#------------------------------------------------------------------------------
#$Date: 2019-11-03 17:26:33 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221964 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/89/4128928.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_4128928
loop_
_publ_author_name
'Yang, Jian'
'Dong, Chao-Chen'
'Chen, Xu-Lang'
'Sun, Xin'
'Wei, Jin-Yan'
'Xiang, Jun-Feng'
'Sessler, Jonathan L.'
'Gong, Han-Yuan'
_publ_section_title
;
 Excimer Disaggregation Enhanced Emission: A Fluorescence
 "Turn-On" Approach to Oxoanion Recognition.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4597
_journal_page_last               4612
_journal_paper_doi               10.1021/jacs.8b09021
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C34 H35.5 N10.5 O8 S2'
_chemical_formula_weight         783.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                99.887(9)
_cell_angle_beta                 90.596(7)
_cell_angle_gamma                102.897(9)
_cell_formula_units_Z            2
_cell_length_a                   8.2235(7)
_cell_length_b                   13.8316(17)
_cell_length_c                   16.8675(17)
_cell_measurement_reflns_used    7261
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.46
_cell_measurement_theta_min      3.88
_cell_volume                     1840.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 5.3127
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12798
_diffrn_reflns_theta_full        74.46
_diffrn_reflns_theta_max         74.46
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95355
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         7261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0627
_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)+(0.1258P)²+0.9368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1976
_reflns_number_gt                5181
_reflns_number_total             7261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8b09021_si_006.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34 H35.50 N10.50 O8 S2'
_cod_database_code               4128928
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
S1 S 0.59152(10) 0.35792(6) 0.28294(4) 0.0211(2) Uani 1 1 d . . .
S2 S 0.37700(10) 0.26962(6) 0.05835(5) 0.0230(2) Uani 1 1 d . . .
O1 O 0.5371(3) 0.42531(19) 0.23513(14) 0.0284(5) Uani 1 1 d . . .
H1B H 0.5352 0.4013 0.1871 0.043 Uiso 0.50 1 calc PR . .
O2 O 0.7485(3) 0.3359(2) 0.25851(15) 0.0293(5) Uani 1 1 d . . .
O3 O 0.5825(3) 0.3923(2) 0.36778(14) 0.0329(6) Uani 1 1 d . . .
O4 O 0.4544(3) 0.2564(2) 0.26352(15) 0.0324(6) Uani 1 1 d . . .
H4A H 0.4436 0.2369 0.2146 0.049 Uiso 0.50 1 calc PR . .
O5 O 0.4279(3) 0.19944(19) 0.10569(16) 0.0315(6) Uani 1 1 d . . .
H5B H 0.4327 0.2235 0.1538 0.047 Uiso 0.50 1 calc PR . .
O6 O 0.2217(3) 0.29301(19) 0.08444(15) 0.0280(5) Uani 1 1 d . . .
O7 O 0.5186(3) 0.3688(2) 0.07825(15) 0.0296(5) Uani 1 1 d . . .
H7B H 0.5280 0.3888 0.1271 0.044 Uiso 0.50 1 calc PR . .
O8 O 0.3845(3) 0.2360(2) -0.02659(15) 0.0371(6) Uani 1 1 d . . .
C1 C 1.0377(4) 0.5484(2) 0.36144(18) 0.0207(6) Uani 1 1 d . . .
H1A H 0.9383 0.5532 0.3373 0.025 Uiso 1 1 calc R . .
C2 C 1.2769(4) 0.5081(3) 0.38163(19) 0.0238(7) Uani 1 1 d . . .
H2A H 1.3692 0.4799 0.3726 0.029 Uiso 1 1 calc R . .
C3 C 1.2464(4) 0.5650(3) 0.4509(2) 0.0242(7) Uani 1 1 d . . .
H3A H 1.3132 0.5838 0.4983 0.029 Uiso 1 1 calc R . .
C4 C 1.0089(4) 0.6493(2) 0.49295(19) 0.0213(6) Uani 1 1 d . . .
C5 C 1.0626(4) 0.6765(3) 0.57259(19) 0.0232(7) Uani 1 1 d . . .
H5A H 1.1568 0.6600 0.5925 0.028 Uiso 1 1 calc R . .
C6 C 0.9653(4) 0.7313(3) 0.62207(19) 0.0255(7) Uani 1 1 d . . .
H6A H 0.9944 0.7519 0.6768 0.031 Uiso 1 1 calc R . .
C7 C 0.8277(5) 0.7544(3) 0.59005(19) 0.0257(7) Uani 1 1 d . . .
H7A H 0.7611 0.7888 0.6228 0.031 Uiso 1 1 calc R . .
C8 C 0.7893(4) 0.7250(3) 0.50631(19) 0.0221(6) Uani 1 1 d . . .
C9 C 0.5636(5) 0.8149(3) 0.5200(2) 0.0292(8) Uani 1 1 d . . .
H9A H 0.5733 0.8065 0.5750 0.044 Uiso 1 1 calc R . .
H9B H 0.4482 0.7952 0.5015 0.044 Uiso 1 1 calc R . .
H9C H 0.6069 0.8844 0.5163 0.044 Uiso 1 1 calc R . .
C10 C 0.6576(4) 0.7555(2) 0.38576(18) 0.0199(6) Uani 1 1 d . . .
C11 C 0.6536(4) 0.6706(2) 0.3277(2) 0.0212(6) Uani 1 1 d . . .
H11A H 0.6528 0.6084 0.3418 0.025 Uiso 1 1 calc R . .
C12 C 0.6508(4) 0.6823(3) 0.2477(2) 0.0224(6) Uani 1 1 d . . .
H12A H 0.6506 0.6274 0.2072 0.027 Uiso 1 1 calc R . .
C13 C 0.6482(4) 0.7744(3) 0.22755(19) 0.0227(6) Uani 1 1 d . . .
H13A H 0.6425 0.7824 0.1740 0.027 Uiso 1 1 calc R . .
C14 C 0.6545(4) 0.8552(3) 0.2904(2) 0.0219(6) Uani 1 1 d . . .
C15 C 0.5741(6) 1.0175(3) 0.3354(3) 0.0410(10) Uani 1 1 d . . .
H15A H 0.5804 1.0810 0.3185 0.062 Uiso 1 1 calc R . .
H15B H 0.6320 1.0285 0.3870 0.062 Uiso 1 1 calc R . .
H15C H 0.4592 0.9849 0.3393 0.062 Uiso 1 1 calc R . .
C16 C 0.7554(5) 0.9989(3) 0.2227(2) 0.0254(7) Uani 1 1 d . . .
C17 C 0.7577(5) 1.0981(3) 0.2126(2) 0.0283(7) Uani 1 1 d . . .
H17A H 0.6836 1.1330 0.2389 0.034 Uiso 1 1 calc R . .
C18 C 0.8722(5) 1.1425(3) 0.1630(2) 0.0299(8) Uani 1 1 d . . .
H18A H 0.8763 1.2083 0.1562 0.036 Uiso 1 1 calc R . .
C19 C 0.9819(5) 1.0899(3) 0.1229(2) 0.0299(8) Uani 1 1 d . . .
H19A H 1.0615 1.1184 0.0897 0.036 Uiso 1 1 calc R . .
C20 C 0.9639(5) 0.9925(3) 0.1359(2) 0.0263(7) Uani 1 1 d . . .
C21 C 1.0112(4) 0.8314(3) 0.06838(19) 0.0230(7) Uani 1 1 d . . .
H21A H 0.9032 0.7944 0.0722 0.028 Uiso 1 1 calc R . .
C22 C 1.2343(5) 0.9586(3) 0.0787(2) 0.0312(8) Uani 1 1 d . . .
H22A H 1.3027 1.0231 0.0905 0.037 Uiso 1 1 calc R . .
C23 C 1.2783(5) 0.8728(3) 0.0414(2) 0.0305(8) Uani 1 1 d . . .
H23A H 1.3832 0.8676 0.0237 0.037 Uiso 1 1 calc R . .
C24 C 1.1228(4) 0.6880(3) -0.00110(19) 0.0233(7) Uani 1 1 d . . .
H24A H 1.2163 0.6823 -0.0348 0.028 Uiso 1 1 calc R . .
H24B H 1.0208 0.6632 -0.0349 0.028 Uiso 1 1 calc R . .
C25 C 1.1214(4) 0.6246(2) 0.06334(18) 0.0201(6) Uani 1 1 d . . .
C26 C 1.2716(4) 0.6097(3) 0.0927(2) 0.0230(6) Uani 1 1 d . . .
H26A H 1.3723 0.6395 0.0730 0.028 Uiso 1 1 calc R . .
C27 C 1.2700(4) 0.5504(3) 0.1513(2) 0.0240(7) Uani 1 1 d . . .
H27A H 1.3703 0.5407 0.1708 0.029 Uiso 1 1 calc R . .
C28 C 1.1209(4) 0.5052(2) 0.18142(18) 0.0206(6) Uani 1 1 d . . .
C29 C 0.9705(4) 0.5195(2) 0.15238(19) 0.0220(6) Uani 1 1 d . . .
H29A H 0.8701 0.4899 0.1723 0.026 Uiso 1 1 calc R . .
C30 C 0.9715(4) 0.5789(3) 0.09295(19) 0.0232(7) Uani 1 1 d . . .
H30A H 0.8711 0.5879 0.0730 0.028 Uiso 1 1 calc R . .
C31 C 1.1248(4) 0.4395(3) 0.24405(19) 0.0222(6) Uani 1 1 d . . .
H31A H 1.0213 0.3885 0.2392 0.027 Uiso 1 1 calc R . .
H31B H 1.2157 0.4055 0.2343 0.027 Uiso 1 1 calc R . .
C32 C 1.1072(16) 0.9337(9) 0.4796(8) 0.063(3) Uiso 0.50 1 d P A 1
C33 C 1.0000 1.0000 0.5000 0.086(3) Uani 1 2 d S . .
C34 C 1.176(2) 0.9026(14) 0.2778(11) 0.060(4) Uiso 0.33 1 d P B 1
C34A C 1.1782(10) 0.8140(6) 0.3403(5) 0.0490(16) Uiso 0.67 1 d P B 2
C35 C 1.1396(9) 0.7961(5) 0.2604(4) 0.0722(17) Uani 1 1 d . . .
N1 N 1.1472(3) 0.4993(2) 0.32685(16) 0.0207(5) Uani 1 1 d . . .
N2 N 1.0949(3) 0.5901(2) 0.43712(16) 0.0216(6) Uani 1 1 d . . .
N3 N 0.8786(3) 0.6712(2) 0.45873(16) 0.0218(6) Uani 1 1 d . . .
N4 N 0.6588(4) 0.7521(2) 0.46987(16) 0.0243(6) Uani 1 1 d . . .
N5 N 0.6593(3) 0.8461(2) 0.36787(16) 0.0210(5) Uani 1 1 d . . .
N6 N 0.6517(4) 0.9532(2) 0.27626(18) 0.0279(6) Uani 1 1 d . . .
N7 N 0.8589(4) 0.9466(2) 0.18331(17) 0.0259(6) Uani 1 1 d . . .
N8 N 1.0679(4) 0.9302(2) 0.09533(17) 0.0255(6) Uani 1 1 d . . .
N9 N 1.1368(4) 0.7955(2) 0.03518(16) 0.0236(6) Uani 1 1 d . . .
N10 N 1.1968(16) 0.8775(9) 0.4673(8) 0.081(3) Uiso 0.50 1 d P A 1
N11 N 1.188(2) 0.9915(13) 0.2880(11) 0.073(4) Uiso 0.33 1 d P B 1
N11A N 1.2120(11) 0.8331(7) 0.4077(6) 0.079(2) Uiso 0.67 1 d P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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_3
O2 S1 O3 115.28(15) .
O2 S1 O1 112.14(15) .
O3 S1 O1 111.46(15) .
O2 S1 O4 107.51(15) .
O3 S1 O4 104.54(16) .
O1 S1 O4 104.99(15) .
O8 S2 O6 115.82(16) .
O8 S2 O5 111.53(17) .
O6 S2 O5 111.04(16) .
O8 S2 O7 104.47(16) .
O6 S2 O7 108.31(14) .
O5 S2 O7 104.81(15) .
S1 O1 H1B 109.5 .
S1 O4 H4A 109.5 .
S2 O5 H5B 109.5 .
S2 O7 H7B 109.5 .
N1 C1 N2 108.4(3) .
N1 C1 H1A 125.8 .
N2 C1 H1A 125.8 .
C3 C2 N1 107.8(3) .
C3 C2 H2A 126.1 .
N1 C2 H2A 126.1 .
C2 C3 N2 106.3(3) .
C2 C3 H3A 126.8 .
N2 C3 H3A 126.8 .
N3 C4 C5 126.7(3) .
N3 C4 N2 112.9(3) .
C5 C4 N2 120.3(3) .
C4 C5 C6 115.3(3) .
C4 C5 H5A 122.3 .
C6 C5 H5A 122.3 .
C7 C6 C5 120.4(3) .
C7 C6 H6A 119.8 .
C5 C6 H6A 119.8 .
C6 C7 C8 118.7(3) .
C6 C7 H7A 120.7 .
C8 C7 H7A 120.7 .
N3 C8 N4 117.2(3) .
N3 C8 C7 121.6(3) .
N4 C8 C7 121.2(3) .
N4 C9 H9A 109.5 .
N4 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
N4 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
N5 C10 C11 123.2(3) .
N5 C10 N4 114.7(3) .
C11 C10 N4 122.1(3) .
C10 C11 C12 117.3(3) .
C10 C11 H11A 121.4 .
C12 C11 H11A 121.4 .
C13 C12 C11 120.7(3) .
C13 C12 H12A 119.6 .
C11 C12 H12A 119.6 .
C12 C13 C14 117.4(3) .
C12 C13 H13A 121.3 .
C14 C13 H13A 121.3 .
N5 C14 C13 122.9(3) .
N5 C14 N6 115.1(3) .
C13 C14 N6 122.0(3) .
N6 C15 H15A 109.5 .
N6 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
N6 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
N7 C16 N6 117.5(3) .
N7 C16 C17 121.3(3) .
N6 C16 C17 121.1(3) .
C18 C17 C16 118.6(3) .
C18 C17 H17A 120.7 .
C16 C17 H17A 120.7 .
C17 C18 C19 120.7(3) .
C17 C18 H18A 119.7 .
C19 C18 H18A 119.7 .
C20 C19 C18 115.1(3) .
C20 C19 H19A 122.4 .
C18 C19 H19A 122.4 .
N7 C20 C19 126.9(3) .
N7 C20 N8 113.4(3) .
C19 C20 N8 119.7(3) .
N8 C21 N9 107.9(3) .
N8 C21 H21A 126.1 .
N9 C21 H21A 126.1 .
C23 C22 N8 106.4(3) .
C23 C22 H22A 126.8 .
N8 C22 H22A 126.8 .
C22 C23 N9 106.8(3) .
C22 C23 H23A 126.6 .
N9 C23 H23A 126.6 .
N9 C24 C25 110.9(3) .
N9 C24 H24A 109.5 .
C25 C24 H24A 109.5 .
N9 C24 H24B 109.5 .
C25 C24 H24B 109.5 .
H24A C24 H24B 108.0 .
C30 C25 C26 119.5(3) .
C30 C25 C24 120.8(3) .
C26 C25 C24 119.7(3) .
C27 C26 C25 119.7(3) .
C27 C26 H26A 120.2 .
C25 C26 H26A 120.2 .
C28 C27 C26 121.1(3) .
C28 C27 H27A 119.5 .
C26 C27 H27A 119.5 .
C27 C28 C29 119.6(3) .
C27 C28 C31 119.2(3) .
C29 C28 C31 121.1(3) .
C28 C29 C30 119.5(3) .
C28 C29 H29A 120.2 .
C30 C29 H29A 120.2 .
C25 C30 C29 120.7(3) .
C25 C30 H30A 119.7 .
C29 C30 H30A 119.7 .
N1 C31 C28 111.7(3) .
N1 C31 H31A 109.3 .
C28 C31 H31A 109.3 .
N1 C31 H31B 109.3 .
C28 C31 H31B 109.3 .
H31A C31 H31B 107.9 .
N10 C32 C33 176.0(13) .
C32 C33 C32 180.0(10) 2_776
N11 C34 C35 171.9(19) .
N11A C34A C35 177.3(9) .
C34A C35 C34 78.6(9) .
C1 N1 C2 109.0(3) .
C1 N1 C31 124.6(3) .
C2 N1 C31 126.3(3) .
C1 N2 C3 108.6(3) .
C1 N2 C4 124.1(3) .
C3 N2 C4 127.4(3) .
C4 N3 C8 117.2(3) .
C8 N4 C10 120.1(3) .
C8 N4 C9 118.3(3) .
C10 N4 C9 116.9(3) .
C14 N5 C10 118.4(3) .
C16 N6 C14 121.8(3) .
C16 N6 C15 117.8(3) .
C14 N6 C15 118.1(3) .
C20 N7 C16 117.4(3) .
C21 N8 C22 109.5(3) .
C21 N8 C20 122.4(3) .
C22 N8 C20 128.1(3) .
C21 N9 C23 109.4(3) .
C21 N9 C24 123.9(3) .
C23 N9 C24 126.7(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O2 1.440(2) .
S1 O3 1.437(2) .
S1 O1 1.469(2) .
S1 O4 1.574(3) .
S2 O8 1.435(3) .
S2 O6 1.441(2) .
S2 O5 1.482(3) .
S2 O7 1.572(3) .
O1 H1B 0.8200 .
O4 H4A 0.8200 .
O5 H5B 0.8200 .
O7 H7B 0.8200 .
C1 N1 1.327(4) .
C1 N2 1.340(4) .
C1 H1A 0.9300 .
C2 C3 1.352(5) .
C2 N1 1.375(4) .
C2 H2A 0.9300 .
C3 N2 1.393(4) .
C3 H3A 0.9300 .
C4 N3 1.328(4) .
C4 C5 1.372(5) .
C4 N2 1.437(4) .
C5 C6 1.406(4) .
C5 H5A 0.9300 .
C6 C7 1.373(5) .
C6 H6A 0.9300 .
C7 C8 1.413(4) .
C7 H7A 0.9300 .
C8 N3 1.338(4) .
C8 N4 1.384(4) .
C9 N4 1.466(4) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 N5 1.336(4) .
C10 C11 1.388(4) .
C10 N4 1.428(4) .
C11 C12 1.386(5) .
C11 H11A 0.9300 .
C12 C13 1.379(5) .
C12 H12A 0.9300 .
C13 C14 1.394(5) .
C13 H13A 0.9300 .
C14 N5 1.334(4) .
C14 N6 1.422(4) .
C15 N6 1.468(4) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 N7 1.345(4) .
C16 N6 1.383(5) .
C16 C17 1.408(5) .
C17 C18 1.378(5) .
C17 H17A 0.9300 .
C18 C19 1.392(5) .
C18 H18A 0.9300 .
C19 C20 1.378(5) .
C19 H19A 0.9300 .
C20 N7 1.316(5) .
C20 N8 1.442(4) .
C21 N8 1.338(5) .
C21 N9 1.332(4) .
C21 H21A 0.9300 .
C22 C23 1.369(5) .
C22 N8 1.382(5) .
C22 H22A 0.9300 .
C23 N9 1.383(5) .
C23 H23A 0.9300 .
C24 N9 1.486(4) .
C24 C25 1.508(4) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C30 1.393(5) .
C25 C26 1.396(5) .
C26 C27 1.388(5) .
C26 H26A 0.9300 .
C27 C28 1.390(5) .
C27 H27A 0.9300 .
C28 C29 1.393(4) .
C28 C31 1.511(4) .
C29 C30 1.400(5) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 N1 1.482(4) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 N10 1.181(16) .
C32 C33 1.413(13) .
C33 C32 1.413(13) 2_776
C34 N11 1.19(2) .
C34 C35 1.414(19) .
C34A N11A 1.139(12) .
C34A C35 1.349(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_4
N1 C2 C3 N2 0.3(4) .
N3 C4 C5 C6 1.5(5) .
N2 C4 C5 C6 -177.8(3) .
C4 C5 C6 C7 -0.3(5) .
C5 C6 C7 C8 -2.0(5) .
C6 C7 C8 N3 3.4(5) .
C6 C7 C8 N4 -175.7(3) .
N5 C10 C11 C12 -0.2(5) .
N4 C10 C11 C12 179.2(3) .
C10 C11 C12 C13 -1.5(5) .
C11 C12 C13 C14 2.2(5) .
C12 C13 C14 N5 -1.4(5) .
C12 C13 C14 N6 -179.7(3) .
N7 C16 C17 C18 -1.8(5) .
N6 C16 C17 C18 175.2(3) .
C16 C17 C18 C19 0.8(6) .
C17 C18 C19 C20 1.0(5) .
C18 C19 C20 N7 -2.2(6) .
C18 C19 C20 N8 178.2(3) .
N8 C22 C23 N9 1.1(4) .
N9 C24 C25 C30 90.9(4) .
N9 C24 C25 C26 -90.4(4) .
C30 C25 C26 C27 -0.5(5) .
C24 C25 C26 C27 -179.2(3) .
C25 C26 C27 C28 0.1(5) .
C26 C27 C28 C29 0.0(5) .
C26 C27 C28 C31 178.8(3) .
C27 C28 C29 C30 0.3(5) .
C31 C28 C29 C30 -178.5(3) .
C26 C25 C30 C29 0.8(5) .
C24 C25 C30 C29 179.6(3) .
C28 C29 C30 C25 -0.7(5) .
C27 C28 C31 N1 88.0(4) .
C29 C28 C31 N1 -93.2(4) .
N10 C32 C33 C32 1(100) 2_776
N11A C34A C35 C34 -1(20) .
N11 C34 C35 C34A -127(14) .
N2 C1 N1 C2 0.8(4) .
N2 C1 N1 C31 177.3(3) .
C3 C2 N1 C1 -0.7(4) .
C3 C2 N1 C31 -177.1(3) .
C28 C31 N1 C1 64.5(4) .
C28 C31 N1 C2 -119.7(3) .
N1 C1 N2 C3 -0.6(4) .
N1 C1 N2 C4 -180.0(3) .
C2 C3 N2 C1 0.2(4) .
C2 C3 N2 C4 179.5(3) .
N3 C4 N2 C1 -9.2(5) .
C5 C4 N2 C1 170.2(3) .
N3 C4 N2 C3 171.5(3) .
C5 C4 N2 C3 -9.1(5) .
C5 C4 N3 C8 -0.2(5) .
N2 C4 N3 C8 179.1(3) .
N4 C8 N3 C4 176.8(3) .
C7 C8 N3 C4 -2.3(5) .
N3 C8 N4 C10 -22.2(5) .
C7 C8 N4 C10 156.9(3) .
N3 C8 N4 C9 -177.3(3) .
C7 C8 N4 C9 1.8(5) .
N5 C10 N4 C8 -118.8(3) .
C11 C10 N4 C8 61.8(5) .
N5 C10 N4 C9 36.7(4) .
C11 C10 N4 C9 -142.7(3) .
C13 C14 N5 C10 -0.1(5) .
N6 C14 N5 C10 178.2(3) .
C11 C10 N5 C14 1.0(5) .
N4 C10 N5 C14 -178.5(3) .
N7 C16 N6 C14 0.7(5) .
C17 C16 N6 C14 -176.5(3) .
N7 C16 N6 C15 163.2(4) .
C17 C16 N6 C15 -14.0(5) .
N5 C14 N6 C16 132.9(3) .
C13 C14 N6 C16 -48.7(5) .
N5 C14 N6 C15 -29.5(5) .
C13 C14 N6 C15 148.9(4) .
C19 C20 N7 C16 1.2(6) .
N8 C20 N7 C16 -179.1(3) .
N6 C16 N7 C20 -176.2(3) .
C17 C16 N7 C20 0.9(5) .
N9 C21 N8 C22 0.2(4) .
N9 C21 N8 C20 -179.1(3) .
C23 C22 N8 C21 -0.8(4) .
C23 C22 N8 C20 178.5(3) .
N7 C20 N8 C21 37.1(5) .
C19 C20 N8 C21 -143.2(4) .
N7 C20 N8 C22 -142.2(4) .
C19 C20 N8 C22 37.6(5) .
N8 C21 N9 C23 0.5(4) .
N8 C21 N9 C24 179.5(3) .
C22 C23 N9 C21 -1.0(4) .
C22 C23 N9 C24 -180.0(3) .
C25 C24 N9 C21 -75.6(4) .
C25 C24 N9 C23 103.3(4) .
