#------------------------------------------------------------------------------
#$Date: 2017-08-04 20:35:38 +0300 (Fri, 04 Aug 2017) $
#$Revision: 199522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/63/4126321.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_4126321
loop_
_publ_author_name
'Reany, Ofer'
'Li, Amanda'
'Yefet, Maayan'
'Gilson, Michael K.'
'Keinan, Ehud'
_publ_section_title
;
 Attractive Interactions between Heteroallenes and the Cucurbituril
 Portal.
;
_journal_issue                   24
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8138
_journal_page_last               8145
_journal_paper_doi               10.1021/jacs.6b13005
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C36 H36 N24 O12, C8 H18 N8, 2(Cl), 4(H2O)'
_chemical_formula_sum            'C44 H62 Cl2 N32 O16'
_chemical_formula_weight         1366.16
_chemical_name_common            Keinan-70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.2810(6)
_cell_length_b                   20.6410(10)
_cell_length_c                   21.9930(10)
_cell_measurement_reflns_used    32034
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      1.85
_cell_volume                     5575.1(5)
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'Mercury 2.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEX2 DUO'
_diffrn_measurement_method       'ω 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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31242
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'SADABS V2008/1 (Bruker AXS)'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0389
_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)+(0.0618P)²+2.7896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                4398
_reflns_number_total             4935
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b13005_si_002.cif
_cod_data_source_block           Keinan-70
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               4126321
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cl1 Cl 1.17666(8) 0.25871(3) -0.23156(3) 0.0892(3) Uani 1 1 d .
O1 O 1.18149(9) 0.35197(6) -0.08847(6) 0.0358(3) Uani 1 1 d .
O2 O 0.75588(10) 0.46446(6) -0.15996(6) 0.0387(3) Uani 1 1 d .
O3 O 1.09706(10) 0.28663(7) 0.04456(6) 0.0457(3) Uani 1 1 d .
O4 O 0.67701(10) 0.42013(6) -0.00816(6) 0.0368(3) Uani 1 1 d .
O5 O 0.68278(10) 0.50783(6) 0.11393(6) 0.0378(3) Uani 1 1 d .
O6 O 1.11644(10) 0.39565(6) 0.16319(6) 0.0436(3) Uani 1 1 d .
N1 N 1.08858(11) 0.39680(7) -0.16912(6) 0.0292(3) Uani 1 1 d .
N2 N 1.01273(11) 0.31752(7) -0.11591(6) 0.0319(3) Uani 1 1 d .
N3 N 0.84133(11) 0.36761(7) -0.13963(7) 0.0327(3) Uani 1 1 d .
N4 N 0.91495(11) 0.43486(7) -0.20622(7) 0.0331(3) Uani 1 1 d .
N5 N 0.94949(11) 0.28036(7) -0.01835(7) 0.0318(3) Uani 1 1 d .
N6 N 0.92328(11) 0.29506(7) 0.08015(7) 0.0343(3) Uani 1 1 d .
N7 N 0.75084(12) 0.34624(7) 0.05848(7) 0.0328(3) Uani 1 1 d .
N8 N 0.78067(11) 0.33402(7) -0.03995(7) 0.0309(3) Uani 1 1 d .
N9 N 0.93733(11) 0.36814(7) 0.16595(7) 0.0342(3) Uani 1 1 d .
N10 N 0.76038(12) 0.41350(7) 0.14843(7) 0.0332(3) Uani 1 1 d .
N11 N 0.98894(11) 0.46272(7) 0.20497(6) 0.0317(3) Uani 1 1 d .
N12 N 0.80935(11) 0.50606(7) 0.19036(6) 0.0310(3) Uani 1 1 d .
N13 N 0.76370(12) 0.55151(7) 0.00026(7) 0.0368(3) Uani 1 1 d .
H13 H 0.7507 0.5463 0.0384 0.044 Uiso 1 1 calc R
N14 N 0.58189(15) 0.63753(8) 0.03088(10) 0.0541(5) Uani 1 1 d .
N15 N 0.55014(15) 0.62850(9) 0.08271(10) 0.0564(5) Uani 1 1 d .
N16 N 0.5233(2) 0.62683(15) 0.13124(13) 0.0962(9) Uani 1 1 d .
C1 C 1.10226(13) 0.35480(8) -0.12142(7) 0.0288(4) Uani 1 1 d .
C2 C 0.83011(13) 0.42669(8) -0.16732(7) 0.0301(4) Uani 1 1 d .
C3 C 0.99102(13) 0.38217(8) -0.20277(7) 0.0305(4) Uani 1 1 d .
H3 H 1.0076 0.3644 -0.2431 0.037 Uiso 1 1 calc R
C4 C 0.93375(13) 0.33194(8) -0.16189(8) 0.0301(4) Uani 1 1 d .
H4 H 0.9120 0.2932 -0.1846 0.036 Uiso 1 1 calc R
C5 C 1.00571(14) 0.26450(8) -0.07340(8) 0.0326(4) Uani 1 1 d .
H5A H 0.9687 0.2286 -0.0929 0.039 Uiso 1 1 calc R
H5B H 1.0788 0.2503 -0.0633 0.039 Uiso 1 1 calc R
C6 C 0.75602(13) 0.33893(9) -0.10430(8) 0.0320(4) Uani 1 1 d .
H6A H 0.7413 0.2959 -0.1200 0.038 Uiso 1 1 calc R
H6B H 0.6904 0.3645 -0.1093 0.038 Uiso 1 1 calc R
C7 C 1.00056(14) 0.28752(8) 0.03633(8) 0.0320(4) Uani 1 1 d .
C8 C 0.73107(12) 0.37167(8) 0.00235(8) 0.0287(4) Uani 1 1 d .
C9 C 0.83406(13) 0.27888(8) -0.01296(8) 0.0289(4) Uani 1 1 d .
H9 H 0.8035 0.2379 -0.0276 0.035 Uiso 1 1 calc R
C10 C 0.81570(13) 0.28811(8) 0.05610(8) 0.0299(4) Uani 1 1 d .
H10 H 0.7775 0.2511 0.0741 0.036 Uiso 1 1 calc R
C11 C 0.94782(15) 0.30225(8) 0.14404(8) 0.0347(4) Uani 1 1 d .
H11A H 1.0217 0.2875 0.1513 0.042 Uiso 1 1 calc R
H11B H 0.8993 0.2746 0.1672 0.042 Uiso 1 1 calc R
C12 C 0.69788(13) 0.36897(8) 0.11282(8) 0.0319(4) Uani 1 1 d .
H12A H 0.6300 0.3897 0.1014 0.038 Uiso 1 1 calc R
H12B H 0.6799 0.3318 0.1379 0.038 Uiso 1 1 calc R
C13 C 1.02392(14) 0.40728(8) 0.17680(8) 0.0319(4) Uani 1 1 d .
C14 C 0.74529(13) 0.47909(8) 0.14707(7) 0.0292(4) Uani 1 1 d .
C15 C 0.84007(13) 0.39377(8) 0.19238(8) 0.0301(4) Uani 1 1 d .
H15 H 0.8092 0.3643 0.2228 0.036 Uiso 1 1 calc R
C16 C 0.87618(13) 0.45904(8) 0.22099(7) 0.0304(4) Uani 1 1 d .
H16 H 0.8653 0.4598 0.2651 0.037 Uiso 1 1 calc R
C17 C 1.06413(14) 0.50430(9) 0.23653(8) 0.0348(4) Uani 1 1 d .
H17A H 1.1326 0.4815 0.2415 0.042 Uiso 1 1 calc R
H17B H 1.0355 0.5132 0.2768 0.042 Uiso 1 1 calc R
C18 C 0.81842(13) 0.57515(8) 0.19899(8) 0.0319(4) Uani 1 1 d .
H18A H 0.7529 0.5957 0.1837 0.038 Uiso 1 1 calc R
H18B H 0.8230 0.5842 0.2422 0.038 Uiso 1 1 calc R
C19 C 0.57642(16) 0.58274(12) -0.01117(11) 0.0530(5) Uani 1 1 d .
H19A H 0.5184 0.5898 -0.0404 0.064 Uiso 1 1 calc R
H19B H 0.5603 0.5434 0.0112 0.064 Uiso 1 1 calc R
C20 C 0.68198(16) 0.57536(10) -0.04373(9) 0.0442(5) Uani 1 1 d .
H20A H 0.6742 0.5448 -0.0770 0.053 Uiso 1 1 calc R
H20B H 0.7048 0.6167 -0.0604 0.053 Uiso 1 1 calc R
C21 C 0.86879(15) 0.53780(10) -0.02801(9) 0.0404(4) Uani 1 1 d .
H21A H 0.8997 0.5779 -0.0432 0.049 Uiso 1 1 calc R
H21B H 0.8577 0.5092 -0.0624 0.049 Uiso 1 1 calc R
C22 C 0.94705(15) 0.50728(11) 0.01481(9) 0.0462(5) Uani 1 1 d .
H22A H 0.9592 0.5362 0.0489 0.055 Uiso 1 1 calc R
H22B H 0.9159 0.4674 0.0304 0.055 Uiso 1 1 calc R
O80 O 0.9962(2) 0.35637(12) 0.30712(14) 0.1008(8) Uani 1 1 d D
H80A H 0.9360(15) 0.3398(16) 0.3146(19) 0.121 Uiso 1 1 d D
H80B H 1.033(2) 0.3241(12) 0.297(2) 0.121 Uiso 1 1 d D
O81 O 0.79024(13) 0.18816(8) -0.16583(8) 0.0572(4) Uani 1 1 d D
H81A H 0.7425(16) 0.1621(10) -0.1576(11) 0.069 Uiso 1 1 d D
H81B H 0.765(2) 0.2107(10) -0.1939(9) 0.069 Uiso 1 1 d 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
C1 N1 C18 120.42(14) . 5_765
C1 N1 C3 111.25(13) . .
C18 N1 C3 120.66(14) 5_765 .
C1 N2 C4 111.75(14) . .
C1 N2 C5 122.71(14) . .
C4 N2 C5 125.09(14) . .
C2 N3 C6 122.37(14) . .
C2 N3 C4 112.55(14) . .
C6 N3 C4 123.38(14) . .
C2 N4 C3 111.82(14) . .
C2 N4 C17 122.33(15) . 5_765
C3 N4 C17 124.55(14) . 5_765
C7 N5 C9 112.76(14) . .
C7 N5 C5 123.27(14) . .
C9 N5 C5 123.09(14) . .
C7 N6 C10 111.75(14) . .
C7 N6 C11 123.70(14) . .
C10 N6 C11 124.24(14) . .
C8 N7 C12 123.09(14) . .
C8 N7 C10 112.72(14) . .
C12 N7 C10 123.45(14) . .
C8 N8 C9 111.98(14) . .
C8 N8 C6 122.35(14) . .
C9 N8 C6 123.50(14) . .
C13 N9 C15 111.28(14) . .
C13 N9 C11 123.22(14) . .
C15 N9 C11 123.84(14) . .
C14 N10 C12 123.48(14) . .
C14 N10 C15 112.85(14) . .
C12 N10 C15 123.52(14) . .
C13 N11 C16 111.74(14) . .
C13 N11 C17 120.99(14) . .
C16 N11 C17 122.26(14) . .
C14 N12 C16 112.53(14) . .
C14 N12 C18 122.92(14) . .
C16 N12 C18 124.13(14) . .
C21 N13 C20 112.70(15) . .
C21 N13 H13 123.7 . .
C20 N13 H13 123.7 . .
N15 N14 C19 117.28(19) . .
N16 N15 N14 172.8(3) . .
O1 C1 N2 124.94(16) . .
O1 C1 N1 125.80(15) . .
N2 C1 N1 109.25(14) . .
O2 C2 N4 125.58(16) . .
O2 C2 N3 126.13(16) . .
N4 C2 N3 108.26(14) . .
N4 C3 N1 114.18(14) . .
N4 C3 C4 104.08(13) . .
N1 C3 C4 102.76(13) . .
N4 C3 H3 111.7 . .
N1 C3 H3 111.7 . .
C4 C3 H3 111.7 . .
N2 C4 N3 113.60(14) . .
N2 C4 C3 104.03(13) . .
N3 C4 C3 102.37(13) . .
N2 C4 H4 112.1 . .
N3 C4 H4 112.1 . .
C3 C4 H4 112.1 . .
N5 C5 N2 113.81(13) . .
N5 C5 H5A 108.8 . .
N2 C5 H5A 108.8 . .
N5 C5 H5B 108.8 . .
N2 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N3 C6 N8 113.92(14) . .
N3 C6 H6A 108.8 . .
N8 C6 H6A 108.8 . .
N3 C6 H6B 108.8 . .
N8 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
O3 C7 N6 125.72(17) . .
O3 C7 N5 125.86(17) . .
N6 C7 N5 108.42(14) . .
O4 C8 N8 125.66(16) . .
O4 C8 N7 125.66(15) . .
N8 C8 N7 108.68(14) . .
N5 C9 N8 113.70(14) . .
N5 C9 C10 102.97(13) . .
N8 C9 C10 103.93(13) . .
N5 C9 H9 111.9 . .
N8 C9 H9 111.9 . .
C10 C9 H9 111.9 . .
N6 C10 N7 114.42(14) . .
N6 C10 C9 103.93(13) . .
N7 C10 C9 102.63(13) . .
N6 C10 H10 111.7 . .
N7 C10 H10 111.7 . .
C9 C10 H10 111.7 . .
N6 C11 N9 113.65(14) . .
N6 C11 H11A 108.8 . .
N9 C11 H11A 108.8 . .
N6 C11 H11B 108.8 . .
N9 C11 H11B 108.8 . .
H11A C11 H11B 107.7 . .
N10 C12 N7 114.92(13) . .
N10 C12 H12A 108.5 . .
N7 C12 H12A 108.5 . .
N10 C12 H12B 108.5 . .
N7 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
O6 C13 N9 125.43(17) . .
O6 C13 N11 125.24(16) . .
N9 C13 N11 109.33(14) . .
O5 C14 N12 126.05(16) . .
O5 C14 N10 125.67(16) . .
N12 C14 N10 108.24(14) . .
N9 C15 N10 113.63(14) . .
N9 C15 C16 104.32(13) . .
N10 C15 C16 102.81(13) . .
N9 C15 H15 111.8 . .
N10 C15 H15 111.8 . .
C16 C15 H15 111.8 . .
N11 C16 N12 113.63(13) . .
N11 C16 C15 102.88(13) . .
N12 C16 C15 103.46(13) . .
N11 C16 H16 112.1 . .
N12 C16 H16 112.1 . .
C15 C16 H16 112.1 . .
N11 C17 N4 114.21(13) . 5_765
N11 C17 H17A 108.7 . .
N4 C17 H17A 108.7 5_765 .
N11 C17 H17B 108.7 . .
N4 C17 H17B 108.7 5_765 .
H17A C17 H17B 107.6 . .
N1 C18 N12 113.50(13) 5_765 .
N1 C18 H18A 108.9 5_765 .
N12 C18 H18A 108.9 . .
N1 C18 H18B 108.9 5_765 .
N12 C18 H18B 108.9 . .
H18A C18 H18B 107.7 . .
N14 C19 C20 110.08(18) . .
N14 C19 H19A 109.6 . .
C20 C19 H19A 109.6 . .
N14 C19 H19B 109.6 . .
C20 C19 H19B 109.6 . .
H19A C19 H19B 108.2 . .
N13 C20 C19 108.09(17) . .
N13 C20 H20A 110.1 . .
C19 C20 H20A 110.1 . .
N13 C20 H20B 110.1 . .
C19 C20 H20B 110.1 . .
H20A C20 H20B 108.4 . .
N13 C21 C22 112.59(16) . .
N13 C21 H21A 109.1 . .
C22 C21 H21A 109.1 . .
N13 C21 H21B 109.1 . .
C22 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
C22 C22 C21 112.0(2) 5_765 .
C22 C22 H22A 109.2 5_765 .
C21 C22 H22A 109.2 . .
C22 C22 H22B 109.2 5_765 .
C21 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
H80A O80 H80B 102(2) . .
H81A O81 H81B 106(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.214(2) .
O2 C2 1.210(2) .
O3 C7 1.199(2) .
O4 C8 1.222(2) .
O5 C14 1.213(2) .
O6 C13 1.199(2) .
N1 C1 1.371(2) .
N1 C18 1.439(2) 5_765
N1 C3 1.440(2) .
N2 C1 1.347(2) .
N2 C4 1.432(2) .
N2 C5 1.442(2) .
N3 C2 1.370(2) .
N3 C6 1.432(2) .
N3 C4 1.439(2) .
N4 C2 1.359(2) .
N4 C3 1.436(2) .
N4 C17 1.445(2) 5_765
N5 C7 1.364(2) .
N5 C9 1.423(2) .
N5 C5 1.432(2) .
N6 C7 1.362(2) .
N6 C10 1.430(2) .
N6 C11 1.445(2) .
N7 C8 1.363(2) .
N7 C12 1.439(2) .
N7 C10 1.441(2) .
N8 C8 1.357(2) .
N8 C9 1.441(2) .
N8 C6 1.451(2) .
N9 C13 1.357(2) .
N9 C15 1.430(2) .
N9 C11 1.449(2) .
N10 C14 1.367(2) .
N10 C12 1.431(2) .
N10 C15 1.435(2) .
N11 C13 1.370(2) .
N11 C16 1.431(2) .
N11 C17 1.439(2) .
N12 C14 1.355(2) .
N12 C16 1.439(2) .
N12 C18 1.443(2) .
N13 C21 1.460(2) .
N13 C20 1.478(2) .
N13 H13 0.8600 .
N14 N15 1.219(3) .
N14 C19 1.463(3) .
N15 N16 1.118(3) .
C3 C4 1.542(2) .
C3 H3 0.9800 .
C4 H4 0.9800 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C9 C10 1.547(2) .
C9 H9 0.9800 .
C10 H10 0.9800 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C15 C16 1.552(2) .
C15 H15 0.9800 .
C16 H16 0.9800 .
C17 N4 1.445(2) 5_765
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N1 1.439(2) 5_765
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.489(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.486(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C22 1.485(4) 5_765
C22 H22A 0.9700 .
C22 H22B 0.9700 .
O80 H80A 0.831(10) .
O80 H80B 0.834(10) .
O81 H81A 0.816(10) .
O81 H81B 0.832(10) .
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_4
C19 N14 N15 N16 -177(2) . .
C4 N2 C1 O1 -179.49(15) . .
C5 N2 C1 O1 -6.8(3) . .
C4 N2 C1 N1 1.58(19) . .
C5 N2 C1 N1 174.25(14) . .
C18 N1 C1 O1 23.7(2) 5_765 .
C3 N1 C1 O1 173.37(16) . .
C18 N1 C1 N2 -157.35(14) 5_765 .
C3 N1 C1 N2 -7.71(18) . .
C3 N4 C2 O2 178.16(16) . .
C17 N4 C2 O2 10.7(3) 5_765 .
C3 N4 C2 N3 -3.86(18) . .
C17 N4 C2 N3 -171.36(14) 5_765 .
C6 N3 C2 O2 9.4(3) . .
C4 N3 C2 O2 175.05(16) . .
C6 N3 C2 N4 -168.52(14) . .
C4 N3 C2 N4 -2.92(19) . .
C2 N4 C3 N1 -102.84(16) . .
C17 N4 C3 N1 64.3(2) 5_765 .
C2 N4 C3 C4 8.40(17) . .
C17 N4 C3 C4 175.57(14) 5_765 .
C1 N1 C3 N4 122.00(15) . .
C18 N1 C3 N4 -88.44(18) 5_765 .
C1 N1 C3 C4 9.97(16) . .
C18 N1 C3 C4 159.53(13) 5_765 .
C1 N2 C4 N3 -105.94(16) . .
C5 N2 C4 N3 81.59(19) . .
C1 N2 C4 C3 4.55(18) . .
C5 N2 C4 C3 -167.91(14) . .
C2 N3 C4 N2 119.24(16) . .
C6 N3 C4 N2 -75.3(2) . .
C2 N3 C4 C3 7.72(17) . .
C6 N3 C4 C3 173.16(14) . .
N4 C3 C4 N2 -127.77(13) . .
N1 C3 C4 N2 -8.44(16) . .
N4 C3 C4 N3 -9.26(16) . .
N1 C3 C4 N3 110.06(14) . .
C7 N5 C5 N2 -108.31(18) . .
C9 N5 C5 N2 83.22(19) . .
C1 N2 C5 N5 99.02(18) . .
C4 N2 C5 N5 -89.3(2) . .
C2 N3 C6 N8 -112.85(17) . .
C4 N3 C6 N8 83.1(2) . .
C8 N8 C6 N3 108.62(17) . .
C9 N8 C6 N3 -89.49(19) . .
C10 N6 C7 O3 -174.76(17) . .
C11 N6 C7 O3 -0.9(3) . .
C10 N6 C7 N5 4.50(19) . .
C11 N6 C7 N5 178.32(15) . .
C9 N5 C7 O3 175.67(17) . .
C5 N5 C7 O3 6.1(3) . .
C9 N5 C7 N6 -3.59(19) . .
C5 N5 C7 N6 -173.13(14) . .
C9 N8 C8 O4 -177.46(15) . .
C6 N8 C8 O4 -13.7(2) . .
C9 N8 C8 N7 2.10(18) . .
C6 N8 C8 N7 165.87(14) . .
C12 N7 C8 O4 8.5(3) . .
C10 N7 C8 O4 178.89(15) . .
C12 N7 C8 N8 -171.11(14) . .
C10 N7 C8 N8 -0.67(19) . .
C7 N5 C9 N8 113.08(16) . .
C5 N5 C9 N8 -77.4(2) . .
C7 N5 C9 C10 1.31(18) . .
C5 N5 C9 C10 170.87(14) . .
C8 N8 C9 N5 -113.73(16) . .
C6 N8 C9 N5 82.72(19) . .
C8 N8 C9 C10 -2.55(17) . .
C6 N8 C9 C10 -166.10(14) . .
C7 N6 C10 N7 -114.66(16) . .
C11 N6 C10 N7 71.6(2) . .
C7 N6 C10 C9 -3.56(18) . .
C11 N6 C10 C9 -177.33(14) . .
C8 N7 C10 N6 111.01(17) . .
C12 N7 C10 N6 -78.6(2) . .
C8 N7 C10 C9 -0.88(18) . .
C12 N7 C10 C9 169.53(14) . .
N5 C9 C10 N6 1.31(16) . .
N8 C9 C10 N6 -117.52(14) . .
N5 C9 C10 N7 120.79(14) . .
N8 C9 C10 N7 1.96(16) . .
C7 N6 C11 N9 103.83(19) . .
C10 N6 C11 N9 -83.1(2) . .
C13 N9 C11 N6 -103.27(19) . .
C15 N9 C11 N6 92.7(2) . .
C14 N10 C12 N7 100.17(19) . .
C15 N10 C12 N7 -84.4(2) . .
C8 N7 C12 N10 -98.61(19) . .
C10 N7 C12 N10 91.97(19) . .
C15 N9 C13 O6 175.13(17) . .
C11 N9 C13 O6 9.3(3) . .
C15 N9 C13 N11 -5.78(19) . .
C11 N9 C13 N11 -171.58(14) . .
C16 N11 C13 O6 -173.64(17) . .
C17 N11 C13 O6 -18.2(3) . .
C16 N11 C13 N9 7.26(19) . .
C17 N11 C13 N9 162.74(14) . .
C16 N12 C14 O5 -178.65(15) . .
C18 N12 C14 O5 -5.8(3) . .
C16 N12 C14 N10 3.33(18) . .
C18 N12 C14 N10 176.18(14) . .
C12 N10 C14 O5 -4.3(3) . .
C15 N10 C14 O5 179.86(15) . .
C12 N10 C14 N12 173.77(14) . .
C15 N10 C14 N12 -2.11(19) . .
C13 N9 C15 N10 113.38(16) . .
C11 N9 C15 N10 -80.9(2) . .
C13 N9 C15 C16 2.19(18) . .
C11 N9 C15 C16 167.88(14) . .
C14 N10 C15 N9 -111.92(16) . .
C12 N10 C15 N9 72.2(2) . .
C14 N10 C15 C16 0.19(17) . .
C12 N10 C15 C16 -175.69(14) . .
C13 N11 C16 N12 -116.68(16) . .
C17 N11 C16 N12 88.20(18) . .
C13 N11 C16 C15 -5.54(17) . .
C17 N11 C16 C15 -160.66(14) . .
C14 N12 C16 N11 107.69(16) . .
C18 N12 C16 N11 -65.1(2) . .
C14 N12 C16 C15 -3.09(17) . .
C18 N12 C16 C15 -175.85(14) . .
N9 C15 C16 N11 1.97(16) . .
N10 C15 C16 N11 -116.87(13) . .
N9 C15 C16 N12 120.49(14) . .
N10 C15 C16 N12 1.65(16) . .
C13 N11 C17 N4 108.68(17) . 5_765
C16 N11 C17 N4 -98.43(18) . 5_765
C14 N12 C18 N1 -96.62(18) . 5_765
C16 N12 C18 N1 75.4(2) . 5_765
N15 N14 C19 C20 -131.7(2) . .
C21 N13 C20 C19 175.63(17) . .
N14 C19 C20 N13 70.8(2) . .
C20 N13 C21 C22 -173.88(17) . .
N13 C21 C22 C22 179.1(2) . 5_765
