#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:48:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180356 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202523.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_7202523
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, 0.5 (C2 H2 Cl6)'
_chemical_formula_sum            'C37 H34 Cl3 N3 O4'
_chemical_formula_weight         691.02
_chemical_name_common            5-(pyridylazo)-trimethoxycalix(4)arene
_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                96.551(10)
_cell_angle_beta                 106.222(10)
_cell_angle_gamma                104.465(10)
_cell_formula_units_Z            2
_cell_length_a                   10.142(6)
_cell_length_b                   11.040(7)
_cell_length_c                   16.001(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1632.8(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10653
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.351
_exptl_crystal_size_min          0.165
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         3505
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1014P)²+5.6961P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2331
_refine_ls_wR_factor_ref         0.2529
_reflns_number_gt                2881
_reflns_number_total             3505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613841a.txt
_cod_data_source_block           suneelm
_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_database_code               7202523
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 0.1665(3) 0.2553(2) 0.33465(16) 0.0336(7) Uani 1 1 d . . .
H1 H 0.0856 0.2512 0.3365 0.050 Uiso 1 1 calc R . .
O2 O -0.1137(2) 0.2264(2) 0.31532(16) 0.0356(7) Uani 1 1 d . . .
O3 O -0.0628(3) 0.0161(2) 0.22118(16) 0.0352(7) Uani 1 1 d . . .
O4 O 0.2021(3) 0.0911(2) 0.18286(17) 0.0437(7) Uani 1 1 d . . .
C1 C 0.2623(4) 0.2991(3) 0.4173(3) 0.0316(10) Uani 1 1 d . A .
C2 C 0.2311(4) 0.3509(3) 0.4905(3) 0.0336(10) Uani 1 1 d . . .
C3 C 0.3403(5) 0.3973(3) 0.5692(3) 0.0439(11) Uani 1 1 d . A .
H3 H 0.3213 0.4329 0.6184 0.053 Uiso 1 1 calc R . .
C4 C 0.4798(5) 0.3927(4) 0.5777(3) 0.0504(13) Uani 1 1 d D . .
C5 C 0.5064(4) 0.3397(4) 0.5043(3) 0.0496(13) Uani 1 1 d . A .
H5 H 0.5991 0.3363 0.5098 0.060 Uiso 1 1 calc R . .
C6 C 0.4015(4) 0.2917(4) 0.4234(3) 0.0386(11) Uani 1 1 d . . .
C7 C 0.4272(4) 0.2337(4) 0.3425(3) 0.0465(12) Uani 1 1 d . A .
H7A H 0.5297 0.2574 0.3516 0.056 Uiso 1 1 calc R . .
H7B H 0.3824 0.2674 0.2922 0.056 Uiso 1 1 calc R . .
C8 C 0.3671(4) 0.0891(4) 0.3219(3) 0.0365(10) Uani 1 1 d . . .
C9 C 0.4241(4) 0.0185(4) 0.3817(3) 0.0413(11) Uani 1 1 d . A .
H9 H 0.5025 0.0597 0.4320 0.050 Uiso 1 1 calc R . .
C10 C 0.3655(5) -0.1110(4) 0.3669(3) 0.0440(11) Uani 1 1 d . . .
H10 H 0.4076 -0.1580 0.4052 0.053 Uiso 1 1 calc R A .
C11 C 0.2456(5) -0.1712(4) 0.2960(3) 0.0397(11) Uani 1 1 d . A .
H11 H 0.2035 -0.2584 0.2886 0.048 Uiso 1 1 calc R . .
C12 C 0.1852(4) -0.1048(4) 0.2349(3) 0.0372(10) Uani 1 1 d . . .
C13 C 0.2523(4) 0.0243(4) 0.2468(3) 0.0340(10) Uani 1 1 d . A .
C14 C 0.0494(4) -0.1732(4) 0.1593(3) 0.0472(12) Uani 1 1 d . A .
H14A H 0.0598 -0.2513 0.1313 0.057 Uiso 1 1 calc R . .
H14B H 0.0357 -0.1199 0.1154 0.057 Uiso 1 1 calc R . .
C15 C -0.0824(4) -0.2054(4) 0.1891(2) 0.0390(10) Uani 1 1 d . . .
C16 C -0.1528(5) -0.3297(4) 0.1889(3) 0.0474(12) Uani 1 1 d . A .
H16 H -0.1210 -0.3959 0.1686 0.057 Uiso 1 1 calc R . .
C17 C -0.2699(5) -0.3562(4) 0.2184(3) 0.0491(12) Uani 1 1 d . . .
H17 H -0.3163 -0.4403 0.2183 0.059 Uiso 1 1 calc R A .
C18 C -0.3199(4) -0.2585(4) 0.2485(2) 0.0418(11) Uani 1 1 d . A .
H18 H -0.3988 -0.2778 0.2686 0.050 Uiso 1 1 calc R . .
C19 C -0.2533(4) -0.1343(4) 0.2485(2) 0.0376(10) Uani 1 1 d . . .
C20 C -0.1349(4) -0.1080(4) 0.2178(2) 0.0347(10) Uani 1 1 d . A .
C21 C -0.3059(4) -0.0272(4) 0.2816(3) 0.0417(11) Uani 1 1 d . A .
H21A H -0.3081 0.0313 0.2407 0.050 Uiso 1 1 calc R . .
H21B H -0.4033 -0.0627 0.2819 0.050 Uiso 1 1 calc R . .
C22 C -0.2133(4) 0.0459(4) 0.3735(3) 0.0353(10) Uani 1 1 d . . .
C23 C -0.2147(4) -0.0090(4) 0.4475(3) 0.0379(10) Uani 1 1 d . A .
H23 H -0.2765 -0.0902 0.4401 0.045 Uiso 1 1 calc R . .
C24 C -0.1257(4) 0.0549(4) 0.5316(3) 0.0390(10) Uani 1 1 d . . .
H24 H -0.1292 0.0174 0.5805 0.047 Uiso 1 1 calc R A .
C25 C -0.0318(4) 0.1747(4) 0.5430(3) 0.0368(10) Uani 1 1 d . A .
H25 H 0.0290 0.2167 0.5996 0.044 Uiso 1 1 calc R . .
C26 C -0.0265(4) 0.2332(4) 0.4714(3) 0.0358(10) Uani 1 1 d . . .
C27 C -0.1209(4) 0.1678(4) 0.3879(3) 0.0329(10) Uani 1 1 d . A .
C28 C 0.0818(4) 0.3595(3) 0.4834(3) 0.0403(11) Uani 1 1 d . A .
H28A H 0.0868 0.4143 0.5368 0.048 Uiso 1 1 calc R . .
H28B H 0.0492 0.3991 0.4336 0.048 Uiso 1 1 calc R . .
C29 C 0.7180(2) 0.5279(2) 0.78633(12) 0.026(2) Uiso 0.483(6) 1 d PGDU A 1
C30 C 0.7097(2) 0.5737(3) 0.86872(13) 0.053(3) Uiso 0.483(6) 1 d PGU A 1
H30 H 0.6214 0.5752 0.8746 0.063 Uiso 0.483(6) 1 calc PR A 1
C31 C 0.8332(3) 0.6173(2) 0.94225(12) 0.0542(13) Uiso 0.483(6) 1 d PGU A 1
H31 H 0.8277 0.6479 0.9974 0.065 Uiso 0.483(6) 1 calc PR A 1
C32 C 0.9652(3) 0.61501(18) 0.93339(12) 0.0497(12) Uiso 0.483(6) 1 d PGU A 1
H32 H 1.0478 0.6441 0.9826 0.060 Uiso 0.483(6) 1 calc PR A 1
N3 N 0.9735(2) 0.5692(2) 0.85101(12) 0.0494(11) Uiso 0.483(6) 1 d PGU A 1
C33 C 0.8499(2) 0.52565(16) 0.77748(11) 0.028(2) Uiso 0.483(6) 1 d PGU A 1
H33 H 0.8555 0.4950 0.7224 0.033 Uiso 0.483(6) 1 calc PR A 1
C29D C 0.7754(2) 0.51786(16) 0.77366(11) 0.0312(19) Uiso 0.517(6) 1 d PGDU A 2
C30D C 0.7322(2) 0.5533(2) 0.84552(12) 0.042(2) Uiso 0.517(6) 1 d PGU A 2
H30D H 0.6352 0.5417 0.8379 0.050 Uiso 0.517(6) 1 calc PR A 2
C32D C 0.9788(3) 0.62370(19) 0.94006(12) 0.0497(12) Uiso 0.517(6) 1 d PGU A 2
H32D H 1.0469 0.6591 0.9957 0.060 Uiso 0.517(6) 1 calc PR A 2
C31D C 0.8339(3) 0.6063(2) 0.92872(12) 0.0542(13) Uiso 0.517(6) 1 d PGU A 2
H31D H 0.8050 0.6300 0.9768 0.065 Uiso 0.517(6) 1 calc PR A 2
C33D C 0.9203(2) 0.5353(2) 0.78500(12) 0.031(2) Uiso 0.517(6) 1 d PGU A 2
H33D H 0.9492 0.5115 0.7369 0.038 Uiso 0.517(6) 1 calc PR A 2
N3D N 1.0220(2) 0.5882(3) 0.86820(13) 0.0494(11) Uiso 0.517(6) 1 d PGU A 2
C34 C 0.2794(4) 0.0987(4) 0.11989(13) 0.0620(13) Uani 1 1 d G . .
H34A H 0.3798 0.1394 0.1505 0.093 Uiso 1 1 calc R . .
H34B H 0.2438 0.1475 0.0776 0.093 Uiso 1 1 calc R . .
H34C H 0.2662 0.0143 0.0894 0.093 Uiso 1 1 calc R . .
C35 C -0.1125(5) 0.0639(4) 0.1424(3) 0.0493(12) Uani 1 1 d . . .
H35A H -0.1076 0.0103 0.0924 0.074 Uiso 1 1 calc R . .
H35B H -0.0530 0.1493 0.1489 0.074 Uiso 1 1 calc R . .
H35C H -0.2101 0.0642 0.1331 0.074 Uiso 1 1 calc R . .
C36 C -0.2089(5) 0.3033(4) 0.2938(3) 0.0555(13) Uani 1 1 d . . .
H36A H -0.3066 0.2497 0.2732 0.083 Uiso 1 1 calc R . .
H36B H -0.1894 0.3472 0.2482 0.083 Uiso 1 1 calc R . .
H36C H -0.1942 0.3644 0.3458 0.083 Uiso 1 1 calc R . .
N1 N 0.6182(5) 0.4318(9) 0.6438(4) 0.034(3) Uani 0.483(6) 1 d PDU A 1
N2 N 0.5938(6) 0.4825(10) 0.7094(4) 0.017(2) Uani 0.483(6) 1 d PDU A 1
N1D N 0.5600(7) 0.4491(12) 0.6687(4) 0.041(3) Uani 0.517(6) 1 d PDU A 2
N2D N 0.6907(7) 0.4617(7) 0.6838(3) 0.039(2) Uani 0.517(6) 1 d PDU A 2
C1S C 0.5418(5) 0.2567(3) 0.9576(3) 0.218(6) Uani 1 1 d D . .
H1S H 0.4582 0.2798 0.9236 0.262 Uiso 1 1 calc R B 1
Cl1 Cl 0.6495(8) 0.2357(9) 0.8944(5) 0.165(4) Uani 0.508(5) 1 d PDU C 1
Cl2 Cl 0.6496(7) 0.3761(4) 1.0463(2) 0.145(2) Uani 0.508(5) 1 d PD C 1
Cl3 Cl 0.4905(8) 0.1207(5) 0.9970(4) 0.418(9) Uani 0.508(5) 1 d PDU C 1
Cl1D Cl 0.6471(2) 0.2408(3) 0.89210(16) 0.0210(9) Uani 0.492(5) 1 d PDU C 2
Cl2D Cl 0.5313(5) 0.4049(4) 0.9939(4) 0.142(3) Uani 0.492(5) 1 d PD . 2
Cl3D Cl 0.5535(6) 0.1518(7) 1.0298(5) 0.229(4) Uani 0.492(5) 1 d PDU C 2
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 115.0(3) . . ?
C20 O3 C35 114.8(3) . . ?
C13 O4 C34 111.6(3) . . ?
O1 C1 C2 124.4(3) . . ?
O1 C1 C6 113.8(4) . . ?
C2 C1 C6 121.7(4) . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 C28 120.3(4) . . ?
C1 C2 C28 121.5(3) . . ?
C2 C3 C4 121.8(4) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 N1 102.6(5) . . ?
C3 C4 N1 138.8(5) . . ?
C5 C4 N1D 137.0(5) . . ?
C3 C4 N1D 104.5(5) . . ?
N1 C4 N1D 34.3(5) . . ?
C6 C5 C4 122.5(4) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 117.3(4) . . ?
C5 C6 C7 123.7(4) . . ?
C1 C6 C7 119.0(4) . . ?
C6 C7 C8 111.7(3) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C13 C8 C9 118.2(4) . . ?
C13 C8 C7 122.0(4) . . ?
C9 C8 C7 119.7(4) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.3(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 117.9(4) . . ?
C13 C12 C14 122.1(4) . . ?
C11 C12 C14 120.0(4) . . ?
C12 C13 C8 121.6(4) . . ?
C12 C13 O4 119.4(4) . . ?
C8 C13 O4 119.0(3) . . ?
C12 C14 C15 112.7(3) . . ?
C12 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C12 C14 H14B 109.0 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C20 118.6(4) . . ?
C16 C15 C14 121.4(4) . . ?
C20 C15 C14 120.0(4) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.8(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 118.6(4) . . ?
C18 C19 C21 120.8(4) . . ?
C20 C19 C21 120.6(4) . . ?
O3 C20 C19 119.5(3) . . ?
O3 C20 C15 119.0(3) . . ?
C19 C20 C15 121.4(4) . . ?
C22 C21 C19 113.1(3) . . ?
C22 C21 H21A 109.0 . . ?
C19 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C19 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C27 C22 C23 117.3(4) . . ?
C27 C22 C21 122.0(4) . . ?
C23 C22 C21 120.7(4) . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.1(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 117.6(4) . . ?
C25 C26 C28 120.7(3) . . ?
C27 C26 C28 121.6(4) . . ?
C22 C27 C26 122.9(4) . . ?
C22 C27 O2 119.4(3) . . ?
C26 C27 O2 117.5(4) . . ?
C26 C28 C2 113.9(3) . . ?
C26 C28 H28A 108.8 . . ?
C2 C28 H28A 108.8 . . ?
C26 C28 H28B 108.8 . . ?
C2 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C33 120.0 . . ?
C30 C29 N2 121.7(3) . . ?
C33 C29 N2 118.3(3) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 N3 120.0 . . ?
C31 C32 H32 120.0 . . ?
N3 C32 H32 120.0 . . ?
C33 N3 C32 120.0 . . ?
N3 C33 C29 120.0 . . ?
N3 C33 H33 120.0 . . ?
C29 C33 H33 120.0 . . ?
C33D C29D C30D 120.0 . . ?
C33D C29D N2D 110.5(3) . . ?
C30D C29D N2D 129.5(3) . . ?
C31D C30D C29D 120.0 . . ?
C31D C30D H30D 120.0 . . ?
C29D C30D H30D 120.0 . . ?
N3D C32D C31D 120.0 . . ?
N3D C32D H32D 120.0 . . ?
C31D C32D H32D 120.0 . . ?
C30D C31D C32D 120.0 . . ?
C30D C31D H31D 120.0 . . ?
C32D C31D H31D 120.0 . . ?
N3D C33D C29D 120.0 . . ?
N3D C33D H33D 120.0 . . ?
C29D C33D H33D 120.0 . . ?
C33D N3D C32D 120.0 . . ?
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 . . ?
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 . . ?
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 . . ?
N2 N1 C4 102.2(4) . . ?
N1 N2 C29 112.9(4) . . ?
N2D N1D C4 111.3(4) . . ?
N1D N2D C29D 113.4(5) . . ?
Cl2D C1S Cl3 127.3(4) . . ?
Cl2D C1S Cl2 47.9(2) . . ?
Cl3 C1S Cl2 108.1(3) . . ?
Cl2D C1S Cl1D 119.5(2) . . ?
Cl3 C1S Cl1D 111.6(3) . . ?
Cl2 C1S Cl1D 105.2(3) . . ?
Cl2D C1S Cl1 121.5(4) . . ?
Cl3 C1S Cl1 109.3(4) . . ?
Cl2 C1S Cl1 105.3(4) . . ?
Cl1D C1S Cl1 2.5(4) . . ?
Cl2D C1S Cl3D 119.1(4) . . ?
Cl3 C1S Cl3D 22.8(4) . . ?
Cl2 C1S Cl3D 87.4(4) . . ?
Cl1D C1S Cl3D 109.5(3) . . ?
Cl1 C1S Cl3D 107.0(4) . . ?
Cl2D C1S H1S 63.4 . . ?
Cl3 C1S H1S 111.3 . . ?
Cl2 C1S H1S 111.3 . . ?
Cl1D C1S H1S 109.1 . . ?
Cl1 C1S H1S 111.3 . . ?
Cl3D C1S H1S 130.1 . . ?
C1S Cl2D Cl2D 164.4(5) . 2_667 ?
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 1.352(4) . ?
O1 H1 0.8200 . ?
O2 C27 1.403(4) . ?
O2 C36 1.436(4) . ?
O3 C20 1.370(4) . ?
O3 C35 1.432(4) . ?
O4 C13 1.385(4) . ?
O4 C34 1.437(4) . ?
C1 C2 1.395(5) . ?
C1 C6 1.412(5) . ?
C2 C3 1.365(5) . ?
C2 C28 1.514(5) . ?
C3 C4 1.397(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.376(6) . ?
C4 N1 1.428(3) . ?
C4 N1D 1.431(3) . ?
C5 C6 1.372(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.495(6) . ?
C7 C8 1.521(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.385(5) . ?
C8 C9 1.393(5) . ?
C9 C10 1.369(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.382(5) . ?
C12 C14 1.507(6) . ?
C14 C15 1.516(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.379(5) . ?
C15 C20 1.401(5) . ?
C16 C17 1.375(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.394(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(5) . ?
C19 C21 1.513(5) . ?
C21 C22 1.509(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.386(5) . ?
C22 C23 1.392(5) . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.393(5) . ?
C26 C28 1.498(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.3900 . ?
C29 C33 1.3900 . ?
C29 N2 1.426(3) . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 N3 1.3900 . ?
C32 H32 0.9300 . ?
N3 C33 1.3900 . ?
C33 H33 0.9300 . ?
C29D C33D 1.3900 . ?
C29D C30D 1.3900 . ?
C29D N2D 1.425(3) . ?
C30D C31D 1.3900 . ?
C30D H30D 0.9300 . ?
C32D N3D 1.3900 . ?
C32D C31D 1.3900 . ?
C32D H32D 0.9300 . ?
C31D H31D 0.9300 . ?
C33D N3D 1.3900 . ?
C33D H33D 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N1 N2 1.247(3) . ?
N1D N2D 1.248(3) . ?
C1S Cl2D 1.712(3) . ?
C1S Cl3 1.712(3) . ?
C1S Cl2 1.713(3) . ?
C1S Cl1D 1.716(3) . ?
C1S Cl1 1.720(3) . ?
C1S Cl3D 1.729(3) . ?
C1S H1S 0.9800 . ?
Cl2D Cl2D 2.345(8) 2_667 ?
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
O1 C1 C2 C3 -176.8(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
O1 C1 C2 C28 1.5(5) . . . . ?
C6 C1 C2 C28 179.6(3) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C28 C2 C3 C4 -179.0(3) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C2 C3 C4 N1 177.8(8) . . . . ?
C2 C3 C4 N1D -179.7(6) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
N1 C4 C5 C6 -178.4(5) . . . . ?
N1D C4 C5 C6 179.6(9) . . . . ?
C4 C5 C6 C1 0.4(6) . . . . ?
C4 C5 C6 C7 179.9(4) . . . . ?
O1 C1 C6 C5 177.1(3) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
O1 C1 C6 C7 -2.4(5) . . . . ?
C2 C1 C6 C7 179.4(3) . . . . ?
C5 C6 C7 C8 104.9(4) . . . . ?
C1 C6 C7 C8 -75.6(4) . . . . ?
C6 C7 C8 C13 113.0(4) . . . . ?
C6 C7 C8 C9 -64.1(5) . . . . ?
C13 C8 C9 C10 -1.3(5) . . . . ?
C7 C8 C9 C10 176.0(3) . . . . ?
C8 C9 C10 C11 -3.8(6) . . . . ?
C9 C10 C11 C12 3.8(6) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C10 C11 C12 C14 -177.6(3) . . . . ?
C11 C12 C13 C8 -6.7(5) . . . . ?
C14 C12 C13 C8 172.3(3) . . . . ?
C11 C12 C13 O4 174.5(3) . . . . ?
C14 C12 C13 O4 -6.5(5) . . . . ?
C9 C8 C13 C12 6.6(5) . . . . ?
C7 C8 C13 C12 -170.6(3) . . . . ?
C9 C8 C13 O4 -174.5(3) . . . . ?
C7 C8 C13 O4 8.2(5) . . . . ?
C34 O4 C13 C12 -94.3(4) . . . . ?
C34 O4 C13 C8 86.9(4) . . . . ?
C13 C12 C14 C15 -105.9(4) . . . . ?
C11 C12 C14 C15 73.1(5) . . . . ?
C12 C14 C15 C16 -110.3(4) . . . . ?
C12 C14 C15 C20 69.6(5) . . . . ?
C20 C15 C16 C17 -1.6(6) . . . . ?
C14 C15 C16 C17 178.3(4) . . . . ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C17 C18 C19 0.4(6) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C17 C18 C19 C21 -179.6(3) . . . . ?
C35 O3 C20 C19 -92.1(4) . . . . ?
C35 O3 C20 C15 92.1(4) . . . . ?
C18 C19 C20 O3 -177.0(3) . . . . ?
C21 C19 C20 O3 2.6(5) . . . . ?
C18 C19 C20 C15 -1.3(6) . . . . ?
C21 C19 C20 C15 178.3(3) . . . . ?
C16 C15 C20 O3 177.8(3) . . . . ?
C14 C15 C20 O3 -2.1(5) . . . . ?
C16 C15 C20 C19 2.1(6) . . . . ?
C14 C15 C20 C19 -177.8(4) . . . . ?
C18 C19 C21 C22 102.8(4) . . . . ?
C20 C19 C21 C22 -76.8(5) . . . . ?
C19 C21 C22 C27 106.4(4) . . . . ?
C19 C21 C22 C23 -71.6(4) . . . . ?
C27 C22 C23 C24 -1.0(5) . . . . ?
C21 C22 C23 C24 177.2(3) . . . . ?
C22 C23 C24 C25 -1.1(5) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C24 C25 C26 C27 1.0(5) . . . . ?
C24 C25 C26 C28 -176.2(3) . . . . ?
C23 C22 C27 C26 3.2(5) . . . . ?
C21 C22 C27 C26 -174.9(3) . . . . ?
C23 C22 C27 O2 178.8(3) . . . . ?
C21 C22 C27 O2 0.7(5) . . . . ?
C25 C26 C27 C22 -3.2(5) . . . . ?
C28 C26 C27 C22 174.0(3) . . . . ?
C25 C26 C27 O2 -179.0(3) . . . . ?
C28 C26 C27 O2 -1.7(5) . . . . ?
C36 O2 C27 C22 92.0(4) . . . . ?
C36 O2 C27 C26 -92.1(4) . . . . ?
C25 C26 C28 C2 78.6(4) . . . . ?
C27 C26 C28 C2 -98.5(4) . . . . ?
C3 C2 C28 C26 -110.7(4) . . . . ?
C1 C2 C28 C26 71.0(5) . . . . ?
C33 C29 C30 C31 0.0 . . . . ?
N2 C29 C30 C31 -180.0(6) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 N3 0.0 . . . . ?
C31 C32 N3 C33 0.0 . . . . ?
C32 N3 C33 C29 0.0 . . . . ?
C30 C29 C33 N3 0.0 . . . . ?
N2 C29 C33 N3 180.0(6) . . . . ?
C33D C29D C30D C31D 0.0 . . . . ?
N2D C29D C30D C31D 179.5(4) . . . . ?
C29D C30D C31D C32D 0.0 . . . . ?
N3D C32D C31D C30D 0.0 . . . . ?
C30D C29D C33D N3D 0.0 . . . . ?
N2D C29D C33D N3D -179.6(4) . . . . ?
C29D C33D N3D C32D 0.0 . . . . ?
C31D C32D N3D C33D 0.0 . . . . ?
C5 C4 N1 N2 178.4(8) . . . . ?
C3 C4 N1 N2 0.4(13) . . . . ?
N1D C4 N1 N2 -4.0(15) . . . . ?
C4 N1 N2 C29 178.8(8) . . . . ?
C30 C29 N2 N1 -172.3(7) . . . . ?
C33 C29 N2 N1 7.7(12) . . . . ?
C5 C4 N1D N2D 6.5(16) . . . . ?
C3 C4 N1D N2D -174.0(9) . . . . ?
N1 C4 N1D N2D 3.1(10) . . . . ?
C4 N1D N2D C29D 179.8(7) . . . . ?
C33D C29D N2D N1D -176.9(8) . . . . ?
C30D C29D N2D N1D 3.6(10) . . . . ?
Cl3 C1S Cl2D Cl2D -110.4(14) . . . 2_667 ?
Cl2 C1S Cl2D Cl2D 169.0(15) . . . 2_667 ?
Cl1D C1S Cl2D Cl2D 85.0(14) . . . 2_667 ?
Cl1 C1S Cl2D Cl2D 86.9(15) . . . 2_667 ?
Cl3D C1S Cl2D Cl2D -136.0(13) . . . 2_667 ?
