#------------------------------------------------------------------------------
#$Date: 2020-11-07 01:29:23 +0200 (Sat, 07 Nov 2020) $
#$Revision: 259019 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/36/2243670.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243670
loop_
_publ_author_name
'Shreekanth, Tharangini K.'
'Yathirajan, Hemmige S.'
'Kalluraya, Balakrishna'
'Foro, Sabine'
'Glidewell, Christopher'
_publ_section_title
;
 Order versus disorder in two isomorphous pyrazolone-substituted
 diethyl propanedioates prepared using a three-component one-pot reaction
 under solvent-free conditions
;
_journal_coeditor_code           ZL2798
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1605
_journal_page_last               1610
_journal_paper_doi               10.1107/S2056989020011676
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C24 H25 Cl N2 O5'
_chemical_formula_moiety         'C24 H25 Cl N2 O5'
_chemical_formula_sum            'C24 H25 Cl N2 O5'
_chemical_formula_weight         456.91
_chemical_name_systematic
;Diethyl
(RS)-2-[(4-chlorophenyl)(5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]propanedioate
;
_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   mixed
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 95.363(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.5609(8)
_cell_length_b                   20.2800(10)
_cell_length_c                   17.7280(10)
_cell_measurement_reflns_used    10261
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.805
_cell_measurement_theta_min      2.517
_cell_volume                     4854.1(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2020)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b) and PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur
with Sapphire CCD detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20936
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.049
_diffrn_reflns_theta_min         2.517
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.340
_refine_diff_density_max         1.064
_refine_diff_density_min         -0.907
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         9574
_refine_ls_number_restraints     571
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0669
_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)+(0.0810P)²+4.3903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                6504
_reflns_number_total             9574
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl2798sup1.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243670
_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   0.916
_shelx_estimated_absorpt_t_max   0.937
_shelxl_version_number           2.014
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C11 0.6299(3) 0.69693(15) 0.54996(16) 0.0459(8) Uani d 1 . .
C C12 0.6781(2) 0.63001(14) 0.56816(14) 0.0356(6) Uani d 1 . .
H H12 0.7519 0.6342 0.5735 0.043 Uiso calc 1 . .
C C13 0.6410(2) 0.60627(14) 0.64337(15) 0.0381(6) Uani d 1 . .
O O11 0.54201(19) 0.70614(12) 0.54801(13) 0.0599(6) Uani d 1 . .
O O12 0.69666(19) 0.74133(11) 0.53433(14) 0.0622(6) Uani d 1 . .
C C14 0.6546(4) 0.80629(18) 0.5109(2) 0.0787(12) Uani d 1 . .
H H14A 0.7057 0.8407 0.5219 0.094 Uiso calc 1 . .
H H14B 0.5985 0.8164 0.5409 0.094 Uiso calc 1 . .
C C15 0.6192(5) 0.8084(2) 0.4284(3) 0.1003(17) Uani d 1 . .
H H15A 0.6004 0.8536 0.4139 0.150 Uiso calc 1 . .
H H15B 0.5617 0.7793 0.4186 0.150 Uiso calc 1 . .
H H15C 0.6724 0.7935 0.3986 0.150 Uiso calc 1 . .
O O13 0.57468(18) 0.56797(13) 0.64923(11) 0.0600(7) Uani d 1 . .
O O14 0.69144(16) 0.63503(11) 0.70316(10) 0.0455(5) Uani d 1 . .
C C16 0.6597(3) 0.61783(18) 0.77903(16) 0.0541(9) Uani d 1 . .
H H16A 0.6636 0.5695 0.7870 0.065 Uiso calc 1 . .
H H16B 0.5903 0.6319 0.7824 0.065 Uiso calc 1 . .
C C17 0.7268(4) 0.6523(3) 0.8379(2) 0.0942(16) Uani d 1 . .
H H17A 0.7056 0.6431 0.8881 0.141 Uiso calc 1 . .
H H17B 0.7243 0.6999 0.8285 0.141 Uiso calc 1 . .
H H17C 0.7948 0.6366 0.8356 0.141 Uiso calc 1 . .
C C121 0.6437(2) 0.58366(13) 0.50087(14) 0.0330(6) Uani d 1 . .
H H121 0.5701 0.5799 0.4997 0.040 Uiso calc 1 . .
C C131 0.6850(2) 0.51432(13) 0.50941(14) 0.0342(6) Uani d 1 . .
C C132 0.6314(2) 0.46401(15) 0.47118(16) 0.0404(7) Uani d 1 . .
H H132 0.5717 0.4742 0.4411 0.048 Uiso calc 1 . .
C C133 0.6635(3) 0.39972(16) 0.47634(18) 0.0491(8) Uani d 1 . .
H H133 0.6264 0.3658 0.4498 0.059 Uiso calc 1 . .
C C134 0.7499(3) 0.38485(15) 0.5203(2) 0.0531(8) Uani d 1 . .
Cl Cl14 0.79127(10) 0.30382(5) 0.52761(8) 0.0914(4) Uani d 1 . .
C C135 0.8054(3) 0.43380(17) 0.5585(2) 0.0605(9) Uani d 1 . .
H H135 0.8652 0.4232 0.5882 0.073 Uiso calc 1 . .
C C136 0.7726(2) 0.49824(16) 0.55275(18) 0.0500(8) Uani d 1 . .
H H136 0.8104 0.5321 0.5788 0.060 Uiso calc 1 . .
N N141 0.6458(2) 0.66271(13) 0.31184(14) 0.0421(6) Uani d 1 . .
H H141 0.621(2) 0.6762(16) 0.2702(19) 0.051 Uiso d 1 . .
C C143 0.7619(2) 0.63115(12) 0.40440(14) 0.0327(6) Uani d 1 . .
O O143 0.84662(14) 0.62440(9) 0.43944(11) 0.0389(5) Uani d 1 . .
C C144 0.6658(2) 0.61437(13) 0.42527(14) 0.0332(6) Uani d 1 . .
C C145 0.5972(2) 0.63449(14) 0.36709(15) 0.0380(6) Uani d 1 . .
C C146 0.4864(2) 0.62918(19) 0.35895(18) 0.0550(9) Uani d 1 . .
H H16C 0.4601 0.6463 0.4047 0.082 Uiso calc 1 . .
H H16D 0.4672 0.5829 0.3519 0.082 Uiso calc 1 . .
H H16E 0.4595 0.6549 0.3149 0.082 Uiso calc 1 . .
N N142 0.7465(2) 0.66035(11) 0.33189(12) 0.0384(5) Uani d 0.635(10) A 1
C C151 0.8086(5) 0.6992(5) 0.2879(6) 0.0393(14) Uani d 0.635(10) A 1
C C152 0.9078(5) 0.6817(4) 0.2873(5) 0.0496(16) Uani d 0.635(10) A 1
H H152 0.9323 0.6434 0.3135 0.059 Uiso calc 0.635(10) A 1
C C153 0.9719(6) 0.7207(4) 0.2479(4) 0.0553(16) Uani d 0.635(10) A 1
H H153 1.0403 0.7101 0.2497 0.066 Uiso calc 0.635(10) A 1
C C154 0.9352(6) 0.7740(4) 0.2069(4) 0.0521(18) Uani d 0.635(10) A 1
H H154 0.9776 0.7996 0.1788 0.062 Uiso calc 0.635(10) A 1
C C155 0.8362(6) 0.7904(3) 0.2067(3) 0.0462(15) Uani d 0.635(10) A 1
H H155 0.8114 0.8272 0.1776 0.055 Uiso calc 0.635(10) A 1
C C156 0.7706(6) 0.7539(3) 0.2485(4) 0.0398(14) Uani d 0.635(10) A 1
H H156 0.7033 0.7665 0.2495 0.048 Uiso calc 0.635(10) A 1
N N162 0.7465(2) 0.66035(11) 0.33189(12) 0.0384(5) Uani d 0.365(10) A 2
C C161 0.8264(8) 0.6903(9) 0.2947(12) 0.042(2) Uani d 0.365(10) A 2
C C162 0.9227(7) 0.6655(7) 0.3048(8) 0.047(2) Uani d 0.365(10) A 2
H H162 0.9375 0.6284 0.3366 0.057 Uiso calc 0.365(10) A 2
C C163 0.9978(8) 0.6961(7) 0.2673(7) 0.057(2) Uani d 0.365(10) A 2
H H163 1.0633 0.6793 0.2746 0.068 Uiso calc 0.365(10) A 2
C C164 0.9788(10) 0.7495(7) 0.2205(6) 0.055(2) Uani d 0.365(10) A 2
H H164 1.0302 0.7690 0.1952 0.067 Uiso calc 0.365(10) A 2
C C165 0.8839(11) 0.7743(6) 0.2110(7) 0.049(2) Uani d 0.365(10) A 2
H H165 0.8697 0.8113 0.1789 0.059 Uiso calc 0.365(10) A 2
C C166 0.8073(9) 0.7450(6) 0.2486(7) 0.046(2) Uani d 0.365(10) A 2
H H166 0.7423 0.7629 0.2422 0.055 Uiso calc 0.365(10) A 2
C C21 0.3765(5) 0.5785(6) 0.1368(4) 0.0489(14) Uani d 0.690(5) B 3
C C22 0.4883(5) 0.5830(6) 0.1422(5) 0.0428(13) Uani d 0.690(5) B 3
H H22 0.5107 0.6107 0.1872 0.051 Uiso calc 0.690(5) B 3
C C23 0.5284(11) 0.5141(6) 0.1560(8) 0.0413(14) Uani d 0.690(5) B 3
O O21 0.3202(6) 0.5833(6) 0.0797(4) 0.0532(18) Uani d 0.690(5) B 3
O O22 0.3455(3) 0.5610(2) 0.2056(3) 0.0622(11) Uani d 0.690(5) B 3
C C24 0.2369(5) 0.5524(3) 0.2113(5) 0.0811(17) Uani d 0.690(5) B 3
H H24A 0.2043 0.5356 0.1628 0.097 Uiso calc 0.690(5) B 3
H H24B 0.2257 0.5204 0.2517 0.097 Uiso calc 0.690(5) B 3
C C25 0.1953(6) 0.6175(4) 0.2290(5) 0.107(3) Uani d 0.690(5) B 3
H H25A 0.1232 0.6138 0.2291 0.161 Uiso calc 0.690(5) B 3
H H25B 0.2110 0.6496 0.1906 0.161 Uiso calc 0.690(5) B 3
H H25C 0.2240 0.6321 0.2789 0.161 Uiso calc 0.690(5) B 3
O O23 0.4928(10) 0.4655(7) 0.1240(10) 0.050(3) Uani d 0.690(5) B 3
O O24 0.5936(6) 0.5132(5) 0.2171(7) 0.0511(16) Uani d 0.690(5) B 3
C C26 0.6414(5) 0.4503(5) 0.2345(6) 0.067(2) Uani d 0.690(5) B 3
H H26A 0.6482 0.4250 0.1876 0.080 Uiso calc 0.690(5) B 3
H H26B 0.6025 0.4239 0.2682 0.080 Uiso calc 0.690(5) B 3
C C27 0.7410(4) 0.4669(3) 0.2734(4) 0.0725(17) Uani d 0.690(5) B 3
H H27A 0.7802 0.4901 0.2380 0.109 Uiso calc 0.690(5) B 3
H H27B 0.7751 0.4262 0.2904 0.109 Uiso calc 0.690(5) B 3
H H27C 0.7329 0.4951 0.3172 0.109 Uiso calc 0.690(5) B 3
C C31 0.3853(11) 0.5838(15) 0.1230(8) 0.053(2) Uani d 0.310(5) B 4
C C32 0.4961(10) 0.5821(13) 0.1417(12) 0.044(2) Uani d 0.310(5) B 4
H H32 0.5140 0.6118 0.1859 0.053 Uiso calc 0.310(5) B 4
C C33 0.530(3) 0.5128(14) 0.1626(18) 0.043(2) Uani d 0.310(5) B 4
O O31 0.3383(13) 0.5902(14) 0.0615(8) 0.052(3) Uani d 0.310(5) B 4
O O32 0.3418(7) 0.5909(6) 0.1899(6) 0.069(2) Uani d 0.310(5) B 4
C C34 0.2316(8) 0.5822(9) 0.1838(7) 0.077(3) Uani d 0.310(5) B 4
H H34A 0.1987 0.6234 0.1652 0.092 Uiso calc 0.310(5) B 4
H H34B 0.2120 0.5465 0.1473 0.092 Uiso calc 0.310(5) B 4
C C35 0.2008(11) 0.5652(10) 0.2594(9) 0.098(4) Uani d 0.310(5) B 4
H H35A 0.1298 0.5551 0.2549 0.148 Uiso calc 0.310(5) B 4
H H35B 0.2139 0.6027 0.2938 0.148 Uiso calc 0.310(5) B 4
H H35C 0.2382 0.5268 0.2795 0.148 Uiso calc 0.310(5) B 4
O O33 0.513(2) 0.4664(15) 0.120(2) 0.044(4) Uani d 0.310(5) B 4
O O34 0.6086(14) 0.5167(11) 0.2132(15) 0.052(2) Uani d 0.310(5) B 4
C C36 0.6519(13) 0.4564(12) 0.2451(13) 0.062(3) Uani d 0.310(5) B 4
H H36A 0.6023 0.4204 0.2417 0.074 Uiso calc 0.310(5) B 4
H H36B 0.6761 0.4629 0.2990 0.074 Uiso calc 0.310(5) B 4
C C37 0.7360(10) 0.4398(7) 0.1997(9) 0.078(4) Uani d 0.310(5) B 4
H H37A 0.7790 0.4783 0.1971 0.117 Uiso calc 0.310(5) B 4
H H37B 0.7100 0.4269 0.1484 0.117 Uiso calc 0.310(5) B 4
H H37C 0.7742 0.4032 0.2239 0.117 Uiso calc 0.310(5) B 4
C C221 0.5336(2) 0.61330(14) 0.07027(16) 0.0432(7) Uani d 1 . .
H H221 0.4996 0.5914 0.0245 0.052 Uiso calc 1 B 3
C C231 0.6454(2) 0.60192(14) 0.06837(14) 0.0382(6) Uani d 1 . .
C C232 0.6791(2) 0.54388(15) 0.03788(18) 0.0487(8) Uani d 1 . .
H H232 0.6321 0.5130 0.0160 0.058 Uiso calc 1 . .
C C233 0.7794(3) 0.52960(18) 0.0384(2) 0.0639(10) Uani d 1 . .
H H233 0.8005 0.4899 0.0166 0.077 Uiso calc 1 . .
C C234 0.8482(3) 0.57381(19) 0.0711(2) 0.0619(10) Uani d 1 . .
Cl Cl24 0.97561(8) 0.55516(7) 0.07838(8) 0.0994(4) Uani d 1 . .
C C235 0.8165(3) 0.63321(19) 0.0982(2) 0.0678(11) Uani d 1 . .
H H235 0.8636 0.6648 0.1182 0.081 Uiso calc 1 . .
C C236 0.7156(3) 0.64689(16) 0.09625(18) 0.0530(8) Uani d 1 . .
H H236 0.6948 0.6882 0.1146 0.064 Uiso calc 1 . .
N N241 0.4525(2) 0.78135(12) 0.01862(14) 0.0422(6) Uani d 1 . .
H H241 0.414(2) 0.8097(17) -0.0039(18) 0.051 Uiso d 1 . .
N N242 0.47596(19) 0.79052(11) 0.09604(13) 0.0415(6) Uani d 1 . .
C C243 0.5118(3) 0.73182(14) 0.12740(17) 0.0467(8) Uani d 1 . .
O O243 0.5437(2) 0.72724(11) 0.19701(12) 0.0633(7) Uani d 1 . .
C C244 0.5044(2) 0.68516(14) 0.06668(16) 0.0426(7) Uani d 1 . .
C C245 0.4653(2) 0.71757(14) 0.00195(16) 0.0406(7) Uani d 1 . .
C C246 0.4373(3) 0.69103(17) -0.07580(18) 0.0600(9) Uani d 1 . .
H H26C 0.4410 0.6428 -0.0747 0.090 Uiso calc 1 . .
H H26D 0.4830 0.7082 -0.1107 0.090 Uiso calc 1 . .
H H26E 0.3696 0.7047 -0.0929 0.090 Uiso calc 1 . .
C C251 0.4870(2) 0.85489(14) 0.12742(17) 0.0428(7) Uani d 1 . .
C C252 0.4658(3) 0.86487(16) 0.2030(2) 0.0566(9) Uani d 1 . .
H H252 0.4430 0.8294 0.2319 0.068 Uiso calc 1 . .
C C253 0.4787(3) 0.92726(18) 0.2345(2) 0.0700(11) Uani d 1 . .
H H253 0.4646 0.9350 0.2853 0.084 Uiso calc 1 . .
C C254 0.5124(3) 0.97799(17) 0.1917(3) 0.0727(12) Uani d 1 . .
H H254 0.5223 1.0205 0.2136 0.087 Uiso calc 1 . .
C C255 0.5319(3) 0.96767(17) 0.1170(2) 0.0660(10) Uani d 1 . .
H H255 0.5536 1.0034 0.0881 0.079 Uiso calc 1 . .
C C256 0.5199(2) 0.90593(15) 0.08439(19) 0.0501(8) Uani d 1 . .
H H256 0.5340 0.8987 0.0336 0.060 Uiso calc 1 . .
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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 C11 O12 . . 125.6(3) ?
O11 C11 C12 . . 123.1(3) ?
O12 C11 C12 . . 111.2(3) ?
C11 C12 C13 . . 107.0(2) ?
C11 C12 C121 . . 106.5(2) ?
C13 C12 C121 . . 112.0(2) ?
C11 C12 H12 . . 110.4 ?
C13 C12 H12 . . 110.4 ?
C121 C12 H12 . . 110.4 ?
O13 C13 O14 . . 123.0(2) ?
O13 C13 C12 . . 125.7(2) ?
O14 C13 C12 . . 111.3(2) ?
C11 O12 C14 . . 114.3(3) ?
O12 C14 C15 . . 112.3(3) ?
O12 C14 H14A . . 109.1 ?
C15 C14 H14A . . 109.1 ?
O12 C14 H14B . . 109.1 ?
C15 C14 H14B . . 109.1 ?
H14A C14 H14B . . 107.9 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C13 O14 C16 . . 116.3(2) ?
O14 C16 C17 . . 108.2(3) ?
O14 C16 H16A . . 110.1 ?
C17 C16 H16A . . 110.1 ?
O14 C16 H16B . . 110.1 ?
C17 C16 H16B . . 110.1 ?
H16A C16 H16B . . 108.4 ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C131 C121 C144 . . 111.3(2) ?
C131 C121 C12 . . 113.7(2) ?
C144 C121 C12 . . 110.9(2) ?
C131 C121 H121 . . 106.8 ?
C144 C121 H121 . . 106.8 ?
C12 C121 H121 . . 106.8 ?
C132 C131 C136 . . 118.5(3) ?
C132 C131 C121 . . 117.4(3) ?
C136 C131 C121 . . 124.1(2) ?
C133 C132 C131 . . 121.0(3) ?
C133 C132 H132 . . 119.5 ?
C131 C132 H132 . . 119.5 ?
C132 C133 C134 . . 119.5(3) ?
C132 C133 H133 . . 120.3 ?
C134 C133 H133 . . 120.3 ?
C133 C134 C135 . . 120.9(3) ?
C133 C134 Cl14 . . 120.1(3) ?
C135 C134 Cl14 . . 119.0(3) ?
C136 C135 C134 . . 119.1(3) ?
C136 C135 H135 . . 120.4 ?
C134 C135 H135 . . 120.4 ?
C135 C136 C131 . . 121.0(3) ?
C135 C136 H136 . . 119.5 ?
C131 C136 H136 . . 119.5 ?
C145 N141 N142 . . 109.6(2) ?
C145 N141 H141 . . 127(2) ?
N142 N141 H141 . . 123(2) ?
O143 C143 N142 . . 123.0(2) ?
O143 C143 C144 . . 131.1(2) ?
N142 C143 C144 . . 105.9(2) ?
C145 C144 C143 . . 107.6(2) ?
C145 C144 C121 . . 126.8(2) ?
C143 C144 C121 . . 125.5(2) ?
N141 C145 C144 . . 108.9(3) ?
N141 C145 C146 . . 120.7(3) ?
C144 C145 C146 . . 130.4(3) ?
C145 C146 H16C . . 109.5 ?
C145 C146 H16D . . 109.5 ?
H16C C146 H16D . . 109.5 ?
C145 C146 H16E . . 109.5 ?
H16C C146 H16E . . 109.5 ?
H16D C146 H16E . . 109.5 ?
N141 N142 C143 . . 107.9(2) ?
N141 N142 C151 . . 117.3(4) ?
C143 N142 C151 . . 132.8(4) ?
C156 C151 C152 . . 121.0(4) ?
C156 C151 N142 . . 120.2(5) ?
C152 C151 N142 . . 118.8(5) ?
C151 C152 C153 . . 120.2(6) ?
C151 C152 H152 . . 119.9 ?
C153 C152 H152 . . 119.9 ?
C154 C153 C152 . . 119.8(6) ?
C154 C153 H153 . . 120.1 ?
C152 C153 H153 . . 120.1 ?
C153 C154 C155 . . 119.7(5) ?
C153 C154 H154 . . 120.1 ?
C155 C154 H154 . . 120.1 ?
C154 C155 C156 . . 122.0(6) ?
C154 C155 H155 . . 119.0 ?
C156 C155 H155 . . 119.0 ?
C151 C156 C155 . . 117.4(6) ?
C151 C156 H156 . . 121.3 ?
C155 C156 H156 . . 121.3 ?
C166 C161 C162 . . 119.0(7) ?
C161 C162 C163 . . 119.2(9) ?
C161 C162 H162 . . 120.4 ?
C163 C162 H162 . . 120.4 ?
C164 C163 C162 . . 122.0(9) ?
C164 C163 H163 . . 119.0 ?
C162 C163 H163 . . 119.0 ?
C163 C164 C165 . . 118.8(8) ?
C163 C164 H164 . . 120.6 ?
C165 C164 H164 . . 120.6 ?
C164 C165 C166 . . 120.4(9) ?
C164 C165 H165 . . 119.8 ?
C166 C165 H165 . . 119.8 ?
C161 C166 C165 . . 120.5(9) ?
C161 C166 H166 . . 119.7 ?
C165 C166 H166 . . 119.7 ?
O21 C21 O22 . . 122.8(6) ?
O21 C21 C22 . . 126.6(6) ?
O22 C21 C22 . . 110.3(4) ?
C23 C22 C21 . . 107.3(5) ?
C23 C22 C221 . . 109.1(10) ?
C21 C22 C221 . . 115.6(5) ?
C23 C22 H22 . . 108.2 ?
C21 C22 H22 . . 108.2 ?
C221 C22 H22 . . 108.2 ?
O23 C23 O24 . . 125.1(7) ?
O23 C23 C22 . . 123.5(6) ?
O24 C23 C22 . . 110.2(5) ?
C21 O22 C24 . . 118.4(5) ?
C25 C24 O22 . . 107.9(6) ?
C25 C24 H24A . . 110.1 ?
O22 C24 H24A . . 110.1 ?
C25 C24 H24B . . 110.1 ?
O22 C24 H24B . . 110.1 ?
H24A C24 H24B . . 108.4 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C23 O24 C26 . . 115.7(6) ?
O24 C26 C27 . . 105.5(6) ?
O24 C26 H26A . . 110.6 ?
C27 C26 H26A . . 110.6 ?
O24 C26 H26B . . 110.6 ?
C27 C26 H26B . . 110.6 ?
H26A C26 H26B . . 108.8 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O31 C31 O32 . . 121.9(11) ?
O31 C31 C32 . . 128.9(11) ?
O32 C31 C32 . . 108.0(9) ?
C31 C32 C33 . . 110.2(11) ?
C31 C32 C221 . . 102.0(10) ?
C33 C32 C221 . . 118(2) ?
C31 C32 H32 . . 108.8 ?
C33 C32 H32 . . 108.8 ?
C221 C32 H32 . . 108.8 ?
O33 C33 O34 . . 124.0(16) ?
O33 C33 C32 . . 122.0(16) ?
O34 C33 C32 . . 108.2(11) ?
C31 O32 C34 . . 115.3(9) ?
C35 C34 O32 . . 109.0(9) ?
C35 C34 H34A . . 109.9 ?
O32 C34 H34A . . 109.9 ?
C35 C34 H34B . . 109.9 ?
O32 C34 H34B . . 109.9 ?
H34A C34 H34B . . 108.3 ?
C34 C35 H35A . . 109.5 ?
C34 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C34 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C33 O34 C36 . . 118.9(13) ?
O34 C36 C37 . . 106.4(12) ?
O34 C36 H36A . . 110.4 ?
C37 C36 H36A . . 110.4 ?
O34 C36 H36B . . 110.4 ?
C37 C36 H36B . . 110.4 ?
H36A C36 H36B . . 108.6 ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C244 C221 C231 . . 113.5(3) ?
C244 C221 C32 . . 108.9(10) ?
C231 C221 C32 . . 111.0(5) ?
C244 C221 C22 . . 106.7(5) ?
C231 C221 C22 . . 114.5(3) ?
C244 C221 H221 . . 107.2 ?
C231 C221 H221 . . 107.2 ?
C22 C221 H221 . . 107.2 ?
C236 C231 C232 . . 117.3(3) ?
C236 C231 C221 . . 122.9(3) ?
C232 C231 C221 . . 119.8(3) ?
C233 C232 C231 . . 122.1(3) ?
C233 C232 H232 . . 119.0 ?
C231 C232 H232 . . 119.0 ?
C234 C233 C232 . . 119.3(3) ?
C234 C233 H233 . . 120.4 ?
C232 C233 H233 . . 120.4 ?
C235 C234 C233 . . 119.6(3) ?
C235 C234 Cl24 . . 119.8(3) ?
C233 C234 Cl24 . . 120.7(3) ?
C234 C235 C236 . . 120.1(3) ?
C234 C235 H235 . . 119.9 ?
C236 C235 H235 . . 119.9 ?
C231 C236 C235 . . 121.5(3) ?
C231 C236 H236 . . 119.3 ?
C235 C236 H236 . . 119.3 ?
C245 N241 N242 . . 108.9(2) ?
C245 N241 H241 . . 129(2) ?
N242 N241 H241 . . 117(2) ?
C243 N242 N241 . . 108.7(2) ?
C243 N242 C251 . . 127.8(2) ?
N241 N242 C251 . . 121.0(2) ?
O243 C243 N242 . . 121.8(3) ?
O243 C243 C244 . . 132.5(3) ?
N242 C243 C244 . . 105.6(2) ?
C245 C244 C243 . . 107.7(2) ?
C245 C244 C221 . . 124.9(3) ?
C243 C244 C221 . . 127.4(3) ?
N241 C245 C244 . . 108.8(3) ?
N241 C245 C246 . . 121.5(3) ?
C244 C245 C246 . . 129.6(3) ?
C245 C246 H26C . . 109.5 ?
C245 C246 H26D . . 109.5 ?
H26C C246 H26D . . 109.5 ?
C245 C246 H26E . . 109.5 ?
H26C C246 H26E . . 109.5 ?
H26D C246 H26E . . 109.5 ?
C256 C251 C252 . . 121.4(3) ?
C256 C251 N242 . . 119.9(3) ?
C252 C251 N242 . . 118.7(3) ?
C253 C252 C251 . . 118.9(3) ?
C253 C252 H252 . . 120.5 ?
C251 C252 H252 . . 120.5 ?
C254 C253 C252 . . 119.6(4) ?
C254 C253 H253 . . 120.2 ?
C252 C253 H253 . . 120.2 ?
C253 C254 C255 . . 120.9(3) ?
C253 C254 H254 . . 119.6 ?
C255 C254 H254 . . 119.6 ?
C256 C255 C254 . . 120.6(3) ?
C256 C255 H255 . . 119.7 ?
C254 C255 H255 . . 119.7 ?
C255 C256 C251 . . 118.6(3) ?
C255 C256 H256 . . 120.7 ?
C251 C256 H256 . . 120.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C11 O11 . 1.204(4) ?
C11 O12 . 1.324(4) ?
C11 C12 . 1.527(4) ?
C12 C13 . 1.545(4) ?
C12 C121 . 1.556(4) ?
C12 H12 . 1.0000 ?
C13 O13 . 1.201(3) ?
C13 O14 . 1.340(3) ?
O12 C14 . 1.480(4) ?
C14 C15 . 1.497(6) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
O14 C16 . 1.492(3) ?
C16 C17 . 1.493(5) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C121 C131 . 1.516(4) ?
C121 C144 . 1.533(3) ?
C121 H121 . 1.0000 ?
C131 C132 . 1.392(4) ?
C131 C136 . 1.392(4) ?
C132 C133 . 1.375(4) ?
C132 H132 . 0.9500 ?
C133 C134 . 1.378(5) ?
C133 H133 . 0.9500 ?
C134 C135 . 1.384(5) ?
C134 Cl14 . 1.737(3) ?
C135 C136 . 1.381(5) ?
C135 H135 . 0.9500 ?
C136 H136 . 0.9500 ?
N141 C145 . 1.357(4) ?
N141 N142 . 1.379(3) ?
N141 H141 . 0.83(3) ?
C143 O143 . 1.261(3) ?
C143 N142 . 1.413(3) ?
C143 C144 . 1.429(4) ?
C144 C145 . 1.384(4) ?
C145 C146 . 1.500(4) ?
C146 H16C . 0.9800 ?
C146 H16D . 0.9800 ?
C146 H16E . 0.9800 ?
N142 C151 . 1.436(5) ?
C151 C156 . 1.385(6) ?
C151 C152 . 1.391(7) ?
C152 C153 . 1.408(7) ?
C152 H152 . 0.9500 ?
C153 C154 . 1.370(9) ?
C153 H153 . 0.9500 ?
C154 C155 . 1.382(9) ?
C154 H154 . 0.9500 ?
C155 C156 . 1.418(7) ?
C155 H155 . 0.9500 ?
C156 H156 . 0.9500 ?
C161 C166 . 1.387(8) ?
C161 C162 . 1.396(9) ?
C162 C163 . 1.412(9) ?
C162 H162 . 0.9500 ?
C163 C164 . 1.373(11) ?
C163 H163 . 0.9500 ?
C164 C165 . 1.378(12) ?
C164 H164 . 0.9500 ?
C165 C166 . 1.417(9) ?
C165 H165 . 0.9500 ?
C166 H166 . 0.9500 ?
C21 O21 . 1.214(5) ?
C21 O22 . 1.372(6) ?
C21 C22 . 1.513(6) ?
C22 C23 . 1.511(5) ?
C22 C221 . 1.590(7) ?
C22 H22 . 1.0000 ?
C23 O23 . 1.215(6) ?
C23 O24 . 1.332(6) ?
O22 C24 . 1.496(6) ?
C24 C25 . 1.480(7) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
O24 C26 . 1.452(5) ?
C26 C27 . 1.496(9) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C31 O31 . 1.217(8) ?
C31 O32 . 1.382(9) ?
C31 C32 . 1.508(8) ?
C32 C33 . 1.513(9) ?
C32 C221 . 1.543(13) ?
C32 H32 . 1.0000 ?
C33 O33 . 1.219(10) ?
C33 O34 . 1.334(9) ?
O32 C34 . 1.499(8) ?
C34 C35 . 1.482(9) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C35 H35A . 0.9800 ?
C35 H35B . 0.9800 ?
C35 H35C . 0.9800 ?
O34 C36 . 1.450(8) ?
C36 C37 . 1.494(11) ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C37 H37A . 0.9800 ?
C37 H37B . 0.9800 ?
C37 H37C . 0.9800 ?
C221 C244 . 1.510(4) ?
C221 C231 . 1.537(4) ?
C221 H221 . 1.0000 ?
C231 C236 . 1.376(4) ?
C231 C232 . 1.390(4) ?
C232 C233 . 1.390(5) ?
C232 H232 . 0.9500 ?
C233 C234 . 1.381(5) ?
C233 H233 . 0.9500 ?
C234 C235 . 1.380(5) ?
C234 Cl24 . 1.762(4) ?
C235 C236 . 1.394(5) ?
C235 H235 . 0.9500 ?
C236 H236 . 0.9500 ?
N241 C245 . 1.342(4) ?
N241 N242 . 1.392(3) ?
N241 H241 . 0.85(3) ?
N242 C243 . 1.383(4) ?
N242 C251 . 1.422(4) ?
C243 O243 . 1.272(3) ?
C243 C244 . 1.430(4) ?
C244 C245 . 1.384(4) ?
C245 C246 . 1.495(4) ?
C246 H26C . 0.9800 ?
C246 H26D . 0.9800 ?
C246 H26E . 0.9800 ?
C251 C256 . 1.384(4) ?
C251 C252 . 1.411(5) ?
C252 C253 . 1.388(5) ?
C252 H252 . 0.9500 ?
C253 C254 . 1.381(6) ?
C253 H253 . 0.9500 ?
C254 C255 . 1.391(6) ?
C254 H254 . 0.9500 ?
C255 C256 . 1.382(5) ?
C255 H255 . 0.9500 ?
C256 H256 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N141 H141 O243 . 0.83(3) 1.90(3) 2.692(3) 160(3) no
N241 H241 O143 4_575 0.85(3) 1.86(3) 2.704(3) 171(3) no
C14 H14A O21 4_676 0.99 2.35 3.322(11) 166 no
C132 H132 O13 3_666 0.95 2.58 3.416(4) 148 no
C235 H235 Cg1 . 0.95 2.71 3.406(5) 131 no
C235 H235 Cg2 . 0.95 2.72 3.444(7) 133 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O11 C11 C12 C13 . . . . -52.5(4) ?
O12 C11 C12 C13 . . . . 129.8(2) ?
O11 C11 C12 C121 . . . . 67.4(3) ?
O12 C11 C12 C121 . . . . -110.3(3) ?
C11 C12 C13 O13 . . . . 98.4(4) ?
C121 C12 C13 O13 . . . . -17.9(4) ?
C11 C12 C13 O14 . . . . -80.3(3) ?
C121 C12 C13 O14 . . . . 163.3(2) ?
O11 C11 O12 C14 . . . . -1.7(4) ?
C12 C11 O12 C14 . . . . 175.9(3) ?
C11 O12 C14 C15 . . . . -83.5(5) ?
O13 C13 O14 C16 . . . . -1.0(4) ?
C12 C13 O14 C16 . . . . 177.8(2) ?
C13 O14 C16 C17 . . . . 177.7(3) ?
C11 C12 C121 C131 . . . . 180.0(2) ?
C13 C12 C121 C131 . . . . -63.4(3) ?
C11 C12 C121 C144 . . . . 53.6(3) ?
C13 C12 C121 C144 . . . . 170.2(2) ?
C144 C121 C131 C132 . . . . -78.9(3) ?
C12 C121 C131 C132 . . . . 155.0(2) ?
C144 C121 C131 C136 . . . . 101.0(3) ?
C12 C121 C131 C136 . . . . -25.1(4) ?
C136 C131 C132 C133 . . . . 0.5(4) ?
C121 C131 C132 C133 . . . . -179.6(2) ?
C131 C132 C133 C134 . . . . 0.2(4) ?
C132 C133 C134 C135 . . . . -0.8(5) ?
C132 C133 C134 Cl14 . . . . 179.8(2) ?
C133 C134 C135 C136 . . . . 0.6(5) ?
Cl14 C134 C135 C136 . . . . -180.0(3) ?
C134 C135 C136 C131 . . . . 0.1(5) ?
C132 C131 C136 C135 . . . . -0.6(5) ?
C121 C131 C136 C135 . . . . 179.5(3) ?
O143 C143 C144 C145 . . . . 177.9(3) ?
N142 C143 C144 C145 . . . . -1.1(3) ?
O143 C143 C144 C121 . . . . 1.4(5) ?
N142 C143 C144 C121 . . . . -177.6(2) ?
C131 C121 C144 C145 . . . . 117.6(3) ?
C12 C121 C144 C145 . . . . -114.7(3) ?
C131 C121 C144 C143 . . . . -66.6(3) ?
C12 C121 C144 C143 . . . . 61.1(3) ?
N142 N141 C145 C144 . . . . 1.3(3) ?
N142 N141 C145 C146 . . . . -178.7(3) ?
C143 C144 C145 N141 . . . . -0.1(3) ?
C121 C144 C145 N141 . . . . 176.3(2) ?
C143 C144 C145 C146 . . . . 179.9(3) ?
C121 C144 C145 C146 . . . . -3.7(5) ?
C145 N141 N142 C143 . . . . -2.0(3) ?
C145 N141 N142 C151 . . . . -168.0(6) ?
O143 C143 N142 N141 . . . . -177.2(2) ?
C144 C143 N142 N141 . . . . 1.8(3) ?
O143 C143 N142 C151 . . . . -14.2(7) ?
C144 C143 N142 C151 . . . . 164.8(6) ?
N141 N142 C151 C156 . . . . 24.1(12) ?
C143 N142 C151 C156 . . . . -137.7(7) ?
N141 N142 C151 C152 . . . . -157.6(7) ?
C143 N142 C151 C152 . . . . 40.6(13) ?
C156 C151 C152 C153 . . . . 1.6(14) ?
N142 C151 C152 C153 . . . . -176.7(8) ?
C151 C152 C153 C154 . . . . -3.3(11) ?
C152 C153 C154 C155 . . . . 2.2(10) ?
C153 C154 C155 C156 . . . . 0.7(9) ?
C152 C151 C156 C155 . . . . 1.2(13) ?
N142 C151 C156 C155 . . . . 179.5(8) ?
C154 C155 C156 C151 . . . . -2.4(10) ?
C166 C161 C162 C163 . . . . -1(3) ?
C161 C162 C163 C164 . . . . -1(2) ?
C162 C163 C164 C165 . . . . 1.0(18) ?
C163 C164 C165 C166 . . . . -0.2(19) ?
C162 C161 C166 C165 . . . . 1(3) ?
C164 C165 C166 C161 . . . . -1(2) ?
O21 C21 C22 C23 . . . . -106.7(12) ?
O22 C21 C22 C23 . . . . 67.0(12) ?
O21 C21 C22 C221 . . . . 15.3(15) ?
O22 C21 C22 C221 . . . . -171.0(9) ?
C21 C22 C23 O23 . . . . 42(2) ?
C221 C22 C23 O23 . . . . -84.4(18) ?
C21 C22 C23 O24 . . . . -126.5(11) ?
C221 C22 C23 O24 . . . . 107.5(15) ?
O21 C21 O22 C24 . . . . -4.5(14) ?
C22 C21 O22 C24 . . . . -178.5(7) ?
C21 O22 C24 C25 . . . . -87.7(9) ?
O23 C23 O24 C26 . . . . 15(3) ?
C22 C23 O24 C26 . . . . -177.1(9) ?
C23 O24 C26 C27 . . . . 150.7(13) ?
O31 C31 C32 C33 . . . . -108(3) ?
O32 C31 C32 C33 . . . . 85(3) ?
O31 C31 C32 C221 . . . . 18(4) ?
O32 C31 C32 C221 . . . . -149(2) ?
C31 C32 C33 O33 . . . . 58(5) ?
C221 C32 C33 O33 . . . . -59(4) ?
C31 C32 C33 O34 . . . . -148(2) ?
C221 C32 C33 O34 . . . . 95(3) ?
O31 C31 O32 C34 . . . . 21(3) ?
C32 C31 O32 C34 . . . . -170.1(15) ?
C31 O32 C34 C35 . . . . 158.2(19) ?
O33 C33 O34 C36 . . . . -29(6) ?
C32 C33 O34 C36 . . . . 177(2) ?
C33 O34 C36 C37 . . . . 96(3) ?
C31 C32 C221 C244 . . . . 67.7(17) ?
C33 C32 C221 C244 . . . . -171.5(10) ?
C31 C32 C221 C231 . . . . -166.6(13) ?
C33 C32 C221 C231 . . . . -45.8(15) ?
C31 C32 C221 C22 . . . . 2E1(3) ?
C33 C32 C221 C22 . . . . 14E1(3) ?
C23 C22 C221 C244 . . . . -171.1(4) ?
C21 C22 C221 C244 . . . . 67.8(9) ?
C23 C22 C221 C231 . . . . -44.6(7) ?
C21 C22 C221 C231 . . . . -165.7(6) ?
C23 C22 C221 C32 . . . . -4E1(3) ?
C21 C22 C221 C32 . . . . -16E1(3) ?
C244 C221 C231 C236 . . . . 29.3(4) ?
C32 C221 C231 C236 . . . . -93.8(13) ?
C22 C221 C231 C236 . . . . -93.7(6) ?
C244 C221 C231 C232 . . . . -151.1(3) ?
C32 C221 C231 C232 . . . . 85.8(13) ?
C22 C221 C231 C232 . . . . 85.9(6) ?
C236 C231 C232 C233 . . . . 3.1(5) ?
C221 C231 C232 C233 . . . . -176.5(3) ?
C231 C232 C233 C234 . . . . 0.9(6) ?
C232 C233 C234 C235 . . . . -4.2(6) ?
C232 C233 C234 Cl24 . . . . 175.9(3) ?
C233 C234 C235 C236 . . . . 3.5(6) ?
Cl24 C234 C235 C236 . . . . -176.7(3) ?
C232 C231 C236 C235 . . . . -3.9(5) ?
C221 C231 C236 C235 . . . . 175.7(3) ?
C234 C235 C236 C231 . . . . 0.7(6) ?
C245 N241 N242 C243 . . . . 4.8(3) ?
C245 N241 N242 C251 . . . . 168.2(3) ?
N241 N242 C243 O243 . . . . 176.3(3) ?
C251 N242 C243 O243 . . . . 14.5(5) ?
N241 N242 C243 C244 . . . . -3.1(3) ?
C251 N242 C243 C244 . . . . -165.0(3) ?
O243 C243 C244 C245 . . . . -179.0(4) ?
N242 C243 C244 C245 . . . . 0.3(4) ?
O243 C243 C244 C221 . . . . 0.8(6) ?
N242 C243 C244 C221 . . . . -179.9(3) ?
C231 C221 C244 C245 . . . . 99.7(4) ?
C32 C221 C244 C245 . . . . -136.1(9) ?
C22 C221 C244 C245 . . . . -133.1(5) ?
C231 C221 C244 C243 . . . . -80.0(4) ?
C32 C221 C244 C243 . . . . 44.2(9) ?
C22 C221 C244 C243 . . . . 47.2(5) ?
N242 N241 C245 C244 . . . . -4.6(3) ?
N242 N241 C245 C246 . . . . 174.4(3) ?
C243 C244 C245 N241 . . . . 2.6(4) ?
C221 C244 C245 N241 . . . . -177.1(3) ?
C243 C244 C245 C246 . . . . -176.2(3) ?
C221 C244 C245 C246 . . . . 4.0(6) ?
C243 N242 C251 C256 . . . . 130.0(3) ?
N241 N242 C251 C256 . . . . -30.0(4) ?
C243 N242 C251 C252 . . . . -48.7(5) ?
N241 N242 C251 C252 . . . . 151.4(3) ?
C256 C251 C252 C253 . . . . -0.2(5) ?
N242 C251 C252 C253 . . . . 178.4(3) ?
C251 C252 C253 C254 . . . . -0.3(6) ?
C252 C253 C254 C255 . . . . 1.1(6) ?
C253 C254 C255 C256 . . . . -1.3(6) ?
C254 C255 C256 C251 . . . . 0.8(5) ?
C252 C251 C256 C255 . . . . 0.0(5) ?
N242 C251 C256 C255 . . . . -178.7(3) ?

_cod_database_fobs_code 2243670
