#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/25/7202522.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_7202522
loop_
_publ_author_name
'Chawla, Har Mohindra'
'Hundal, Geeta'
'Singh, Suneel Pratap'
'Upreti, Shailesh'
_publ_section_title
;
 Conformational morphosis in azocalix[4]arenes
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              119
_journal_paper_doi               10.1039/b613841a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C36 H33 N3 O4, C H Cl3'
_chemical_formula_sum            'C37 H34 Cl3 N3 O4'
_chemical_formula_weight         691.02
_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                96.859(4)
_cell_angle_beta                 93.214(4)
_cell_angle_gamma                99.553(4)
_cell_formula_units_Z            2
_cell_length_a                   10.239(3)
_cell_length_b                   12.349(3)
_cell_length_c                   13.888(3)
_cell_measurement_reflns_used    3947
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.39
_cell_volume                     1714.1(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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13043
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0647
_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)+(0.0947P)²+1.0209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1737
_refine_ls_wR_factor_ref         0.1859
_reflns_number_gt                4941
_reflns_number_total             6346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613841a.txt
_cod_data_source_block           4suneelm
_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               7202522
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
O1 O 0.60640(17) 0.28843(15) 0.33624(13) 0.0468(5) Uani 1 1 d . . .
H1 H 0.5383 0.2451 0.3154 0.070 Uiso 1 1 calc R . .
O2 O 0.40207(17) 0.12885(15) 0.24396(13) 0.0478(5) Uani 1 1 d . . .
O3 O 0.65967(19) 0.07780(15) 0.21679(16) 0.0558(5) Uani 1 1 d . . .
O4 O 0.87114(19) 0.28228(16) 0.24512(14) 0.0530(5) Uani 1 1 d . . .
N1 N 0.5849(2) 0.50264(18) 0.70666(16) 0.0494(6) Uani 1 1 d . . .
N2 N 0.4741(2) 0.49518(18) 0.74076(17) 0.0510(6) Uani 1 1 d . . .
N3 N 0.3329(3) 0.6169(2) 0.95303(19) 0.0643(7) Uani 1 1 d . . .
C1 C 0.5925(2) 0.33420(19) 0.42735(18) 0.0395(6) Uani 1 1 d . . .
C2 C 0.4720(2) 0.31976(19) 0.47198(19) 0.0395(6) Uani 1 1 d . . .
C3 C 0.4698(3) 0.3745(2) 0.56401(19) 0.0439(6) Uani 1 1 d . . .
H3 H 0.3908 0.3664 0.5945 0.053 Uiso 1 1 calc R . .
C4 C 0.5821(3) 0.4415(2) 0.61281(19) 0.0440(6) Uani 1 1 d . . .
C5 C 0.7009(3) 0.4537(2) 0.5676(2) 0.0457(6) Uani 1 1 d . . .
H5 H 0.7767 0.4975 0.6004 0.055 Uiso 1 1 calc R . .
C6 C 0.7075(2) 0.40171(19) 0.47482(19) 0.0408(6) Uani 1 1 d . . .
C7 C 0.8340(2) 0.4158(2) 0.4232(2) 0.0448(6) Uani 1 1 d . . .
H7A H 0.8960 0.4787 0.4567 0.054 Uiso 1 1 calc R . .
H7B H 0.8143 0.4309 0.3574 0.054 Uiso 1 1 calc R . .
C8 C 0.8979(2) 0.3125(2) 0.41944(19) 0.0420(6) Uani 1 1 d . . .
C9 C 0.9435(3) 0.2786(2) 0.5043(2) 0.0509(7) Uani 1 1 d . . .
H9 H 0.9409 0.3223 0.5633 0.061 Uiso 1 1 calc R . .
C10 C 0.9929(3) 0.1814(3) 0.5031(3) 0.0611(8) Uani 1 1 d . . .
H10 H 1.0283 0.1621 0.5604 0.073 Uiso 1 1 calc R . .
C11 C 0.9897(3) 0.1128(2) 0.4169(3) 0.0594(8) Uani 1 1 d . . .
H11 H 1.0187 0.0453 0.4171 0.071 Uiso 1 1 calc R . .
C12 C 0.9442(2) 0.1426(2) 0.3303(2) 0.0480(7) Uani 1 1 d . . .
C13 C 0.9052(2) 0.2460(2) 0.33185(19) 0.0430(6) Uani 1 1 d . . .
C14 C 0.9319(3) 0.0616(2) 0.2376(3) 0.0604(8) Uani 1 1 d . . .
H14A H 0.9147 0.0995 0.1823 0.072 Uiso 1 1 calc R . .
H14B H 1.0154 0.0352 0.2302 0.072 Uiso 1 1 calc R . .
C15 C 0.8215(3) -0.0365(2) 0.2383(2) 0.0517(7) Uani 1 1 d . . .
C16 C 0.8493(3) -0.1406(2) 0.2514(2) 0.0572(7) Uani 1 1 d . . .
H16 H 0.9372 -0.1510 0.2575 0.069 Uiso 1 1 calc R . .
C17 C 0.7483(3) -0.2286(2) 0.2555(2) 0.0562(7) Uani 1 1 d . . .
H17 H 0.7683 -0.2977 0.2645 0.067 Uiso 1 1 calc R . .
C18 C 0.6184(3) -0.2143(2) 0.2461(2) 0.0506(7) Uani 1 1 d . . .
H18 H 0.5511 -0.2741 0.2492 0.061 Uiso 1 1 calc R . .
C19 C 0.5849(3) -0.1127(2) 0.23217(18) 0.0457(6) Uani 1 1 d . . .
C20 C 0.6889(3) -0.0253(2) 0.22766(19) 0.0445(6) Uani 1 1 d . . .
C21 C 0.4413(3) -0.0981(2) 0.2224(2) 0.0496(7) Uani 1 1 d . . .
H21A H 0.3859 -0.1704 0.2053 0.060 Uiso 1 1 calc R . .
H21B H 0.4293 -0.0552 0.1694 0.060 Uiso 1 1 calc R . .
C22 C 0.3945(2) -0.0410(2) 0.3139(2) 0.0448(6) Uani 1 1 d . . .
C23 C 0.3689(3) -0.0976(2) 0.3933(2) 0.0489(7) Uani 1 1 d . . .
H23 H 0.3769 -0.1719 0.3889 0.059 Uiso 1 1 calc R . .
C24 C 0.3319(3) -0.0456(2) 0.4786(2) 0.0516(7) Uani 1 1 d . . .
H24 H 0.3121 -0.0853 0.5304 0.062 Uiso 1 1 calc R . .
C25 C 0.3245(2) 0.0659(2) 0.4864(2) 0.0485(6) Uani 1 1 d . . .
H25 H 0.3027 0.1014 0.5447 0.058 Uiso 1 1 calc R . .
C26 C 0.3489(2) 0.1257(2) 0.4092(2) 0.0436(6) Uani 1 1 d . . .
C27 C 0.3798(2) 0.0697(2) 0.3229(2) 0.0425(6) Uani 1 1 d . . .
C28 C 0.3469(2) 0.2493(2) 0.4203(2) 0.0467(6) Uani 1 1 d . . .
H28A H 0.3339 0.2713 0.3562 0.056 Uiso 1 1 calc R . .
H28B H 0.2716 0.2637 0.4561 0.056 Uiso 1 1 calc R . .
C29 C 0.4761(3) 0.5556(2) 0.83520(19) 0.0476(6) Uani 1 1 d . . .
C30 C 0.5870(3) 0.5998(3) 0.8972(2) 0.0598(8) Uani 1 1 d . . .
H30 H 0.6717 0.5937 0.8788 0.072 Uiso 1 1 calc R . .
C31 C 0.5690(4) 0.6532(3) 0.9867(2) 0.0672(9) Uani 1 1 d . . .
H31 H 0.6415 0.6847 1.0302 0.081 Uiso 1 1 calc R . .
C32 C 0.4417(4) 0.6592(3) 1.0110(2) 0.0653(9) Uani 1 1 d . . .
H32 H 0.4310 0.6952 1.0720 0.078 Uiso 1 1 calc R . .
C33 C 0.3529(3) 0.5664(3) 0.8666(2) 0.0575(7) Uani 1 1 d . . .
H33 H 0.2787 0.5363 0.8243 0.069 Uiso 1 1 calc R . .
C34 C 0.9783(4) 0.3508(3) 0.2100(3) 0.0809(11) Uani 1 1 d . . .
H34A H 1.0104 0.4138 0.2578 0.121 Uiso 1 1 calc R . .
H34B H 0.9485 0.3754 0.1509 0.121 Uiso 1 1 calc R . .
H34C H 1.0486 0.3095 0.1975 0.121 Uiso 1 1 calc R . .
C36 C 0.2859(3) 0.1273(3) 0.1815(3) 0.0710(9) Uani 1 1 d . . .
H36A H 0.2434 0.0521 0.1613 0.107 Uiso 1 1 calc R . .
H36B H 0.3105 0.1621 0.1253 0.107 Uiso 1 1 calc R . .
H36C H 0.2258 0.1669 0.2158 0.107 Uiso 1 1 calc R . .
C35 C 0.6462(4) 0.0995(3) 0.1193(3) 0.0834(11) Uani 1 1 d . . .
H35A H 0.7237 0.0859 0.0872 0.125 Uiso 1 1 calc R . .
H35B H 0.6367 0.1754 0.1183 0.125 Uiso 1 1 calc R . .
H35C H 0.5691 0.0519 0.0861 0.125 Uiso 1 1 calc R . .
C1S C 0.0870(4) 0.6740(3) 0.0797(3) 0.0820(11) Uani 1 1 d . . .
H1S H 0.1398 0.6407 0.0314 0.098 Uiso 1 1 calc R . .
Cl1 Cl -0.07918(10) 0.60876(10) 0.05510(10) 0.1030(4) Uani 1 1 d . . .
Cl2 Cl 0.10507(16) 0.81439(10) 0.07108(12) 0.1252(5) Uani 1 1 d . . .
Cl3 Cl 0.14615(17) 0.65222(16) 0.19379(11) 0.1498(7) Uani 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'
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
C1 O1 H1 109.5 . . ?
C27 O2 C36 114.3(2) . . ?
C20 O3 C35 114.7(2) . . ?
C13 O4 C34 113.0(2) . . ?
N2 N1 C4 113.6(2) . . ?
N1 N2 C29 114.0(2) . . ?
C33 N3 C32 115.7(3) . . ?
O1 C1 C6 115.0(2) . . ?
O1 C1 C2 123.6(2) . . ?
C6 C1 C2 121.5(2) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C28 120.4(2) . . ?
C1 C2 C28 121.7(2) . . ?
C2 C3 C4 122.0(2) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 N1 124.5(2) . . ?
C5 C4 N1 116.2(2) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C7 122.0(2) . . ?
C1 C6 C7 119.4(2) . . ?
C6 C7 C8 111.4(2) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C13 118.0(2) . . ?
C9 C8 C7 120.2(2) . . ?
C13 C8 C7 121.7(2) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 C14 119.8(3) . . ?
C13 C12 C14 122.0(3) . . ?
O4 C13 C8 119.4(2) . . ?
O4 C13 C12 119.3(2) . . ?
C8 C13 C12 121.3(3) . . ?
C15 C14 C12 112.0(2) . . ?
C15 C14 H14A 109.2 . . ?
C12 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C12 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C20 C15 C16 117.6(3) . . ?
C20 C15 C14 121.2(3) . . ?
C16 C15 C14 121.2(3) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C20 117.3(3) . . ?
C18 C19 C21 121.0(2) . . ?
C20 C19 C21 121.7(2) . . ?
O3 C20 C15 118.4(2) . . ?
O3 C20 C19 119.0(2) . . ?
C15 C20 C19 122.6(3) . . ?
C19 C21 C22 113.9(2) . . ?
C19 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
C19 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C27 117.6(2) . . ?
C23 C22 C21 120.5(2) . . ?
C27 C22 C21 121.9(2) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 121.3(3) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 117.8(2) . . ?
C25 C26 C28 120.8(2) . . ?
C27 C26 C28 121.4(2) . . ?
C26 C27 C22 122.4(2) . . ?
C26 C27 O2 118.2(2) . . ?
C22 C27 O2 119.3(2) . . ?
C2 C28 C26 114.0(2) . . ?
C2 C28 H28A 108.8 . . ?
C26 C28 H28A 108.8 . . ?
C2 C28 H28B 108.8 . . ?
C26 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C33 118.4(3) . . ?
C30 C29 N2 126.5(3) . . ?
C33 C29 N2 115.1(3) . . ?
C31 C30 C29 118.2(3) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C30 C31 C32 118.8(3) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N3 C32 C31 124.4(3) . . ?
N3 C32 H32 117.8 . . ?
C31 C32 H32 117.8 . . ?
N3 C33 C29 124.5(3) . . ?
N3 C33 H33 117.7 . . ?
C29 C33 H33 117.7 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C36 H36A 109.5 . . ?
O2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cl3 C1S Cl2 110.6(2) . . ?
Cl3 C1S Cl1 110.2(2) . . ?
Cl2 C1S Cl1 111.3(2) . . ?
Cl3 C1S H1S 108.2 . . ?
Cl2 C1S H1S 108.2 . . ?
Cl1 C1S H1S 108.2 . . ?
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
O1 C1 1.348(3) . ?
O1 H1 0.8200 . ?
O2 C27 1.396(3) . ?
O2 C36 1.428(4) . ?
O3 C20 1.379(3) . ?
O3 C35 1.415(4) . ?
O4 C13 1.381(3) . ?
O4 C34 1.417(4) . ?
N1 N2 1.248(3) . ?
N1 C4 1.422(3) . ?
N2 C29 1.427(3) . ?
N3 C33 1.328(4) . ?
N3 C32 1.329(4) . ?
C1 C6 1.404(4) . ?
C1 C2 1.407(3) . ?
C2 C3 1.376(4) . ?
C2 C28 1.514(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(4) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.511(3) . ?
C7 C8 1.524(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.379(4) . ?
C8 C13 1.397(4) . ?
C9 C10 1.377(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.378(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(4) . ?
C12 C14 1.518(4) . ?
C14 C15 1.515(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.390(4) . ?
C15 C16 1.392(4) . ?
C16 C17 1.379(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.372(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(4) . ?
C19 C21 1.511(4) . ?
C21 C22 1.519(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.389(4) . ?
C22 C27 1.392(4) . ?
C23 C24 1.382(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(4) . ?
C26 C28 1.518(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.379(4) . ?
C29 C33 1.379(4) . ?
C30 C31 1.373(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C1S Cl3 1.731(5) . ?
C1S Cl2 1.732(4) . ?
C1S Cl1 1.754(4) . ?
C1S H1S 0.9800 . ?
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
C4 N1 N2 C29 179.6(2) . . . . ?
O1 C1 C2 C3 -177.5(2) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
O1 C1 C2 C28 0.7(4) . . . . ?
C6 C1 C2 C28 178.5(2) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C28 C2 C3 C4 -178.8(2) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C2 C3 C4 N1 178.0(2) . . . . ?
N2 N1 C4 C3 -3.2(4) . . . . ?
N2 N1 C4 C5 175.0(2) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
N1 C4 C5 C6 -177.3(2) . . . . ?
C4 C5 C6 C1 -1.3(4) . . . . ?
C4 C5 C6 C7 178.5(2) . . . . ?
O1 C1 C6 C5 178.6(2) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
O1 C1 C6 C7 -1.1(3) . . . . ?
C2 C1 C6 C7 -179.1(2) . . . . ?
C5 C6 C7 C8 105.9(3) . . . . ?
C1 C6 C7 C8 -74.4(3) . . . . ?
C6 C7 C8 C9 -63.6(3) . . . . ?
C6 C7 C8 C13 112.6(3) . . . . ?
C13 C8 C9 C10 -1.0(4) . . . . ?
C7 C8 C9 C10 175.3(2) . . . . ?
C8 C9 C10 C11 -4.0(4) . . . . ?
C9 C10 C11 C12 3.5(4) . . . . ?
C10 C11 C12 C13 2.0(4) . . . . ?
C10 C11 C12 C14 -175.3(3) . . . . ?
C34 O4 C13 C8 86.1(3) . . . . ?
C34 O4 C13 C12 -94.9(3) . . . . ?
C9 C8 C13 O4 -174.5(2) . . . . ?
C7 C8 C13 O4 9.3(3) . . . . ?
C9 C8 C13 C12 6.6(4) . . . . ?
C7 C8 C13 C12 -169.6(2) . . . . ?
C11 C12 C13 O4 174.0(2) . . . . ?
C14 C12 C13 O4 -8.8(4) . . . . ?
C11 C12 C13 C8 -7.1(4) . . . . ?
C14 C12 C13 C8 170.1(2) . . . . ?
C11 C12 C14 C15 69.3(3) . . . . ?
C13 C12 C14 C15 -107.9(3) . . . . ?
C12 C14 C15 C20 72.4(4) . . . . ?
C12 C14 C15 C16 -106.4(3) . . . . ?
C20 C15 C16 C17 -1.2(4) . . . . ?
C14 C15 C16 C17 177.6(3) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C17 C18 C19 C21 -179.8(3) . . . . ?
C35 O3 C20 C15 90.7(3) . . . . ?
C35 O3 C20 C19 -92.3(3) . . . . ?
C16 C15 C20 O3 178.6(2) . . . . ?
C14 C15 C20 O3 -0.2(4) . . . . ?
C16 C15 C20 C19 1.7(4) . . . . ?
C14 C15 C20 C19 -177.1(3) . . . . ?
C18 C19 C20 O3 -178.1(2) . . . . ?
C21 C19 C20 O3 1.9(4) . . . . ?
C18 C19 C20 C15 -1.2(4) . . . . ?
C21 C19 C20 C15 178.8(2) . . . . ?
C18 C19 C21 C22 102.2(3) . . . . ?
C20 C19 C21 C22 -77.8(3) . . . . ?
C19 C21 C22 C23 -74.9(3) . . . . ?
C19 C21 C22 C27 103.0(3) . . . . ?
C27 C22 C23 C24 -0.8(4) . . . . ?
C21 C22 C23 C24 177.2(2) . . . . ?
C22 C23 C24 C25 -2.3(4) . . . . ?
C23 C24 C25 C26 2.3(4) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C24 C25 C26 C28 -177.1(2) . . . . ?
C25 C26 C27 C22 -3.9(4) . . . . ?
C28 C26 C27 C22 173.8(2) . . . . ?
C25 C26 C27 O2 178.8(2) . . . . ?
C28 C26 C27 O2 -3.5(3) . . . . ?
C23 C22 C27 C26 3.9(4) . . . . ?
C21 C22 C27 C26 -174.0(2) . . . . ?
C23 C22 C27 O2 -178.7(2) . . . . ?
C21 C22 C27 O2 3.3(4) . . . . ?
C36 O2 C27 C26 -90.5(3) . . . . ?
C36 O2 C27 C22 92.0(3) . . . . ?
C3 C2 C28 C26 -110.0(3) . . . . ?
C1 C2 C28 C26 71.8(3) . . . . ?
C25 C26 C28 C2 78.8(3) . . . . ?
C27 C26 C28 C2 -98.9(3) . . . . ?
N1 N2 C29 C30 -14.0(4) . . . . ?
N1 N2 C29 C33 168.1(2) . . . . ?
C33 C29 C30 C31 -0.5(4) . . . . ?
N2 C29 C30 C31 -178.3(3) . . . . ?
C29 C30 C31 C32 0.6(5) . . . . ?
C33 N3 C32 C31 -0.2(5) . . . . ?
C30 C31 C32 N3 -0.3(5) . . . . ?
C32 N3 C33 C29 0.3(5) . . . . ?
C30 C29 C33 N3 0.0(5) . . . . ?
N2 C29 C33 N3 178.1(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21197748
