#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/04/7200469.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_7200469
loop_
_publ_author_name
'Kalita, Dipjyoti'
'Sarma, Rupam'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Formation of symmetry non-equivalent molecules in urea and carbamate
 derivatives: the role of anion
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              803
_journal_paper_doi               10.1039/b815962a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C32 H28 Cl2 N4 O13'
_chemical_formula_weight         747.48
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.989(5)
_cell_angle_beta                 93.671(5)
_cell_angle_gamma                97.095(5)
_cell_formula_units_Z            2
_cell_length_a                   7.428(2)
_cell_length_b                   13.936(4)
_cell_length_c                   17.274(5)
_cell_measurement_reflns_used    534
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.15
_cell_measurement_theta_min      3.90
_cell_volume                     1667.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.2040
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11187
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         3.90
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.331
_refine_ls_R_factor_all          0.2752
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1671
_reflns_number_gt                2489
_reflns_number_total             7980
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815962a.txt
_cod_data_source_block           8hqphncohclo4_0m
_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 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7200469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3540(9) 0.9358(6) 0.2836(4) 0.0719(18) Uani 1 1 d . . .
H1A H 0.3619 0.9001 0.2284 0.086 Uiso 1 1 calc R . .
C2 C 0.4310(8) 1.0379(5) 0.3173(4) 0.0690(17) Uani 1 1 d . . .
H2 H 0.4929 1.0707 0.2855 0.083 Uiso 1 1 calc R . .
C3 C 0.4152(7) 1.0893(4) 0.3966(4) 0.0600(16) Uani 1 1 d . . .
H3A H 0.4641 1.1585 0.4192 0.072 Uiso 1 1 calc R . .
C4 C 0.3274(7) 1.0410(4) 0.4457(3) 0.0472(13) Uani 1 1 d . . .
C5 C 0.3118(7) 1.0899(4) 0.5296(3) 0.0561(15) Uani 1 1 d . . .
H5 H 0.3591 1.1590 0.5545 0.067 Uiso 1 1 calc R . .
C6 C 0.2289(8) 1.0376(4) 0.5746(3) 0.0611(16) Uani 1 1 d . . .
H6 H 0.2196 1.0709 0.6300 0.073 Uiso 1 1 calc R . .
C7 C 0.1567(7) 0.9330(4) 0.5375(3) 0.0561(15) Uani 1 1 d . . .
H7 H 0.1004 0.8973 0.5687 0.067 Uiso 1 1 calc R . .
C8 C 0.1687(7) 0.8833(4) 0.4558(3) 0.0511(14) Uani 1 1 d . . .
C9 C 0.2539(7) 0.9356(4) 0.4099(3) 0.0453(13) Uani 1 1 d . . .
C10 C 0.1699(9) 0.7076(4) 0.4330(3) 0.0609(16) Uani 1 1 d . . .
C11 C 0.0955(10) 0.5193(4) 0.3966(3) 0.0637(16) Uani 1 1 d . . .
C12 C -0.0492(9) 0.4421(5) 0.3775(3) 0.0784(19) Uani 1 1 d . . .
H12 H -0.1657 0.4553 0.3657 0.094 Uiso 1 1 calc R . .
C13 C -0.0254(13) 0.3455(5) 0.3752(4) 0.099(2) Uani 1 1 d . . .
H13 H -0.1254 0.2936 0.3620 0.118 Uiso 1 1 calc R . .
C14 C 0.1439(16) 0.3251(6) 0.3922(5) 0.119(3) Uani 1 1 d . . .
H14 H 0.1606 0.2595 0.3906 0.142 Uiso 1 1 calc R . .
C15 C 0.2877(12) 0.4012(6) 0.4115(5) 0.121(3) Uani 1 1 d . . .
H15 H 0.4030 0.3874 0.4244 0.146 Uiso 1 1 calc R . .
C16 C 0.2680(11) 0.5007(5) 0.4125(4) 0.100(2) Uani 1 1 d . . .
H16 H 0.3686 0.5519 0.4237 0.120 Uiso 1 1 calc R . .
C17 C 0.4405(8) 0.2644(5) -0.0769(3) 0.0658(17) Uani 1 1 d . . .
H17 H 0.4127 0.2480 -0.1334 0.079 Uiso 1 1 calc R . .
C18 C 0.5334(8) 0.3596(5) -0.0304(4) 0.0705(18) Uani 1 1 d . . .
H18 H 0.5683 0.4081 -0.0550 0.085 Uiso 1 1 calc R . .
C19 C 0.5734(8) 0.3819(4) 0.0515(4) 0.0680(17) Uani 1 1 d . . .
H19 H 0.6387 0.4458 0.0825 0.082 Uiso 1 1 calc R . .
C20 C 0.5191(7) 0.3110(4) 0.0915(4) 0.0586(15) Uani 1 1 d . . .
C21 C 0.5509(9) 0.3304(5) 0.1761(4) 0.0732(18) Uani 1 1 d . . .
H21 H 0.6115 0.3938 0.2107 0.088 Uiso 1 1 calc R . .
C22 C 0.4929(10) 0.2563(5) 0.2072(4) 0.090(2) Uani 1 1 d . . .
H22 H 0.5168 0.2689 0.2634 0.108 Uiso 1 1 calc R . .
C23 C 0.3987(9) 0.1619(4) 0.1574(4) 0.0708(18) Uani 1 1 d . . .
H23 H 0.3565 0.1133 0.1808 0.085 Uiso 1 1 calc R . .
C24 C 0.3675(7) 0.1397(4) 0.0750(3) 0.0516(14) Uani 1 1 d . . .
C25 C 0.4271(7) 0.2153(4) 0.0417(3) 0.0468(13) Uani 1 1 d . . .
C26 C 0.2579(8) -0.0431(4) 0.0300(4) 0.0548(15) Uani 1 1 d . . .
C27 C 0.0695(7) -0.2117(4) -0.0436(4) 0.0516(14) Uani 1 1 d . . .
C28 C 0.0527(8) -0.2473(4) 0.0219(4) 0.0648(16) Uani 1 1 d . . .
H28 H 0.0929 -0.2041 0.0755 0.078 Uiso 1 1 calc R . .
C29 C -0.0247(8) -0.3479(5) 0.0067(4) 0.0705(17) Uani 1 1 d . . .
H29 H -0.0376 -0.3721 0.0506 0.085 Uiso 1 1 calc R . .
C30 C -0.0827(8) -0.4126(5) -0.0717(5) 0.080(2) Uani 1 1 d . . .
H30 H -0.1311 -0.4808 -0.0815 0.096 Uiso 1 1 calc R . .
C31 C -0.0682(9) -0.3750(5) -0.1355(4) 0.0804(19) Uani 1 1 d . . .
H31 H -0.1108 -0.4184 -0.1887 0.096 Uiso 1 1 calc R . .
C32 C 0.0062(8) -0.2766(5) -0.1238(3) 0.0641(16) Uani 1 1 d . . .
H32 H 0.0149 -0.2529 -0.1681 0.077 Uiso 1 1 calc R . .
Cl1 Cl 0.6222(3) 0.63856(12) 0.26046(11) 0.0725(5) Uani 1 1 d . . .
Cl2 Cl 0.8922(2) 0.01500(14) 0.21608(10) 0.0678(5) Uani 1 1 d . . .
N1 N 0.2699(6) 0.8886(3) 0.3287(3) 0.0563(12) Uani 1 1 d . . .
H1 H 0.2227 0.8251 0.3059 0.068 Uiso 1 1 calc R . .
N2 N 0.0601(6) 0.6171(3) 0.3975(3) 0.0677(14) Uani 1 1 d . . .
H2A H -0.0429 0.6189 0.3727 0.081 Uiso 1 1 calc R . .
N3 N 0.3910(6) 0.1962(3) -0.0408(3) 0.0561(12) Uani 1 1 d . . .
H3 H 0.3332 0.1370 -0.0709 0.067 Uiso 1 1 calc R . .
N4 N 0.1390(6) -0.1090(3) -0.0333(3) 0.0590(12) Uani 1 1 d . . .
H4 H 0.1024 -0.0857 -0.0710 0.071 Uiso 1 1 calc R . .
O1 O 0.0857(5) 0.7827(3) 0.4166(2) 0.0671(11) Uani 1 1 d . . .
O2 O 0.2703(5) 0.0517(3) 0.0184(2) 0.0662(11) Uani 1 1 d . . .
O3 O 0.6667(7) 0.6207(4) 0.3341(3) 0.1199(17) Uani 1 1 d . . .
O4 O 0.4565(6) 0.5781(3) 0.2172(3) 0.0997(15) Uani 1 1 d . . .
O5 O 0.7603(7) 0.6112(4) 0.2078(3) 0.1305(19) Uani 1 1 d . . .
O6 O 0.6089(7) 0.7431(3) 0.2771(3) 0.1151(17) Uani 1 1 d . . .
O7 O 0.9958(8) 0.0216(4) 0.1537(3) 0.152(2) Uani 1 1 d . . .
O8 O 0.7400(10) -0.0416(6) 0.1924(4) 0.262(5) Uani 1 1 d . . .
O9 O 0.8651(17) 0.0943(6) 0.2654(7) 0.399(10) Uani 1 1 d . . .
O10 O 0.9746(14) -0.0195(15) 0.2585(8) 0.442(12) Uani 1 1 d . . .
O12 O 0.3157(6) 0.7230(3) 0.4709(3) 0.0830(13) Uani 1 1 d . . .
O13 O 0.3382(5) -0.0586(3) 0.0854(2) 0.0692(11) Uani 1 1 d . . .
O11 O 0.1521(6) 0.6924(4) 0.2231(3) 0.0893(16) Uiso 1 1 d . . .
H11B H 0.044(10) 0.694(5) 0.225(4) 0.134 Uiso 1 1 d . . .
H11A H 0.163(10) 0.654(5) 0.253(4) 0.134 Uiso 1 1 d . . .
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'
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'
H H 0.0000 0.0000 '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
N1 C1 C2 120.7(6) . . ?
C3 C2 C1 119.1(6) . . ?
C2 C3 C4 121.3(5) . . ?
C3 C4 C5 123.8(5) . . ?
C3 C4 C9 118.3(5) . . ?
C5 C4 C9 117.9(5) . . ?
C6 C5 C4 120.9(5) . . ?
C5 C6 C7 120.0(5) . . ?
C8 C7 C6 120.5(5) . . ?
C7 C8 C9 119.8(5) . . ?
C7 C8 O1 121.3(5) . . ?
C9 C8 O1 118.8(5) . . ?
N1 C9 C8 121.5(5) . . ?
N1 C9 C4 117.6(5) . . ?
C8 C9 C4 120.9(5) . . ?
O12 C10 N2 127.7(6) . . ?
O12 C10 O1 124.2(5) . . ?
N2 C10 O1 108.1(5) . . ?
C12 C11 C16 120.2(6) . . ?
C12 C11 N2 117.7(6) . . ?
C16 C11 N2 122.1(6) . . ?
C11 C12 C13 121.0(7) . . ?
C14 C13 C12 120.2(7) . . ?
C15 C14 C13 119.3(8) . . ?
C14 C15 C16 121.9(8) . . ?
C11 C16 C15 117.5(7) . . ?
N3 C17 C18 119.6(5) . . ?
C19 C18 C17 119.4(6) . . ?
C18 C19 C20 122.0(5) . . ?
C25 C20 C21 118.5(5) . . ?
C25 C20 C19 116.6(6) . . ?
C21 C20 C19 124.9(6) . . ?
C22 C21 C20 119.5(6) . . ?
C21 C22 C23 121.5(6) . . ?
C24 C23 C22 120.7(6) . . ?
C23 C24 O2 127.4(5) . . ?
C23 C24 C25 118.5(5) . . ?
O2 C24 C25 114.0(5) . . ?
N3 C25 C20 119.2(5) . . ?
N3 C25 C24 119.6(5) . . ?
C20 C25 C24 121.2(5) . . ?
O13 C26 N4 129.6(6) . . ?
O13 C26 O2 124.7(5) . . ?
N4 C26 O2 105.8(5) . . ?
C28 C27 C32 120.2(5) . . ?
C28 C27 N4 122.7(5) . . ?
C32 C27 N4 117.0(5) . . ?
C27 C28 C29 119.1(5) . . ?
C30 C29 C28 121.1(6) . . ?
C29 C30 C31 118.8(6) . . ?
C32 C31 C30 122.3(6) . . ?
C31 C32 C27 118.5(5) . . ?
O3 Cl1 O6 109.9(3) . . ?
O3 Cl1 O4 112.2(3) . . ?
O6 Cl1 O4 109.3(3) . . ?
O3 Cl1 O5 109.3(4) . . ?
O6 Cl1 O5 109.4(3) . . ?
O4 Cl1 O5 106.7(3) . . ?
O10 Cl2 O9 101.3(10) . . ?
O10 Cl2 O8 106.8(9) . . ?
O9 Cl2 O8 106.7(6) . . ?
O10 Cl2 O7 108.2(6) . . ?
O9 Cl2 O7 117.5(5) . . ?
O8 Cl2 O7 115.0(4) . . ?
C1 N1 C9 123.0(5) . . ?
C10 N2 C11 127.2(5) . . ?
C17 N3 C25 123.2(5) . . ?
C26 N4 C27 126.6(5) . . ?
C10 O1 C8 116.6(4) . . ?
C24 O2 C26 122.2(4) . . ?
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
C1 N1 1.314(7) . ?
C1 C2 1.381(7) . ?
C2 C3 1.345(7) . ?
C3 C4 1.389(7) . ?
C4 C5 1.406(6) . ?
C4 C9 1.416(6) . ?
C5 C6 1.353(6) . ?
C6 C7 1.407(6) . ?
C7 C8 1.369(6) . ?
C8 C9 1.373(6) . ?
C8 O1 1.386(5) . ?
C9 N1 1.362(6) . ?
C10 O12 1.186(6) . ?
C10 N2 1.346(6) . ?
C10 O1 1.377(6) . ?
C11 C12 1.364(7) . ?
C11 C16 1.367(8) . ?
C11 N2 1.414(6) . ?
C12 C13 1.368(8) . ?
C13 C14 1.357(10) . ?
C14 C15 1.349(10) . ?
C15 C16 1.407(8) . ?
C17 N3 1.325(6) . ?
C17 C18 1.375(7) . ?
C18 C19 1.349(7) . ?
C19 C20 1.413(7) . ?
C20 C25 1.393(7) . ?
C20 C21 1.395(7) . ?
C21 C22 1.350(7) . ?
C22 C23 1.386(7) . ?
C23 C24 1.352(6) . ?
C24 O2 1.376(5) . ?
C24 C25 1.395(6) . ?
C25 N3 1.364(5) . ?
C26 O13 1.187(6) . ?
C26 N4 1.357(6) . ?
C26 O2 1.394(6) . ?
C27 C28 1.382(7) . ?
C27 C32 1.398(6) . ?
C27 N4 1.410(6) . ?
C28 C29 1.382(7) . ?
C29 C30 1.366(7) . ?
C30 C31 1.371(7) . ?
C31 C32 1.359(7) . ?
Cl1 O3 1.402(4) . ?
Cl1 O6 1.408(4) . ?
Cl1 O4 1.414(4) . ?
Cl1 O5 1.420(5) . ?
Cl2 O10 1.178(8) . ?
Cl2 O9 1.205(7) . ?
Cl2 O8 1.257(6) . ?
Cl2 O7 1.384(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4 O7 0.86 2.06 2.914(6) 175.2 2_655
N1 H1 O11 0.86 1.92 2.743(6) 160.1 .
O11 H11B O5 0.81(8) 2.22(7) 2.952(7) 150(6) 1_455
N2 H2A O3 0.86 2.22 3.067(7) 167.1 1_455
N3 H3 O8 0.86 2.08 2.816(7) 143.1 2_655
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
N1 C1 C2 C3 -1.5(8) . . . . ?
C1 C2 C3 C4 1.7(8) . . . . ?
C2 C3 C4 C5 177.9(5) . . . . ?
C2 C3 C4 C9 -0.1(7) . . . . ?
C3 C4 C5 C6 -178.1(5) . . . . ?
C9 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C7 0.0(8) . . . . ?
C5 C6 C7 C8 -0.3(8) . . . . ?
C6 C7 C8 C9 0.9(7) . . . . ?
C6 C7 C8 O1 -174.7(4) . . . . ?
C7 C8 C9 N1 179.5(5) . . . . ?
O1 C8 C9 N1 -4.8(7) . . . . ?
C7 C8 C9 C4 -1.0(7) . . . . ?
O1 C8 C9 C4 174.7(4) . . . . ?
C3 C4 C9 N1 -1.7(6) . . . . ?
C5 C4 C9 N1 -179.8(4) . . . . ?
C3 C4 C9 C8 178.7(5) . . . . ?
C5 C4 C9 C8 0.6(7) . . . . ?
C16 C11 C12 C13 1.1(9) . . . . ?
N2 C11 C12 C13 179.9(6) . . . . ?
C11 C12 C13 C14 0.0(11) . . . . ?
C12 C13 C14 C15 0.2(12) . . . . ?
C13 C14 C15 C16 -1.5(13) . . . . ?
C12 C11 C16 C15 -2.4(10) . . . . ?
N2 C11 C16 C15 178.9(6) . . . . ?
C14 C15 C16 C11 2.7(11) . . . . ?
N3 C17 C18 C19 0.3(8) . . . . ?
C17 C18 C19 C20 -1.4(8) . . . . ?
C18 C19 C20 C25 2.1(8) . . . . ?
C18 C19 C20 C21 -177.9(5) . . . . ?
C25 C20 C21 C22 0.3(8) . . . . ?
C19 C20 C21 C22 -179.8(6) . . . . ?
C20 C21 C22 C23 -1.5(9) . . . . ?
C21 C22 C23 C24 2.4(10) . . . . ?
C22 C23 C24 O2 -177.1(6) . . . . ?
C22 C23 C24 C25 -2.1(8) . . . . ?
C21 C20 C25 N3 178.3(4) . . . . ?
C19 C20 C25 N3 -1.6(7) . . . . ?
C21 C20 C25 C24 -0.1(7) . . . . ?
C19 C20 C25 C24 180.0(5) . . . . ?
C23 C24 C25 N3 -177.5(4) . . . . ?
O2 C24 C25 N3 -1.8(6) . . . . ?
C23 C24 C25 C20 0.9(7) . . . . ?
O2 C24 C25 C20 176.6(4) . . . . ?
C32 C27 C28 C29 1.0(8) . . . . ?
N4 C27 C28 C29 177.0(5) . . . . ?
C27 C28 C29 C30 0.7(8) . . . . ?
C28 C29 C30 C31 -2.1(9) . . . . ?
C29 C30 C31 C32 1.8(9) . . . . ?
C30 C31 C32 C27 -0.2(9) . . . . ?
C28 C27 C32 C31 -1.2(8) . . . . ?
N4 C27 C32 C31 -177.5(5) . . . . ?
C2 C1 N1 C9 -0.4(8) . . . . ?
C8 C9 N1 C1 -178.5(5) . . . . ?
C4 C9 N1 C1 2.0(7) . . . . ?
O12 C10 N2 C11 -1.0(10) . . . . ?
O1 C10 N2 C11 177.8(5) . . . . ?
C12 C11 N2 C10 162.6(5) . . . . ?
C16 C11 N2 C10 -18.6(9) . . . . ?
C18 C17 N3 C25 0.1(8) . . . . ?
C20 C25 N3 C17 0.6(7) . . . . ?
C24 C25 N3 C17 179.0(5) . . . . ?
O13 C26 N4 C27 6.4(10) . . . . ?
O2 C26 N4 C27 -173.4(4) . . . . ?
C28 C27 N4 C26 26.9(8) . . . . ?
C32 C27 N4 C26 -156.9(5) . . . . ?
O12 C10 O1 C8 -8.1(8) . . . . ?
N2 C10 O1 C8 173.1(4) . . . . ?
C7 C8 O1 C10 -75.7(6) . . . . ?
C9 C8 O1 C10 108.6(5) . . . . ?
C23 C24 O2 C26 -29.3(8) . . . . ?
C25 C24 O2 C26 155.5(4) . . . . ?
O13 C26 O2 C24 -5.5(8) . . . . ?
N4 C26 O2 C24 174.4(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653558
