#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305164.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_4305164
loop_
_publ_author_name
'I. Ravikumar'
'P. S. Lakshminarayanan'
'E. Suresh'
'Pradyut Ghosh'
_publ_section_title
;
Spherical versus Linear Anion Encapsulation in the Cavity of a Protonated
Azacryptand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7992
_journal_page_last               7999
_journal_paper_doi               10.1021/ic702056y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C36 H60 I6 N8 O4'
_chemical_formula_weight         1430.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.465(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4641(19)
_cell_length_b                   17.4260(18)
_cell_length_c                   17.1392(18)
_cell_measurement_temperature    100(2)
_cell_volume                     5111.9(9)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24557
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_T_max  0.6660
_exptl_absorpt_correction_T_min  0.4042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.124
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0658
_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)+(0.0692P)²+43.7392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                5958
_reflns_number_total             8940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702056y_si_003.cif
_cod_data_source_block           hiisof
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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               4305164
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.28309(5) -0.00226(5) 0.25262(4) 0.0401(2) Uani 1 d . . .
I2 I 0.47052(4) 0.61830(4) 0.14863(4) 0.0385(2) Uani 1 d . . .
I3 I 0.86329(4) 0.71025(5) 0.35556(4) 0.0418(2) Uani 1 d . . .
I41 I 0.9766(6) 0.3784(7) 0.8926(5) 0.092(3) Uani 0.15 d P . .
I4 I 0.94445(8) 0.36408(7) 0.84935(9) 0.0629(4) Uani 0.85 d P . .
I5 I 0.3343(2) 0.8684(2) 0.0342(2) 0.0384(7) Uani 0.68 d P . .
I51 I 0.3415(7) 0.8738(7) 0.0148(6) 0.061(3) Uani 0.32 d P . .
I6 I 0.72759(13) 0.97843(11) 0.22399(14) 0.0489(5) Uani 0.67 d P . .
I61 I 0.7194(4) 0.9517(3) 0.2453(3) 0.0775(17) Uani 0.33 d P . .
N1 N 0.1654(7) 0.8408(6) 0.3872(6) 0.054(3) Uani 1 d . . .
N2 N 0.2429(6) 0.9760(6) 0.4639(6) 0.049(3) Uani 1 d . . .
H2A H 0.2415 0.9799 0.4112 0.059 Uiso 1 calc R . .
H2B H 0.1943 0.9848 0.4720 0.059 Uiso 1 calc R . .
N3 N 0.3320(5) 1.2021(5) 0.2399(5) 0.032(2) Uani 1 d . . .
H3A H 0.3464 1.1528 0.2492 0.039 Uiso 1 calc R . .
H3B H 0.2812 1.2028 0.2160 0.039 Uiso 1 calc R . .
N4 N 0.3770(6) 1.1209(5) 0.0962(5) 0.036(2) Uani 1 d . . .
N5 N 0.2665(7) 0.6940(8) 0.2787(8) 0.075(4) Uani 1 d . . .
H5A H 0.2571 0.7239 0.2350 0.090 Uiso 1 calc R . .
H5B H 0.2503 0.6464 0.2632 0.090 Uiso 1 calc R . .
N6 N 0.4641(5) 0.9900(5) 0.1921(5) 0.036(2) Uani 1 d . . .
H6A H 0.4116 0.9873 0.1822 0.043 Uiso 1 calc R . .
H6B H 0.4793 1.0194 0.2356 0.043 Uiso 1 calc R . .
N7 N 0.0218(6) 0.9190(6) 0.2905(7) 0.057(3) Uani 1 d . . .
H7A H 0.0677 0.9442 0.3003 0.069 Uiso 1 calc R . .
H7B H -0.0053 0.9334 0.3276 0.069 Uiso 1 calc R . .
N8 N 0.2203(5) 1.0311(5) 0.0437(5) 0.038(2) Uani 1 d . . .
H8A H 0.2431 0.9854 0.0391 0.045 Uiso 1 calc R . .
H8B H 0.2294 1.0439 0.0956 0.045 Uiso 1 calc R . .
C1 C 0.2029(11) 0.8402(11) 0.4715(10) 0.087(5) Uani 1 d . . .
H1A H 0.2233 0.7893 0.4859 0.104 Uiso 1 calc R . .
H1B H 0.1640 0.8515 0.5032 0.104 Uiso 1 calc R . .
C2 C 0.2666(8) 0.8961(9) 0.4903(8) 0.069(5) Uani 1 d . . .
H2C H 0.3090 0.8800 0.4651 0.082 Uiso 1 calc R . .
H2D H 0.2861 0.8962 0.5474 0.082 Uiso 1 calc R . .
C3 C 0.2954(9) 1.0352(9) 0.5053(8) 0.067(4) Uani 1 d . . .
H3C H 0.3490 1.0231 0.5025 0.081 Uiso 1 calc R . .
H3D H 0.2915 1.0370 0.5610 0.081 Uiso 1 calc R . .
C4 C 0.2728(8) 1.1136(8) 0.4661(8) 0.053(3) Uani 1 d . . .
C5 C 0.3169(7) 1.1466(8) 0.4154(6) 0.044(3) Uani 1 d . . .
H5 H 0.3634 1.1232 0.4098 0.052 Uiso 1 calc R . .
C6 C 0.2940(7) 1.2119(7) 0.3740(6) 0.038(3) Uani 1 d . . .
C7 C 0.2255(8) 1.2466(8) 0.3818(8) 0.052(3) Uani 1 d . . .
H7 H 0.2069 1.2891 0.3510 0.063 Uiso 1 calc R . .
C8 C 0.1844(7) 1.2168(9) 0.4370(7) 0.053(4) Uani 1 d . . .
H8 H 0.1399 1.2420 0.4456 0.063 Uiso 1 calc R . .
C9 C 0.2077(8) 1.1531(8) 0.4774(7) 0.053(4) Uani 1 d . . .
H9 H 0.1794 1.1349 0.5141 0.064 Uiso 1 calc R . .
C10 C 0.3425(7) 1.2448(7) 0.3184(7) 0.040(3) Uani 1 d . . .
H10A H 0.3972 1.2431 0.3442 0.048 Uiso 1 calc R . .
H10B H 0.3283 1.2982 0.3079 0.048 Uiso 1 calc R . .
C11 C 0.3797(7) 1.2373(6) 0.1855(6) 0.037(3) Uani 1 d . . .
H11A H 0.4347 1.2287 0.2071 0.044 Uiso 1 calc R . .
H11B H 0.3708 1.2923 0.1829 0.044 Uiso 1 calc R . .
C12 C 0.3595(7) 1.2039(6) 0.1017(6) 0.034(3) Uani 1 d . . .
H12A H 0.3042 1.2119 0.0810 0.041 Uiso 1 calc R . .
H12B H 0.3880 1.2321 0.0679 0.041 Uiso 1 calc R . .
C13 C 0.2110(8) 0.8067(8) 0.3317(8) 0.059(4) Uani 1 d . . .
H13A H 0.2634 0.8279 0.3438 0.070 Uiso 1 calc R . .
H13B H 0.1874 0.8225 0.2780 0.070 Uiso 1 calc R . .
C14 C 0.2173(9) 0.7219(9) 0.3329(9) 0.066(4) Uani 1 d . . .
H14A H 0.2393 0.7051 0.3867 0.079 Uiso 1 calc R . .
H14B H 0.1655 0.6999 0.3177 0.079 Uiso 1 calc R . .
C15 C 0.3535(7) 0.6910(8) 0.3082(8) 0.054(4) Uani 1 d . . .
H15A H 0.3756 0.6620 0.2697 0.065 Uiso 1 calc R . .
H15B H 0.3633 0.6618 0.3574 0.065 Uiso 1 calc R . .
C16 C 0.3985(7) 0.7651(7) 0.3236(7) 0.047(3) Uani 1 d . . .
C17 C 0.4197(7) 0.8061(7) 0.2617(7) 0.045(3) Uani 1 d . . .
H17 H 0.4009 0.7905 0.2095 0.054 Uiso 1 calc R . .
C18 C 0.4678(7) 0.8692(7) 0.2755(7) 0.045(3) Uani 1 d . . .
C19 C 0.4949(9) 0.8937(7) 0.3552(8) 0.056(4) Uani 1 d . . .
H19 H 0.5285 0.9354 0.3660 0.067 Uiso 1 calc R . .
C20 C 0.4711(9) 0.8554(7) 0.4160(8) 0.057(4) Uani 1 d . . .
H20 H 0.4857 0.8733 0.4680 0.068 Uiso 1 calc R . .
C21 C 0.4260(8) 0.7908(7) 0.4005(7) 0.051(3) Uani 1 d . . .
H21 H 0.4135 0.7634 0.4428 0.062 Uiso 1 calc R . .
C22 C 0.4975(7) 0.9101(7) 0.2085(7) 0.048(3) Uani 1 d . . .
H22A H 0.5540 0.9136 0.2225 0.058 Uiso 1 calc R . .
H22B H 0.4841 0.8797 0.1603 0.058 Uiso 1 calc R . .
C23 C 0.4894(7) 1.0260(7) 0.1240(7) 0.042(3) Uani 1 d . . .
H23A H 0.4684 0.9971 0.0761 0.050 Uiso 1 calc R . .
H23B H 0.5460 1.0239 0.1322 0.050 Uiso 1 calc R . .
C24 C 0.4625(6) 1.1107(6) 0.1119(7) 0.034(3) Uani 1 d . . .
H24A H 0.4852 1.1397 0.1591 0.041 Uiso 1 calc R . .
H24B H 0.4825 1.1320 0.0676 0.041 Uiso 1 calc R . .
C25 C 0.0837(10) 0.8141(10) 0.3757(10) 0.078(5) Uani 1 d . . .
H25A H 0.0834 0.7587 0.3815 0.093 Uiso 1 calc R . .
H25B H 0.0597 0.8360 0.4170 0.093 Uiso 1 calc R . .
C26 C 0.0371(8) 0.8349(9) 0.2978(9) 0.065(4) Uani 1 d . . .
H26A H -0.0123 0.8077 0.2896 0.078 Uiso 1 calc R . .
H26B H 0.0645 0.8189 0.2565 0.078 Uiso 1 calc R . .
C27 C -0.0235(7) 0.9418(9) 0.2091(8) 0.058(4) Uani 1 d . . .
H27A H -0.0734 0.9154 0.1992 0.070 Uiso 1 calc R . .
H27B H -0.0339 0.9965 0.2091 0.070 Uiso 1 calc R . .
C28 C 0.0174(7) 0.9242(8) 0.1444(8) 0.051(3) Uani 1 d . . .
C29 C 0.0613(7) 0.9777(8) 0.1135(7) 0.048(3) Uani 1 d . . .
H29 H 0.0688 1.0256 0.1376 0.058 Uiso 1 calc R . .
C30 C 0.0942(7) 0.9635(8) 0.0494(7) 0.047(3) Uani 1 d . . .
C31 C 0.0851(8) 0.8911(8) 0.0153(8) 0.052(3) Uani 1 d . . .
H31 H 0.1100 0.8794 -0.0264 0.062 Uiso 1 calc R . .
C32 C 0.0398(8) 0.8362(9) 0.0422(8) 0.059(4) Uani 1 d . . .
H32 H 0.0310 0.7891 0.0165 0.071 Uiso 1 calc R . .
C33 C 0.0083(8) 0.8517(8) 0.1069(9) 0.056(4) Uani 1 d . . .
H33 H -0.0199 0.8138 0.1269 0.067 Uiso 1 calc R . .
C34 C 0.1348(7) 1.0252(7) 0.0127(8) 0.051(3) Uani 1 d . . .
H34A H 0.1261 1.0164 -0.0443 0.061 Uiso 1 calc R . .
H34B H 0.1111 1.0741 0.0210 0.061 Uiso 1 calc R . .
C35 C 0.2545(7) 1.0908(7) -0.0024(6) 0.043(3) Uani 1 d . . .
H35A H 0.2341 1.1406 0.0082 0.051 Uiso 1 calc R . .
H35B H 0.2376 1.0804 -0.0588 0.051 Uiso 1 calc R . .
C36 C 0.3424(6) 1.0941(7) 0.0170(6) 0.037(3) Uani 1 d . . .
H36A H 0.3624 1.0431 0.0103 0.045 Uiso 1 calc R . .
H36B H 0.3597 1.1274 -0.0214 0.045 Uiso 1 calc R . .
O1 O 0.8940(5) 0.9156(6) 0.3677(5) 0.062(3) Uani 1 d . . .
O2 O 0.8809(5) 0.9525(6) 0.6842(5) 0.060(2) Uani 1 d . . .
O3 O 0.2208(7) 0.7714(9) 0.1412(7) 0.108(4) Uani 1 d . . .
O4 O 0.0846(6) 0.9980(8) 0.4756(7) 0.096(4) Uani 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'
I I -0.4742 1.8119 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C25 111.1(12) . . ?
C1 N1 C13 116.1(12) . . ?
C25 N1 C13 114.6(12) . . ?
C3 N2 C2 113.5(10) . . ?
C3 N2 H2A 108.9 . . ?
C2 N2 H2A 108.9 . . ?
C3 N2 H2B 108.9 . . ?
C2 N2 H2B 108.9 . . ?
H2A N2 H2B 107.7 . . ?
C11 N3 C10 111.5(8) . . ?
C11 N3 H3A 109.3 . . ?
C10 N3 H3A 109.3 . . ?
C11 N3 H3B 109.3 . . ?
C10 N3 H3B 109.3 . . ?
H3A N3 H3B 108.0 . . ?
C36 N4 C24 110.5(8) . . ?
C36 N4 C12 108.8(8) . . ?
C24 N4 C12 108.7(9) . . ?
C14 N5 C15 118.5(12) . . ?
C14 N5 H5A 107.7 . . ?
C15 N5 H5A 107.7 . . ?
C14 N5 H5B 107.7 . . ?
C15 N5 H5B 107.7 . . ?
H5A N5 H5B 107.1 . . ?
C23 N6 C22 112.0(8) . . ?
C23 N6 H6A 109.2 . . ?
C22 N6 H6A 109.2 . . ?
C23 N6 H6B 109.2 . . ?
C22 N6 H6B 109.2 . . ?
H6A N6 H6B 107.9 . . ?
C26 N7 C27 112.8(11) . . ?
C26 N7 H7A 109.0 . . ?
C27 N7 H7A 109.0 . . ?
C26 N7 H7B 109.0 . . ?
C27 N7 H7B 109.0 . . ?
H7A N7 H7B 107.8 . . ?
C34 N8 C35 109.6(8) . . ?
C34 N8 H8A 109.7 . . ?
C35 N8 H8A 109.7 . . ?
C34 N8 H8B 109.7 . . ?
C35 N8 H8B 109.7 . . ?
H8A N8 H8B 108.2 . . ?
N1 C1 C2 112.5(13) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 N2 113.6(12) . . ?
C1 C2 H2C 108.8 . . ?
N2 C2 H2C 108.8 . . ?
C1 C2 H2D 108.8 . . ?
N2 C2 H2D 108.8 . . ?
H2C C2 H2D 107.7 . . ?
N2 C3 C4 109.3(11) . . ?
N2 C3 H3C 109.8 . . ?
C4 C3 H3C 109.8 . . ?
N2 C3 H3D 109.8 . . ?
C4 C3 H3D 109.8 . . ?
H3C C3 H3D 108.3 . . ?
C9 C4 C5 117.1(13) . . ?
C9 C4 C3 122.1(14) . . ?
C5 C4 C3 120.8(12) . . ?
C6 C5 C4 121.9(12) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 119.5(12) . . ?
C5 C6 C10 120.3(11) . . ?
C7 C6 C10 120.2(12) . . ?
C6 C7 C8 118.5(13) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C9 C8 C7 121.3(13) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C4 121.4(13) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
C6 C10 N3 113.0(9) . . ?
C6 C10 H10A 109.0 . . ?
N3 C10 H10A 109.0 . . ?
C6 C10 H10B 109.0 . . ?
N3 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 C12 112.1(9) . . ?
N3 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N3 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N4 C12 C11 114.8(9) . . ?
N4 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
N4 C12 H12B 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
N1 C13 C14 116.0(12) . . ?
N1 C13 H13A 108.3 . . ?
C14 C13 H13A 108.3 . . ?
N1 C13 H13B 108.3 . . ?
C14 C13 H13B 108.3 . . ?
H13A C13 H13B 107.4 . . ?
N5 C14 C13 111.8(12) . . ?
N5 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
N5 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N5 C15 C16 119.1(11) . . ?
N5 C15 H15A 107.5 . . ?
C16 C15 H15A 107.5 . . ?
N5 C15 H15B 107.5 . . ?
C16 C15 H15B 107.5 . . ?
H15A C15 H15B 107.0 . . ?
C17 C16 C21 117.8(13) . . ?
C17 C16 C15 121.1(12) . . ?
C21 C16 C15 120.9(12) . . ?
C18 C17 C16 121.7(12) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 118.8(12) . . ?
C17 C18 C22 122.1(11) . . ?
C19 C18 C22 119.0(13) . . ?
C20 C19 C18 119.5(14) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.1(12) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C16 121.9(12) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
N6 C22 C18 113.2(9) . . ?
N6 C22 H22A 108.9 . . ?
C18 C22 H22A 108.9 . . ?
N6 C22 H22B 108.9 . . ?
C18 C22 H22B 108.9 . . ?
H22A C22 H22B 107.8 . . ?
N6 C23 C24 112.4(9) . . ?
N6 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N6 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
N4 C24 C23 114.1(9) . . ?
N4 C24 H24A 108.7 . . ?
C23 C24 H24A 108.7 . . ?
N4 C24 H24B 108.7 . . ?
C23 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C26 C25 N1 113.0(12) . . ?
C26 C25 H25A 109.0 . . ?
N1 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
N1 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C25 C26 N7 112.2(13) . . ?
C25 C26 H26A 109.2 . . ?
N7 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
N7 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 N7 113.5(11) . . ?
C28 C27 H27A 108.9 . . ?
N7 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
N7 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C29 C28 C33 116.8(13) . . ?
C29 C28 C27 122.8(13) . . ?
C33 C28 C27 120.3(13) . . ?
C30 C29 C28 123.0(13) . . ?
C30 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
C29 C30 C31 118.3(13) . . ?
C29 C30 C34 121.4(12) . . ?
C31 C30 C34 120.1(12) . . ?
C32 C31 C30 121.1(13) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 119.1(13) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C28 121.5(14) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
N8 C34 C30 115.3(10) . . ?
N8 C34 H34A 108.5 . . ?
C30 C34 H34A 108.5 . . ?
N8 C34 H34B 108.5 . . ?
C30 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?
N8 C35 C36 113.9(9) . . ?
N8 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
N8 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
N4 C36 C35 115.9(9) . . ?
N4 C36 H36A 108.3 . . ?
C35 C36 H36A 108.3 . . ?
N4 C36 H36B 108.3 . . ?
C35 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
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
I41 I4 0.873(10) . ?
I6 I61 0.626(4) . ?
N1 C1 1.463(18) . ?
N1 C25 1.476(19) . ?
N1 C13 1.481(16) . ?
N2 C3 1.467(17) . ?
N2 C2 1.497(17) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
N3 C11 1.500(13) . ?
N3 C10 1.516(13) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C36 1.449(13) . ?
N4 C24 1.474(14) . ?
N4 C12 1.485(13) . ?
N5 C14 1.468(17) . ?
N5 C15 1.505(16) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
N6 C23 1.469(14) . ?
N6 C22 1.514(14) . ?
N6 H6A 0.9000 . ?
N6 H6B 0.9000 . ?
N7 C26 1.490(18) . ?
N7 C27 1.514(16) . ?
N7 H7A 0.9000 . ?
N7 H7B 0.9000 . ?
N8 C34 1.485(15) . ?
N8 C35 1.501(15) . ?
N8 H8A 0.9000 . ?
N8 H8B 0.9000 . ?
C1 C2 1.47(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.54(2) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 C9 1.374(19) . ?
C4 C5 1.395(18) . ?
C5 C6 1.358(17) . ?
C5 H5 0.9300 . ?
C6 C7 1.370(17) . ?
C6 C10 1.510(16) . ?
C7 C8 1.397(18) . ?
C7 H7 0.9300 . ?
C8 C9 1.329(19) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.523(15) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.48(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.508(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.389(17) . ?
C16 C21 1.384(17) . ?
C17 C18 1.375(17) . ?
C17 H17 0.9300 . ?
C18 C19 1.418(17) . ?
C18 C22 1.528(17) . ?
C19 C20 1.369(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.370(19) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.551(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.46(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.467(18) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.377(18) . ?
C28 C33 1.412(18) . ?
C29 C30 1.360(17) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(17) . ?
C30 C34 1.495(18) . ?
C31 C32 1.378(19) . ?
C31 H31 0.9300 . ?
C32 C33 1.358(19) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.505(16) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
