#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/51/2205164.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_2205164
loop_
_publ_author_name
'Senge, Mathias O.'
_publ_section_title
;
 Dibenzyl
 5-(2-chloroethyl)-3,7-diethyl-2,8-dimethyldipyrromethane-1,9-dicarboxylate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o506
_journal_page_last               o508
_journal_paper_doi               10.1107/S160053680500245X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C33 H37 Cl N2 O4'
_chemical_formula_moiety         'C33 H37 Cl N2 O4'
_chemical_formula_sum            'C33 H37 Cl N2 O4'
_chemical_formula_weight         561.10
_chemical_name_common
;
Dibenzyl
5-(2-chloroethyl)-3,7-diethyl-2,8-dimethyldipyrromethane-1,9-dicarboxylate
;
_chemical_name_systematic
;
dibenzyl
3,3'-diethyl-4,4'-dimethyl-2,2'-(3-chloropropane-1,1-diyl)dipyrrole-
5,5'-dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.84(3)
_cell_angle_beta                 101.53(3)
_cell_angle_gamma                105.96(3)
_cell_formula_units_Z            2
_cell_length_a                   8.514(4)
_cell_length_b                   13.361(6)
_cell_length_c                   14.020(5)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      19
_cell_volume                     1493.2(12)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1995)'
_computing_data_reduction        'XDISK (Siemens, 1995)'
_computing_molecular_graphics    'XP (Siemens, 1995)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens R3m/V'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7317
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(XABS2; Parkin et al., 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.048P)²+0.6397P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                5327
_reflns_number_total             6854
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su6163.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1493.2(11)
_cod_database_code               2205164
_cod_database_fobs_code          2205164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
N1 0.86880(16) 0.84248(9) 0.40702(9) 0.0231(3) Uani d . 1 N
H1 0.8927 0.9112 0.4134 0.028 Uiso calc R 1 H
C1 0.89271(19) 0.78220(11) 0.48263(11) 0.0239(3) Uani d . 1 C
C2 0.8381(2) 0.67800(12) 0.44331(12) 0.0258(3) Uani d . 1 C
C3 0.7799(2) 0.67607(12) 0.34109(12) 0.0255(3) Uani d . 1 C
C4 0.80244(19) 0.77918(11) 0.32094(11) 0.0232(3) Uani d . 1 C
C5 0.77050(19) 0.82137(12) 0.22341(11) 0.0244(3) Uani d . 1 C
H5 0.7078 0.7595 0.1741 0.029 Uiso calc R 1 H
N2 1.04314(16) 0.96134(10) 0.24056(9) 0.0246(3) Uani d . 1 N
H2 1.0352 0.9944 0.2945 0.029 Uiso calc R 1 H
C6 0.92924(19) 0.87283(11) 0.19119(11) 0.0235(3) Uani d . 1 C
C7 0.9857(2) 0.84452(12) 0.11030(11) 0.0263(3) Uani d . 1 C
C8 1.1388(2) 0.92067(13) 0.11068(12) 0.0281(3) Uani d . 1 C
C9 1.1735(2) 0.99173(12) 0.19342(12) 0.0264(3) Uani d . 1 C
C11 0.9804(2) 0.83264(12) 0.57901(11) 0.0249(3) Uani d . 1 C
C12 1.0997(2) 0.80268(13) 0.74047(12) 0.0334(4) Uani d . 1 C
H12A 1.0493 0.8492 0.7733 0.040 Uiso calc R 1 H
H12B 1.2146 0.8431 0.7375 0.040 Uiso calc R 1 H
C13 1.1037(2) 0.70967(12) 0.79569(11) 0.0288(3) Uani d . 1 C
C14 1.2523(2) 0.70584(14) 0.85481(13) 0.0343(4) Uani d . 1 C
H14 1.3523 0.7606 0.8580 0.041 Uiso calc R 1 H
C15 1.2562(3) 0.62250(15) 0.90952(14) 0.0408(4) Uani d . 1 C
H15 1.3586 0.6207 0.9505 0.049 Uiso calc R 1 H
C16 1.1118(3) 0.54227(15) 0.90464(14) 0.0425(5) Uani d . 1 C
H16 1.1148 0.4854 0.9424 0.051 Uiso calc R 1 H
C17 0.9632(3) 0.54440(15) 0.84514(14) 0.0435(5) Uani d . 1 C
H17 0.8641 0.4886 0.8412 0.052 Uiso calc R 1 H
C18 0.9583(2) 0.62788(14) 0.79112(13) 0.0378(4) Uani d . 1 C
H18 0.8554 0.6295 0.7507 0.045 Uiso calc R 1 H
O1 1.03538(15) 0.92778(8) 0.60131(8) 0.0282(2) Uani d . 1 O
O2 0.99939(15) 0.76292(8) 0.64259(8) 0.0312(3) Uani d . 1 O
C21 0.8462(3) 0.58430(13) 0.49646(13) 0.0374(4) Uani d . 1 C
H21A 0.9591 0.5967 0.5371 0.056 Uiso calc R 1 H
H21B 0.8202 0.5226 0.4488 0.056 Uiso calc R 1 H
H21C 0.7647 0.5723 0.5382 0.056 Uiso calc R 1 H
C31 0.7088(2) 0.57901(12) 0.26918(13) 0.0349(4) Uani d . 1 C
H31A 0.7847 0.5343 0.2806 0.042 Uiso calc R 1 H
H31B 0.7045 0.5994 0.2020 0.042 Uiso calc R 1 H
C32 0.5335(3) 0.51539(15) 0.27634(17) 0.0510(5) Uani d . 1 C
H32A 0.5367 0.4946 0.3426 0.077 Uiso calc R 1 H
H32B 0.4950 0.4526 0.2288 0.077 Uiso calc R 1 H
H32C 0.4564 0.5581 0.2622 0.077 Uiso calc R 1 H
C51 0.6570(2) 0.89354(13) 0.22014(12) 0.0288(3) Uani d . 1 C
H51A 0.7158 0.9568 0.2671 0.035 Uiso calc R 1 H
H51B 0.6365 0.9163 0.1538 0.035 Uiso calc R 1 H
C52 0.4912(2) 0.84169(14) 0.24445(14) 0.0357(4) Uani d . 1 C
H52A 0.4265 0.8930 0.2447 0.043 Uiso calc R 1 H
H52B 0.5110 0.8191 0.3109 0.043 Uiso calc R 1 H
Cl1 0.37083(6) 0.73010(4) 0.15797(4) 0.04837(14) Uani d . 1 Cl
C71 0.8987(2) 0.75102(13) 0.03589(12) 0.0337(4) Uani d . 1 C
H71A 0.8387 0.6932 0.0686 0.040 Uiso calc R 1 H
H71B 0.9838 0.7276 0.0095 0.040 Uiso calc R 1 H
C72 0.7747(3) 0.77275(18) -0.04841(15) 0.0544(6) Uani d . 1 C
H72A 0.6886 0.7945 -0.0231 0.082 Uiso calc R 1 H
H72B 0.7219 0.7091 -0.0943 0.082 Uiso calc R 1 H
H72C 0.8336 0.8287 -0.0823 0.082 Uiso calc R 1 H
C81 1.2387(3) 0.92726(15) 0.03310(14) 0.0396(4) Uani d . 1 C
H81A 1.1895 0.9599 -0.0216 0.059 Uiso calc R 1 H
H81B 1.2374 0.8566 0.0096 0.059 Uiso calc R 1 H
H81C 1.3546 0.9695 0.0606 0.059 Uiso calc R 1 H
C91 1.3165(2) 1.08103(13) 0.23212(12) 0.0298(3) Uani d . 1 C
C92 1.4189(2) 1.23391(13) 0.34861(14) 0.0377(4) Uani d . 1 C
H92A 1.3644 1.2875 0.3637 0.045 Uiso calc R 1 H
H92B 1.4835 1.2587 0.2986 0.045 Uiso calc R 1 H
C93 1.5378(2) 1.22359(13) 0.43993(13) 0.0337(4) Uani d . 1 C
C94 1.6072(2) 1.30919(14) 0.51102(15) 0.0405(4) Uani d . 1 C
H94 1.5726 1.3706 0.5030 0.049 Uiso calc R 1 H
C95 1.7260(3) 1.30640(17) 0.59338(15) 0.0467(5) Uani d . 1 C
H95 1.7748 1.3663 0.6404 0.056 Uiso calc R 1 H
C96 1.7733(2) 1.21642(18) 0.60708(15) 0.0457(5) Uani d . 1 C
H96 1.8542 1.2140 0.6637 0.055 Uiso calc R 1 H
C97 1.7028(2) 1.13028(17) 0.53835(15) 0.0447(5) Uani d . 1 C
H97 1.7337 1.0679 0.5484 0.054 Uiso calc R 1 H
C98 1.5867(2) 1.13377(15) 0.45437(15) 0.0395(4) Uani d . 1 C
H98 1.5407 1.0744 0.4067 0.047 Uiso calc R 1 H
O3 1.44559(15) 1.10451(10) 0.20324(10) 0.0412(3) Uani d . 1 O
O4 1.29119(15) 1.13724(9) 0.30841(9) 0.0338(3) Uani d . 1 O
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_publ_flag
C4 N1 C1 109.47(13) y
C4 N1 H1 125.3 ?
C1 N1 H1 125.3 ?
N1 C1 C2 107.93(14) ?
N1 C1 C11 119.44(13) ?
C2 C1 C11 132.17(14) ?
C1 C2 C3 107.06(14) ?
C1 C2 C21 127.32(15) ?
C3 C2 C21 125.55(14) ?
C4 C3 C2 107.39(14) ?
C4 C3 C31 127.29(15) ?
C2 C3 C31 125.32(14) ?
N1 C4 C3 108.14(14) ?
N1 C4 C5 122.65(13) ?
C3 C4 C5 129.15(14) ?
C6 C5 C4 112.91(13) ?
C6 C5 C51 111.53(13) ?
C4 C5 C51 112.59(13) ?
C6 C5 H5 106.4 ?
C4 C5 H5 106.4 ?
C51 C5 H5 106.4 ?
C6 N2 C9 109.64(13) y
C6 N2 H2 125.2 ?
C9 N2 H2 125.2 ?
N2 C6 C7 108.20(14) ?
N2 C6 C5 122.33(14) ?
C7 C6 C5 129.46(14) ?
C6 C7 C8 107.41(14) ?
C6 C7 C71 126.12(15) ?
C8 C7 C71 126.47(15) ?
C9 C8 C7 106.93(14) ?
C9 C8 C81 126.55(16) ?
C7 C8 C81 126.42(16) ?
N2 C9 C8 107.79(14) ?
N2 C9 C91 121.75(14) ?
C8 C9 C91 130.42(15) ?
O1 C11 O2 123.23(15) ?
O1 C11 C1 124.98(14) ?
O2 C11 C1 111.77(13) ?
O2 C12 C13 107.12(13) ?
O2 C12 H12A 110.3 ?
C13 C12 H12A 110.3 ?
O2 C12 H12B 110.3 ?
C13 C12 H12B 110.3 ?
H12A C12 H12B 108.5 ?
C14 C13 C18 118.97(16) ?
C14 C13 C12 119.88(16) ?
C18 C13 C12 121.12(16) ?
C13 C14 C15 120.42(17) ?
C13 C14 H14 119.8 ?
C15 C14 H14 119.8 ?
C16 C15 C14 120.14(18) ?
C16 C15 H15 119.9 ?
C14 C15 H15 119.9 ?
C17 C16 C15 120.09(17) ?
C17 C16 H16 120.0 ?
C15 C16 H16 120.0 ?
C16 C17 C18 120.02(18) ?
C16 C17 H17 120.0 ?
C18 C17 H17 120.0 ?
C17 C18 C13 120.35(18) ?
C17 C18 H18 119.8 ?
C13 C18 H18 119.8 ?
C11 O2 C12 117.74(13) ?
C2 C21 H21A 109.5 ?
C2 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C2 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
C3 C31 C32 113.27(16) ?
C3 C31 H31A 108.9 ?
C32 C31 H31A 108.9 ?
C3 C31 H31B 108.9 ?
C32 C31 H31B 108.9 ?
H31A C31 H31B 107.7 ?
C31 C32 H32A 109.5 ?
C31 C32 H32B 109.5 ?
H32A C32 H32B 109.5 ?
C31 C32 H32C 109.5 ?
H32A C32 H32C 109.5 ?
H32B C32 H32C 109.5 ?
C52 C51 C5 113.04(14) ?
C52 C51 H51A 109.0 ?
C5 C51 H51A 109.0 ?
C52 C51 H51B 109.0 ?
C5 C51 H51B 109.0 ?
H51A C51 H51B 107.8 ?
C51 C52 Cl1 111.78(13) ?
C51 C52 H52A 109.3 ?
Cl1 C52 H52A 109.3 ?
C51 C52 H52B 109.3 ?
Cl1 C52 H52B 109.3 ?
H52A C52 H52B 107.9 ?
C7 C71 C72 113.18(15) ?
C7 C71 H71A 108.9 ?
C72 C71 H71A 108.9 ?
C7 C71 H71B 108.9 ?
C72 C71 H71B 108.9 ?
H71A C71 H71B 107.8 ?
C71 C72 H72A 109.5 ?
C71 C72 H72B 109.5 ?
H72A C72 H72B 109.5 ?
C71 C72 H72C 109.5 ?
H72A C72 H72C 109.5 ?
H72B C72 H72C 109.5 ?
C8 C81 H81A 109.5 ?
C8 C81 H81B 109.5 ?
H81A C81 H81B 109.5 ?
C8 C81 H81C 109.5 ?
H81A C81 H81C 109.5 ?
H81B C81 H81C 109.5 ?
O3 C91 O4 122.88(16) ?
O3 C91 C9 125.82(16) ?
O4 C91 C9 111.29(14) ?
O4 C92 C93 113.25(15) ?
O4 C92 H92A 108.9 ?
C93 C92 H92A 108.9 ?
O4 C92 H92B 108.9 ?
C93 C92 H92B 108.9 ?
H92A C92 H92B 107.7 ?
C98 C93 C94 118.53(18) ?
C98 C93 C92 122.73(17) ?
C94 C93 C92 118.69(17) ?
C95 C94 C93 121.09(19) ?
C95 C94 H94 119.5 ?
C93 C94 H94 119.5 ?
C96 C95 C94 119.82(19) ?
C96 C95 H95 120.1 ?
C94 C95 H95 120.1 ?
C97 C96 C95 119.68(19) ?
C97 C96 H96 120.2 ?
C95 C96 H96 120.2 ?
C96 C97 C98 120.59(19) ?
C96 C97 H97 119.7 ?
C98 C97 H97 119.7 ?
C93 C98 C97 120.25(19) ?
C93 C98 H98 119.9 ?
C97 C98 H98 119.9 ?
C91 O4 C92 117.02(14) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C4 1.362(2) y
N1 C1 1.3793(19) y
N1 H1 0.8800 ?
C1 C2 1.387(2) y
C1 C11 1.438(2) ?
C2 C3 1.416(2) y
C2 C21 1.499(2) ?
C3 C4 1.389(2) y
C3 C31 1.503(2) ?
C4 C5 1.508(2) y
C5 C6 1.506(2) y
C5 C51 1.538(2) y
C5 H5 1.0000 ?
N2 C6 1.356(2) y
N2 C9 1.380(2) y
N2 H2 0.8800 ?
C6 C7 1.391(2) y
C7 C8 1.415(2) y
C7 C71 1.500(2) ?
C8 C9 1.391(2) y
C8 C81 1.501(2) ?
C9 C91 1.440(2) ?
C11 O1 1.2278(19) ?
C11 O2 1.3401(18) ?
C12 O2 1.451(2) ?
C12 C13 1.501(2) ?
C12 H12A 0.9900 ?
C12 H12B 0.9900 ?
C13 C14 1.382(3) ?
C13 C18 1.396(2) ?
C14 C15 1.387(2) ?
C14 H14 0.9500 ?
C15 C16 1.378(3) ?
C15 H15 0.9500 ?
C16 C17 1.377(3) ?
C16 H16 0.9500 ?
C17 C18 1.384(3) ?
C17 H17 0.9500 ?
C18 H18 0.9500 ?
C21 H21A 0.9800 ?
C21 H21B 0.9800 ?
C21 H21C 0.9800 ?
C31 C32 1.526(3) ?
C31 H31A 0.9900 ?
C31 H31B 0.9900 ?
C32 H32A 0.9800 ?
C32 H32B 0.9800 ?
C32 H32C 0.9800 ?
C51 C52 1.506(2) y
C51 H51A 0.9900 ?
C51 H51B 0.9900 ?
C52 Cl1 1.796(2) y
C52 H52A 0.9900 ?
C52 H52B 0.9900 ?
C71 C72 1.516(3) ?
C71 H71A 0.9900 ?
C71 H71B 0.9900 ?
C72 H72A 0.9800 ?
C72 H72B 0.9800 ?
C72 H72C 0.9800 ?
C81 H81A 0.9800 ?
C81 H81B 0.9800 ?
C81 H81C 0.9800 ?
C91 O3 1.213(2) ?
C91 O4 1.362(2) ?
C92 O4 1.442(2) ?
C92 C93 1.503(3) ?
C92 H92A 0.9900 ?
C92 H92B 0.9900 ?
C93 C98 1.386(3) ?
C93 C94 1.389(3) ?
C94 C95 1.384(3) ?
C94 H94 0.9500 ?
C95 C96 1.380(3) ?
C95 H95 0.9500 ?
C96 C97 1.376(3) ?
C96 H96 0.9500 ?
C97 C98 1.389(3) ?
C97 H97 0.9500 ?
C98 H98 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
N1 H1 O1 2_776 0.88 2.10 2.966(2) 167 yes
N2 H2 O1 2_776 0.88 2.03 2.893(2) 166 yes
C5 H5 Cl1 . 1.00 2.75 3.204(2) 108 yes
C14 H14 O3 2_876 0.95 2.45 3.340(3) 157 yes
C21 H21A O2 . 0.98 2.51 2.886(2) 103 yes
C51 H51A O1 2_776 0.99 2.57 3.489(3) 154 yes
C81 H81C O3 . 0.98 2.47 3.141(3) 125 yes
C92 H92B O3 . 0.99 2.31 2.692(3) 102 yes
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_publ_flag
C4 N1 C1 C2 -0.73(17) ?
C4 N1 C1 C11 172.48(14) ?
N1 C1 C2 C3 0.06(17) ?
C11 C1 C2 C3 -171.95(16) ?
N1 C1 C2 C21 177.02(16) ?
C11 C1 C2 C21 5.0(3) ?
C1 C2 C3 C4 0.61(18) ?
C21 C2 C3 C4 -176.42(16) ?
C1 C2 C3 C31 -179.86(15) ?
C21 C2 C3 C31 3.1(3) ?
C1 N1 C4 C3 1.12(17) ?
C1 N1 C4 C5 -176.41(14) ?
C2 C3 C4 N1 -1.06(17) ?
C31 C3 C4 N1 179.43(15) ?
C2 C3 C4 C5 176.26(15) ?
C31 C3 C4 C5 -3.3(3) ?
N1 C4 C5 C6 71.21(18) y
C3 C4 C5 C6 -105.77(18) y
N1 C4 C5 C51 -56.19(19) y
C3 C4 C5 C51 126.83(17) y
C9 N2 C6 C7 0.03(17) ?
C9 N2 C6 C5 -178.75(13) ?
C4 C5 C6 N2 -65.19(18) ?
C51 C5 C6 N2 62.76(19) y
C4 C5 C6 C7 116.31(17) y
C51 C5 C6 C7 -115.74(18) y
N2 C6 C7 C8 -0.99(17) ?
C5 C6 C7 C8 177.67(15) ?
N2 C6 C7 C71 179.64(14) ?
C5 C6 C7 C71 -1.7(3) ?
C6 C7 C8 C9 1.57(17) ?
C71 C7 C8 C9 -179.07(15) ?
C6 C7 C8 C81 -174.83(16) ?
C71 C7 C8 C81 4.5(3) ?
C6 N2 C9 C8 0.97(17) ?
C6 N2 C9 C91 -177.23(14) ?
C7 C8 C9 N2 -1.55(17) ?
C81 C8 C9 N2 174.84(15) ?
C7 C8 C9 C91 176.44(16) ?
C81 C8 C9 C91 -7.2(3) ?
N1 C1 C11 O1 1.4(2) ?
C2 C1 C11 O1 172.65(17) ?
N1 C1 C11 O2 -177.16(13) ?
C2 C1 C11 O2 -5.9(2) ?
O2 C12 C13 C14 137.08(16) ?
O2 C12 C13 C18 -45.1(2) ?
C18 C13 C14 C15 -0.7(3) ?
C12 C13 C14 C15 177.17(16) ?
C13 C14 C15 C16 0.6(3) ?
C14 C15 C16 C17 0.2(3) ?
C15 C16 C17 C18 -0.9(3) ?
C16 C17 C18 C13 0.7(3) ?
C14 C13 C18 C17 0.1(3) ?
C12 C13 C18 C17 -177.79(17) ?
O1 C11 O2 C12 -4.3(2) ?
C1 C11 O2 C12 174.27(14) ?
C13 C12 O2 C11 -178.93(14) ?
C4 C3 C31 C32 -107.8(2) ?
C2 C3 C31 C32 72.7(2) ?
C6 C5 C51 C52 175.59(14) ?
C4 C5 C51 C52 -56.29(19) ?
C5 C51 C52 Cl1 -62.05(17) y
C6 C7 C71 C72 88.3(2) ?
C8 C7 C71 C72 -90.9(2) ?
N2 C9 C91 O3 169.26(16) ?
C8 C9 C91 O3 -8.5(3) ?
N2 C9 C91 O4 -9.7(2) ?
C8 C9 C91 O4 172.54(16) ?
O4 C92 C93 C98 34.7(3) ?
O4 C92 C93 C94 -148.13(17) ?
C98 C93 C94 C95 1.7(3) ?
C92 C93 C94 C95 -175.57(18) ?
C93 C94 C95 C96 -1.9(3) ?
C94 C95 C96 C97 0.4(3) ?
C95 C96 C97 C98 1.3(3) ?
C94 C93 C98 C97 0.0(3) ?
C92 C93 C98 C97 177.11(18) ?
C96 C97 C98 C93 -1.4(3) ?
O3 C91 O4 C92 6.2(2) ?
C9 C91 O4 C92 -174.77(14) ?
C93 C92 O4 C91 -98.98(18) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21129919
