#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/18/7001874.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_7001874
loop_
_publ_author_name
'Das, Madhab C.'
'Ghosh, Sujit K.'
'Bharadwaj, Parimal K.'
_publ_section_title
;
 Halide binding in laterally non-symmetric aza-oxa cryptands through
 N/O/C--H⋯halide interactions with characterization of small
 water clusters
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              6496
_journal_page_last               6506
_journal_paper_doi               10.1039/b902270h
_journal_year                    2009
_chemical_formula_moiety         'C33 H52 I3 N5 O5'
_chemical_formula_sum            'C33 H52 I3 N5 O5'
_chemical_formula_weight         979.50
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.535(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.556(4)
_cell_length_b                   26.122(5)
_cell_length_c                   16.117(5)
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.0
_cell_volume                     3968(2)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 (Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_sigmaI/netI    0.0819
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26017
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         9795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1110P)²+3.5034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1994
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                8130
_reflns_number_total             9795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902270h.txt
_cod_data_source_block           complex8
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7001874
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.69879(7) 0.09250(2) 0.45255(4) 0.02073(18) Uani 1 1 d . . .
I2 I 0.30059(8) 0.07016(2) 0.87854(4) 0.02314(18) Uani 1 1 d . . .
I3 I 0.79053(9) -0.00211(4) 0.76502(6) 0.0301(3) Uani 1 1 d . . .
OW1 O 0.2464(5) 0.20220(19) 0.5818(3) 0.044(9) Uiso 1 1 d . . .
O2 O 0.2673(8) 0.3512(3) 0.4639(5) 0.0244(16) Uani 1 1 d . . .
O1 O 0.0093(8) 0.3388(3) 0.6481(5) 0.0248(16) Uani 1 1 d . . .
O3 O 0.4119(8) 0.3410(3) 0.7113(5) 0.0224(15) Uani 1 1 d . . .
N3 N -0.0032(9) 0.1287(3) 0.6011(6) 0.0208(17) Uani 1 1 d . . .
H3A H 0.0741 0.1461 0.5921 0.025 Uiso 1 1 calc R . .
H3B H -0.0652 0.1281 0.5526 0.025 Uiso 1 1 calc R . .
N4 N 0.3539(9) 0.1455(3) 0.4363(5) 0.0200(17) Uani 1 1 d . . .
H4A H 0.4472 0.1384 0.4489 0.024 Uiso 1 1 calc R . .
H4B H 0.3281 0.1616 0.4808 0.024 Uiso 1 1 calc R . .
C30 C 0.4255(11) 0.3018(4) 0.7687(7) 0.023(2) Uani 1 1 d . . .
N5 N 0.4245(9) 0.1308(3) 0.7135(5) 0.0175(16) Uani 1 1 d . . .
H5A H 0.3675 0.1209 0.7497 0.021 Uiso 1 1 calc R . .
H5B H 0.3723 0.1496 0.6729 0.021 Uiso 1 1 calc R . .
C23 C 0.3581(11) 0.0483(4) 0.6416(7) 0.023(2) Uani 1 1 d . . .
H23A H 0.3968 0.0161 0.6259 0.028 Uiso 1 1 calc R . .
H23B H 0.3040 0.0414 0.6863 0.028 Uiso 1 1 calc R . .
C29 C 0.3979(12) 0.3051(4) 0.8495(7) 0.025(2) Uani 1 1 d . . .
H29 H 0.3711 0.3363 0.8700 0.030 Uiso 1 1 calc R . .
N1 N 0.2620(9) 0.0692(3) 0.5683(6) 0.0208(17) Uani 1 1 d . . .
C5 C -0.2623(11) 0.2151(4) 0.5986(6) 0.022(2) Uani 1 1 d . . .
H5 H -0.3218 0.1868 0.5885 0.026 Uiso 1 1 calc R . .
C3 C -0.0695(13) 0.1557(4) 0.6669(7) 0.028(2) Uani 1 1 d . . .
H3C H 0.0001 0.1590 0.7178 0.033 Uiso 1 1 calc R . .
H3D H -0.1477 0.1353 0.6802 0.033 Uiso 1 1 calc R . .
N2 N 0.2157(9) 0.4080(3) 0.6107(5) 0.0201(17) Uani 1 1 d . . .
C10 C -0.0357(12) 0.3891(4) 0.6213(7) 0.024(2) Uani 1 1 d . . .
H10A H -0.1163 0.3994 0.6469 0.028 Uiso 1 1 calc R . .
H10B H -0.0633 0.3901 0.5606 0.028 Uiso 1 1 calc R . .
C26 C 0.4893(10) 0.2121(4) 0.7903(6) 0.0182(18) Uani 1 1 d . . .
C9 C -0.0362(12) 0.2514(4) 0.6539(7) 0.025(2) Uani 1 1 d . . .
H9 H 0.0569 0.2476 0.6812 0.029 Uiso 1 1 calc R . .
C20 C 0.3099(11) 0.2691(4) 0.4143(6) 0.0195(19) Uani 1 1 d . . .
H20 H 0.2231 0.2597 0.4286 0.023 Uiso 1 1 calc R . .
C21 C 0.3066(12) 0.4036(4) 0.4740(7) 0.025(2) Uani 1 1 d . . .
H21A H 0.3019 0.4199 0.4194 0.031 Uiso 1 1 calc R . .
H21B H 0.4029 0.4067 0.5042 0.031 Uiso 1 1 calc R . .
C19 C 0.3573(10) 0.3192(4) 0.4282(6) 0.0280(18) Uani 1 1 d . . .
C17 C 0.5644(11) 0.2977(4) 0.3725(7) 0.022(2) Uani 1 1 d . . .
H17 H 0.6508 0.3074 0.3580 0.027 Uiso 1 1 calc R . .
C28 C 0.4100(11) 0.2614(4) 0.9013(7) 0.022(2) Uani 1 1 d . . .
H28 H 0.3885 0.2635 0.9554 0.027 Uiso 1 1 calc R . .
C8 C -0.0863(12) 0.2989(4) 0.6290(7) 0.024(2) Uani 1 1 d . . .
C6 C -0.3148(11) 0.2638(4) 0.5729(7) 0.023(2) Uani 1 1 d . . .
H6 H -0.4076 0.2678 0.5452 0.027 Uiso 1 1 calc R . .
C31 C 0.4744(11) 0.2549(3) 0.7389(6) 0.0244(18) Uani 1 1 d . . .
H31 H 0.4964 0.2530 0.6848 0.021 Uiso 1 1 calc R . .
C27 C 0.4537(11) 0.2156(4) 0.8722(7) 0.023(2) Uani 1 1 d . . .
H27 H 0.4599 0.1868 0.9065 0.027 Uiso 1 1 calc R . .
C16 C 0.5213(12) 0.2473(4) 0.3605(7) 0.025(2) Uani 1 1 d . . .
H16 H 0.5787 0.2233 0.3399 0.030 Uiso 1 1 calc R . .
C4 C -0.1236(13) 0.2084(4) 0.6386(6) 0.023(2) Uani 1 1 d . . .
C1 C 0.1169(11) 0.0497(4) 0.5646(7) 0.025(2) Uani 1 1 d . . .
H1A H 0.1210 0.0131 0.5753 0.029 Uiso 1 1 calc R . .
H1B H 0.0647 0.0549 0.5083 0.029 Uiso 1 1 calc R . .
C25 C 0.5425(10) 0.1634(4) 0.7594(7) 0.0201(19) Uani 1 1 d . . .
H25A H 0.5927 0.1443 0.8068 0.024 Uiso 1 1 calc R . .
H25B H 0.6094 0.1711 0.7219 0.024 Uiso 1 1 calc R . .
C18 C 0.4841(12) 0.3339(4) 0.4051(7) 0.025(2) Uani 1 1 d . . .
H18 H 0.5147 0.3677 0.4115 0.030 Uiso 1 1 calc R . .
C15 C 0.3880(12) 0.2333(4) 0.3801(6) 0.022(2) Uani 1 1 d . . .
C13 C 0.2725(12) 0.0967(4) 0.4206(6) 0.022(2) Uani 1 1 d . . .
H13A H 0.2871 0.0826 0.3669 0.026 Uiso 1 1 calc R . .
H13B H 0.1721 0.1039 0.4168 0.026 Uiso 1 1 calc R . .
C22 C 0.2047(15) 0.4286(5) 0.5225(7) 0.031(3) Uani 1 1 d . . .
H22A H 0.1088 0.4234 0.4930 0.037 Uiso 1 1 calc R . .
H22B H 0.2228 0.4652 0.5252 0.037 Uiso 1 1 calc R . .
C24 C 0.4797(11) 0.0843(4) 0.6747(7) 0.021(2) Uani 1 1 d . . .
H24A H 0.5478 0.0667 0.7163 0.025 Uiso 1 1 calc R . .
H24B H 0.5277 0.0946 0.6288 0.025 Uiso 1 1 calc R . .
C32 C 0.3870(12) 0.3912(4) 0.7417(7) 0.025(2) Uani 1 1 d . . .
H32A H 0.4709 0.4037 0.7783 0.029 Uiso 1 1 calc R . .
H32B H 0.3087 0.3906 0.7731 0.029 Uiso 1 1 calc R . .
C33 C 0.3520(11) 0.4249(4) 0.6658(7) 0.024(2) Uani 1 1 d . . .
H33A H 0.4291 0.4237 0.6335 0.029 Uiso 1 1 calc R . .
H33B H 0.3420 0.4600 0.6836 0.029 Uiso 1 1 calc R . .
C2 C 0.0385(13) 0.0750(4) 0.6267(7) 0.025(2) Uani 1 1 d . . .
H2A H 0.0982 0.0754 0.6816 0.030 Uiso 1 1 calc R . .
H2B H -0.0459 0.0553 0.6312 0.030 Uiso 1 1 calc R . .
C7 C -0.2255(12) 0.3060(4) 0.5895(7) 0.024(2) Uani 1 1 d . . .
H7 H -0.2589 0.3386 0.5743 0.029 Uiso 1 1 calc R . .
OW2 O 0.8692(15) -0.0700(7) 0.9429(10) 0.043(5) Uani 1 1 d . . .
C11 C 0.0874(11) 0.4239(4) 0.6485(7) 0.023(2) Uani 1 1 d . . .
H11A H 0.1115 0.4233 0.7093 0.027 Uiso 1 1 calc R . .
H11B H 0.0610 0.4586 0.6313 0.027 Uiso 1 1 calc R . .
C14 C 0.3284(13) 0.1804(4) 0.3611(6) 0.025(2) Uani 1 1 d . . .
H14A H 0.2271 0.1830 0.3414 0.030 Uiso 1 1 calc R . .
H14B H 0.3714 0.1656 0.3162 0.030 Uiso 1 1 calc R . .
C12 C 0.3159(12) 0.0569(4) 0.4891(7) 0.026(2) Uani 1 1 d . . .
H12A H 0.2798 0.0237 0.4688 0.031 Uiso 1 1 calc R . .
H12B H 0.4186 0.0548 0.5009 0.031 Uiso 1 1 calc R . .
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'
I I -0.4742 1.8119 '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
C19 O2 C21 117.2(8) . . ?
C8 O1 C10 118.0(8) . . ?
C30 O3 C32 117.1(8) . . ?
C3 N3 C2 111.8(8) . . ?
C3 N3 H3A 109.2 . . ?
C2 N3 H3A 109.3 . . ?
C3 N3 H3B 109.3 . . ?
C2 N3 H3B 109.3 . . ?
H3A N3 H3B 107.9 . . ?
C13 N4 C14 111.8(8) . . ?
C13 N4 H4A 109.3 . . ?
C14 N4 H4A 109.2 . . ?
C13 N4 H4B 109.3 . . ?
C14 N4 H4B 109.3 . . ?
H4A N4 H4B 107.9 . . ?
O3 C30 C29 125.4(10) . . ?
O3 C30 C31 114.6(9) . . ?
C29 C30 C31 120.1(10) . . ?
C24 N5 C25 112.1(8) . . ?
C24 N5 H5A 109.2 . . ?
C25 N5 H5A 109.2 . . ?
C24 N5 H5B 109.2 . . ?
C25 N5 H5B 109.2 . . ?
H5A N5 H5B 107.9 . . ?
N1 C23 C24 112.9(9) . . ?
N1 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
N1 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C30 C29 C28 120.0(10) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C1 N1 C23 111.2(9) . . ?
C1 N1 C12 110.4(8) . . ?
C23 N1 C12 110.5(8) . . ?
C4 C5 C6 121.3(10) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
N3 C3 C4 112.3(9) . . ?
N3 C3 H3C 109.2 . . ?
C4 C3 H3C 109.2 . . ?
N3 C3 H3D 109.1 . . ?
C4 C3 H3D 109.1 . . ?
H3C C3 H3D 107.9 . . ?
C22 N2 C11 110.3(8) . . ?
C22 N2 C33 111.5(9) . . ?
C11 N2 C33 111.0(8) . . ?
O1 C10 C11 106.7(9) . . ?
O1 C10 H10A 110.4 . . ?
C11 C10 H10A 110.4 . . ?
O1 C10 H10B 110.4 . . ?
C11 C10 H10B 110.4 . . ?
H10A C10 H10B 108.6 . . ?
C31 C26 C27 119.2(9) . . ?
C31 C26 C25 119.8(9) . . ?
C27 C26 C25 121.0(9) . . ?
C8 C9 C4 120.5(11) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.8 . . ?
C15 C20 C19 121.5(10) . . ?
C15 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
O2 C21 C22 107.3(9) . . ?
O2 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O2 C21 H21B 110.2 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
C18 C19 C20 119.7(9) . . ?
C18 C19 O2 125.0(10) . . ?
C20 C19 O2 115.2(9) . . ?
C18 C17 C16 122.4(10) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C27 C28 C29 120.3(10) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C9 C8 C7 121.1(10) . . ?
C9 C8 O1 115.5(10) . . ?
C7 C8 O1 123.3(10) . . ?
C7 C6 C5 118.9(10) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C26 C31 C30 120.0(9) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C28 C27 C26 120.4(10) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C17 C16 C15 118.3(10) . . ?
C17 C16 H16 120.8 . . ?
C15 C16 H16 120.8 . . ?
C5 C4 C9 118.6(10) . . ?
C5 C4 C3 120.5(10) . . ?
C9 C4 C3 120.8(11) . . ?
N1 C1 C2 113.1(9) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C26 C25 N5 112.2(8) . . ?
C26 C25 H25A 109.2 . . ?
N5 C25 H25A 109.1 . . ?
C26 C25 H25B 109.2 . . ?
N5 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C17 C18 C19 118.8(10) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C15 C16 119.1(10) . . ?
C20 C15 C14 119.7(10) . . ?
C16 C15 C14 121.2(10) . . ?
N4 C13 C12 112.8(8) . . ?
N4 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
N4 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C21 C22 N2 112.8(9) . . ?
C21 C22 H22A 109.1 . . ?
N2 C22 H22A 109.1 . . ?
C21 C22 H22B 109.0 . . ?
N2 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
N5 C24 C23 110.2(9) . . ?
N5 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
N5 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O3 C32 C33 106.5(9) . . ?
O3 C32 H32A 110.4 . . ?
C33 C32 H32A 110.4 . . ?
O3 C32 H32B 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C32 C33 N2 111.2(9) . . ?
C32 C33 H33A 109.4 . . ?
N2 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
N2 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C1 C2 N3 111.7(9) . . ?
C1 C2 H2A 109.3 . . ?
N3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.2 . . ?
N3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C8 C7 C6 119.6(10) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.3 . . ?
C10 C11 N2 111.5(8) . . ?
C10 C11 H11A 109.4 . . ?
N2 C11 H11A 109.4 . . ?
C10 C11 H11B 109.3 . . ?
N2 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N4 C14 C15 112.8(8) . . ?
N4 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N4 C14 H14B 109.1 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N1 C12 C13 112.6(9) . . ?
N1 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
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
O2 C19 1.391(12) . ?
O2 C21 1.422(12) . ?
O1 C8 1.386(13) . ?
O1 C10 1.427(13) . ?
O3 C30 1.373(13) . ?
O3 C32 1.433(12) . ?
N3 C3 1.499(14) . ?
N3 C2 1.497(13) . ?
N3 H3A 0.9000 . ?
N3 H3B 0.9000 . ?
N4 C13 1.495(13) . ?
N4 C14 1.503(13) . ?
N4 H4A 0.9000 . ?
N4 H4B 0.9000 . ?
C30 C29 1.375(14) . ?
C30 C31 1.422(14) . ?
N5 C24 1.502(12) . ?
N5 C25 1.506(13) . ?
N5 H5A 0.9000 . ?
N5 H5B 0.9000 . ?
C23 N1 1.475(14) . ?
C23 C24 1.521(14) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C29 C28 1.409(15) . ?
C29 H29 0.9300 . ?
N1 C1 1.469(14) . ?
N1 C12 1.489(14) . ?
C5 C4 1.386(16) . ?
C5 C6 1.403(15) . ?
C5 H5 0.9300 . ?
C3 C4 1.514(15) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
N2 C22 1.507(14) . ?
N2 C11 1.515(13) . ?
N2 C33 1.515(13) . ?
C10 C11 1.494(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C26 C31 1.386(14) . ?
C26 C27 1.420(14) . ?
C26 C25 1.486(14) . ?
C9 C8 1.367(15) . ?
C9 C4 1.397(15) . ?
C9 H9 0.9300 . ?
C20 C15 1.368(14) . ?
C20 C19 1.389(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.497(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C19 C18 1.380(15) . ?
C17 C18 1.377(15) . ?
C17 C16 1.382(16) . ?
C17 H17 0.9300 . ?
C28 C27 1.374(15) . ?
C28 H28 0.9300 . ?
C8 C7 1.389(16) . ?
C6 C7 1.392(15) . ?
C6 H6 0.9300 . ?
C31 H31 0.9300 . ?
C27 H27 0.9300 . ?
C16 C15 1.410(16) . ?
C16 H16 0.9300 . ?
C1 C2 1.499(15) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C18 H18 0.9300 . ?
C15 C14 1.507(15) . ?
C13 C12 1.523(15) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C32 C33 1.499(15) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C7 H7 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
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
C32 O3 C30 C29 9.6(15) . . . . ?
C32 O3 C30 C31 -169.5(9) . . . . ?
O3 C30 C29 C28 177.3(10) . . . . ?
C31 C30 C29 C28 -3.7(17) . . . . ?
C24 C23 N1 C1 -150.7(9) . . . . ?
C24 C23 N1 C12 86.3(10) . . . . ?
C2 N3 C3 C4 -175.0(9) . . . . ?
C8 O1 C10 C11 -179.0(9) . . . . ?
C19 O2 C21 C22 -173.2(9) . . . . ?
C15 C20 C19 C18 1.8(15) . . . . ?
C15 C20 C19 O2 -179.6(9) . . . . ?
C21 O2 C19 C18 2.8(14) . . . . ?
C21 O2 C19 C20 -175.7(9) . . . . ?
C30 C29 C28 C27 2.0(17) . . . . ?
C4 C9 C8 C7 1.3(17) . . . . ?
C4 C9 C8 O1 179.4(9) . . . . ?
C10 O1 C8 C9 178.1(9) . . . . ?
C10 O1 C8 C7 -3.8(15) . . . . ?
C4 C5 C6 C7 -1.1(15) . . . . ?
C27 C26 C31 C30 0.7(15) . . . . ?
C25 C26 C31 C30 -179.0(9) . . . . ?
O3 C30 C31 C26 -178.5(9) . . . . ?
C29 C30 C31 C26 2.3(16) . . . . ?
C29 C28 C27 C26 1.1(16) . . . . ?
C31 C26 C27 C28 -2.4(16) . . . . ?
C25 C26 C27 C28 177.3(10) . . . . ?
C18 C17 C16 C15 2.0(16) . . . . ?
C6 C5 C4 C9 0.6(15) . . . . ?
C6 C5 C4 C3 179.2(9) . . . . ?
C8 C9 C4 C5 -0.7(16) . . . . ?
C8 C9 C4 C3 -179.3(10) . . . . ?
N3 C3 C4 C5 91.5(12) . . . . ?
N3 C3 C4 C9 -89.9(12) . . . . ?
C23 N1 C1 C2 76.5(11) . . . . ?
C12 N1 C1 C2 -160.5(9) . . . . ?
C31 C26 C25 N5 -88.6(11) . . . . ?
C27 C26 C25 N5 91.7(11) . . . . ?
C24 N5 C25 C26 174.1(8) . . . . ?
C16 C17 C18 C19 1.3(16) . . . . ?
C20 C19 C18 C17 -3.2(15) . . . . ?
O2 C19 C18 C17 178.3(10) . . . . ?
C19 C20 C15 C16 1.6(15) . . . . ?
C19 C20 C15 C14 -176.2(9) . . . . ?
C17 C16 C15 C20 -3.4(15) . . . . ?
C17 C16 C15 C14 174.3(9) . . . . ?
C14 N4 C13 C12 169.8(9) . . . . ?
O2 C21 C22 N2 64.7(12) . . . . ?
C11 N2 C22 C21 -165.1(9) . . . . ?
C33 N2 C22 C21 71.0(12) . . . . ?
C25 N5 C24 C23 170.7(8) . . . . ?
N1 C23 C24 N5 68.7(11) . . . . ?
C30 O3 C32 C33 -170.6(9) . . . . ?
O3 C32 C33 N2 63.8(11) . . . . ?
C22 N2 C33 C32 -160.6(9) . . . . ?
C11 N2 C33 C32 76.0(11) . . . . ?
N1 C1 C2 N3 72.8(12) . . . . ?
C3 N3 C2 C1 -174.7(9) . . . . ?
C9 C8 C7 C6 -1.7(17) . . . . ?
O1 C8 C7 C6 -179.8(10) . . . . ?
C5 C6 C7 C8 1.6(16) . . . . ?
O1 C10 C11 N2 59.0(11) . . . . ?
C22 N2 C11 C10 82.5(11) . . . . ?
C33 N2 C11 C10 -153.4(9) . . . . ?
C13 N4 C14 C15 169.9(9) . . . . ?
C20 C15 C14 N4 -84.5(12) . . . . ?
C16 C15 C14 N4 97.7(12) . . . . ?
C1 N1 C12 C13 85.5(11) . . . . ?
C23 N1 C12 C13 -151.1(9) . . . . ?
N4 C13 C12 N1 74.1(12) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652610
