
C203 C202 C211 119.2(3) . . ?
C203 C202 C201 120.2(3) . . ?
C211 C202 C201 120.6(3) . . ?
O201 C203 C202 122.9(3) . . ?
O201 C203 C204 116.5(3) . . ?
C202 C203 C204 120.5(3) . . ?
C205 C204 C203 121.2(3) . . ?
C204 C205 C206 120.8(3) . . ?
C205 C206 C207 121.3(3) . . ?
C205 C206 C211 119.1(3) . . ?
C207 C206 C211 119.6(3) . . ?
C208 C207 C206 120.9(3) . . ?
C207 C208 C209 120.2(4) . . ?
C210 C209 C208 120.8(4) . . ?
C209 C210 C211 121.0(3) . . ?
C210 C211 C206 117.5(3) . . ?
C210 C211 C202 123.4(3) . . ?
C206 C211 C202 119.0(3) . . ?
C213 C212 C217 117.8(3) . . ?
C213 C212 C201 122.7(2) . . ?
C217 C212 C201 119.5(2) . . ?
C214 C213 C212 121.5(3) . . ?
C215 C214 C213 119.4(3) . . ?
C214 C215 C216 121.0(3) . . ?
C214 C215 Cl21 119.2(3) . . ?
C216 C215 Cl21 119.8(3) . . ?
C215 C216 C217 118.6(3) . . ?
C216 C217 C212 121.6(3) . . ?
C218 N201 C201 112.8(2) . . ?
N201 C218 C222 111.9(2) . . ?
N201 C218 C219 112.7(2) . . ?
C222 C218 C219 110.2(2) . . ?
C221 C219 C220 110.9(3) . . ?
C221 C219 C218 112.7(3) . . ?
C220 C219 C218 112.5(3) . . ?
O202 C222 O203 124.3(3) . . ?
O202 C222 C218 125.1(3) . . ?
O203 C222 C218 110.5(2) . . ?
C222 O203 C223 117.1(3) . . ?
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
C101 N101 1.488(4) . ?
C101 C102 1.510(4) . ?
C101 C112 1.520(4) . ?
C102 C103 1.384(5) . ?
C102 C111 1.435(4) . ?
C103 O101 1.360(4) . ?
C103 C104 1.407(5) . ?
C104 C105 1.346(6) . ?
C105 C106 1.408(6) . ?
C106 C107 1.398(6) . ?
C106 C111 1.424(5) . ?
C107 C108 1.360(6) . ?
C108 C109 1.385(6) . ?
C109 C110 1.371(5) . ?
C110 C111 1.408(5) . ?
C112 C113 1.387(4) . ?
C112 C117 1.391(4) . ?
C113 C114 1.380(4) . ?
C114 C115 1.378(4) . ?
C115 C116 1.378(4) . ?
C115 Cl11 1.737(3) . ?
C116 C117 1.377(4) . ?
N101 C118 1.463(4) . ?
C118 C122 1.519(5) . ?
C118 C119 1.565(5) . ?
C119 C120 1.509(6) . ?
C119 C121 1.522(7) . ?
C122 O102 1.192(5) . ?
C122 O103 1.324(5) . ?
O103 C123 1.453(6) . ?
C201 N201 1.491(4) . ?
C201 C212 1.521(4) . ?
C201 C202 1.524(4) . ?
C202 C203 1.380(4) . ?
C202 C211 1.425(4) . ?
C203 O201 1.350(4) . ?
C203 C204 1.411(5) . ?
C204 C205 1.335(6) . ?
C205 C206 1.415(5) . ?
C206 C207 1.417(5) . ?
C206 C211 1.423(4) . ?
C207 C208 1.333(6) . ?
C208 C209 1.406(6) . ?
C209 C210 1.362(5) . ?
C210 C211 1.408(5) . ?
C212 C213 1.375(4) . ?
C212 C217 1.381(4) . ?
C213 C214 1.373(4) . ?
C214 C215 1.365(4) . ?
C215 C216 1.372(4) . ?
C215 Cl21 1.734(3) . ?
C216 C217 1.381(4) . ?
N201 C218 1.472(4) . ?
C218 C222 1.516(4) . ?
C218 C219 1.538(4) . ?
C219 C221 1.521(5) . ?
C219 C220 1.523(5) . ?
C222 O202 1.194(3) . ?
C222 O203 1.325(4) . ?
O203 C223 1.448(4) . ?
