#------------------------------------------------------------------------------
#$Date: 2017-09-07 09:15:43 +0300 (Thu, 07 Sep 2017) $
#$Revision: 200298 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/27/4032718.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_4032718
loop_
_publ_author_name
'Beaudoin, Daniel'
'Blair-Pereira, Joao-Nicolas'
'Langis-Barsetti, Sophie'
'Maris, Thierry'
'Wuest, James D.'
_publ_section_title
;
 Predictably Ordered Open Hydrogen-Bonded Networks Built from
 Indeno[1,2-b]fluorenes.
;
_journal_issue                   16
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              8536
_journal_page_last               8547
_journal_paper_doi               10.1021/acs.joc.7b01333
_journal_volume                  82
_journal_year                    2017
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C56 H38 N20, 8(C2 H6 O S), 2(C H Cl3)'
_chemical_formula_sum            'C74 H88 Cl6 N20 O8 S8'
_chemical_formula_weight         1854.82
_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                98.184(4)
_cell_angle_beta                 90.730(2)
_cell_angle_gamma                101.655(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1916(5)
_cell_length_b                   14.7394(10)
_cell_length_c                   22.3861(13)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.27
_cell_measurement_theta_min      3.10
_cell_volume                     2617.8(3)
_computing_cell_refinement       'SAINT V8.27B(Bruker AXS, 2012)'
_computing_data_collection       'APEX2  (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.27B(Bruker AXS, 2012)'
_computing_molecular_graphics    'SHELXTL  (Bruker AXS, 2003)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            77870
_diffrn_reflns_theta_full        70.49
_diffrn_reflns_theta_max         70.49
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    3.430
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2012)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
Attempts to  model disordered solvent molecules
were unsuccessful. PLATON/SQUEEZE  was used to correct
the data for the presence of the disordered solvent.
A potential solvent volume of 541.9 Å³, 
20.7 % of the total unit-cell volume, was found.
231 electrons per unit cell worth of scattering were located
in the void. The reported structure is based on the 
PLATON/SQUEEZE corrected data. The actual solvent content is
unknown, so several quantities calculated like empirical formula, density, 
absorption coefficient, F(000) etc. may be incorrect.

Ref:  Sluis, P. van der & Spek, A.L. (1990). Acta Cryst. A46, 194-201.
;
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     567
_refine_ls_number_reflns         9836
_refine_ls_number_restraints     348
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1619P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                8067
_reflns_number_total             9836
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo7b01333_si_003.cif
_cod_data_source_block           jw1768
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_sg_symbol_H-M      P-1
_cod_database_code               4032718
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
N1 N 0.3794(2) 0.47404(10) 0.78383(7) 0.0405(3) Uani 1 1 d U . .
N2 N 0.1870(2) 0.37309(10) 0.71129(8) 0.0467(4) Uani 1 1 d U . .
N3 N 0.1825(2) 0.53516(10) 0.73013(8) 0.0430(4) Uani 1 1 d U . .
N4 N 0.3746(2) 0.31603(11) 0.76302(9) 0.0559(5) Uani 1 1 d U . .
H4A H 0.3311 0.2598 0.7437 0.067 Uiso 1 1 calc R . .
H4B H 0.4582 0.3236 0.7896 0.067 Uiso 1 1 calc R . .
N5 N 0.0026(2) 0.43552(12) 0.65976(11) 0.0620(5) Uani 1 1 d U . .
H5A H -0.0406 0.4832 0.6527 0.074 Uiso 1 1 calc R . .
H5B H -0.0366 0.3793 0.6397 0.074 Uiso 1 1 calc R . .
N6 N 0.2220(2) 0.96027(11) 0.62634(7) 0.0411(4) Uani 1 1 d U . .
N7 N 0.1003(2) 1.06020(11) 0.57329(7) 0.0455(4) Uani 1 1 d U . .
N8 N 0.21949(19) 1.11509(9) 0.67418(6) 0.0349(3) Uani 1 1 d U . .
N9 N 0.1165(3) 0.91386(14) 0.52871(8) 0.0664(6) Uani 1 1 d U . .
H9A H 0.0703 0.9246 0.4954 0.080 Uiso 1 1 calc R . .
H9B H 0.1445 0.8596 0.5300 0.080 Uiso 1 1 calc R . .
N10 N 0.1030(3) 1.20898(11) 0.61953(8) 0.0543(5) Uani 1 1 d U . .
H10A H 0.0548 1.2196 0.5866 0.065 Uiso 1 1 calc R . .
H10B H 0.1271 1.2535 0.6509 0.065 Uiso 1 1 calc R . .
C1 C 0.35985(18) 0.94308(10) 0.96426(6) 0.0249(3) Uani 1 1 d U . .
H1 H 0.2666 0.9059 0.9406 0.030 Uiso 1 1 calc R . .
C2 C 0.51841(17) 0.96106(10) 0.94111(6) 0.0226(3) Uani 1 1 d U . .
C3 C 0.65515(17) 1.01728(10) 0.97571(6) 0.0242(3) Uani 1 1 d U . .
C4 C 0.80254(18) 1.02155(10) 0.93856(7) 0.0260(3) Uani 1 1 d U . .
C5 C 0.96916(19) 1.06908(11) 0.95143(8) 0.0315(3) Uani 1 1 d U . .
H5 H 1.0019 1.1079 0.9890 0.038 Uiso 1 1 calc R . .
C6 C 1.0834(2) 1.05748(12) 0.90767(8) 0.0358(4) Uani 1 1 d U . .
H6 H 1.1965 1.0889 0.9155 0.043 Uiso 1 1 calc R . .
C7 C 1.0371(2) 1.00088(13) 0.85232(8) 0.0377(4) Uani 1 1 d U . .
H7 H 1.1188 0.9935 0.8233 0.045 Uiso 1 1 calc R . .
C8 C 0.8717(2) 0.95506(12) 0.83919(8) 0.0347(4) Uani 1 1 d U . .
H8 H 0.8390 0.9171 0.8013 0.042 Uiso 1 1 calc R . .
C9 C 0.75611(18) 0.96637(10) 0.88283(7) 0.0266(3) Uani 1 1 d U . .
C10 C 0.56858(18) 0.92751(10) 0.87764(6) 0.0246(3) Uani 1 1 d U . .
C11 C 0.51349(19) 0.82244(10) 0.85629(7) 0.0274(3) Uani 1 1 d U . .
C12 C 0.5511(2) 0.74832(11) 0.88245(7) 0.0333(3) Uani 1 1 d U . .
H12 H 0.6200 0.7595 0.9183 0.040 Uiso 1 1 calc R . .
C13 C 0.4839(2) 0.65653(11) 0.85420(8) 0.0360(4) Uani 1 1 d U . .
H13 H 0.5081 0.6050 0.8712 0.043 Uiso 1 1 calc R . .
C14 C 0.3815(2) 0.63974(11) 0.80120(8) 0.0330(3) Uani 1 1 d U . .
C15 C 0.3475(2) 0.71565(10) 0.77550(7) 0.0313(3) Uani 1 1 d U . .
H15 H 0.2801 0.7053 0.7394 0.038 Uiso 1 1 calc R . .
C16 C 0.41331(19) 0.80564(10) 0.80336(7) 0.0270(3) Uani 1 1 d U . .
C17 C 0.3108(2) 0.54214(11) 0.77072(8) 0.0348(4) Uani 1 1 d U . .
C18 C 0.3134(2) 0.39029(12) 0.75198(9) 0.0418(4) Uani 1 1 d U . .
C19 C 0.1265(3) 0.44845(13) 0.70062(10) 0.0469(4) Uani 1 1 d U . .
C20 C 0.48753(17) 0.96770(10) 0.82881(7) 0.0245(3) Uani 1 1 d U . .
C21 C 0.39933(18) 0.89653(10) 0.78587(6) 0.0251(3) Uani 1 1 d U . .
C22 C 0.32040(19) 0.91564(10) 0.73472(7) 0.0284(3) Uani 1 1 d U . .
H22 H 0.2608 0.8665 0.7056 0.034 Uiso 1 1 calc R . .
C23 C 0.33193(19) 1.00913(11) 0.72779(7) 0.0281(3) Uani 1 1 d U . .
C24 C 0.41662(19) 1.08066(10) 0.77138(7) 0.0297(3) Uani 1 1 d U . .
H24 H 0.4198 1.1441 0.7668 0.036 Uiso 1 1 calc R . .
C25 C 0.49696(19) 1.06034(10) 0.82176(7) 0.0278(3) Uani 1 1 d U . .
H25 H 0.5572 1.1094 0.8508 0.033 Uiso 1 1 calc R . .
C26 C 0.2515(2) 1.03010(11) 0.67251(7) 0.0305(3) Uani 1 1 d U . .
C27 C 0.1389(2) 1.12655(12) 0.62194(8) 0.0399(4) Uani 1 1 d U . .
C28 C 0.1440(3) 0.97936(14) 0.57682(8) 0.0462(4) Uani 1 1 d U . .
Cl1 Cl 0.25110(14) 1.04125(9) 0.32489(4) 0.1110(3) Uani 1 1 d . . .
Cl2 Cl 0.3243(3) 1.10287(11) 0.45226(6) 0.1524(6) Uani 1 1 d U . .
Cl31 Cl 0.4534(3) 1.22729(14) 0.36941(12) 0.1910(8) Uani 1 1 d . . .
C29 C 0.3986(8) 1.1036(4) 0.3829(2) 0.1298(16) Uani 1 1 d U . .
H29 H 0.5010 1.0762 0.3807 0.156 Uiso 1 1 calc R . .
S1 S 0.85724(7) 0.30271(4) 0.80089(3) 0.05629(19) Uani 1 1 d U . .
O1 O 0.68531(19) 0.29362(12) 0.82365(7) 0.0573(4) Uani 1 1 d U . .
C30 C 0.9847(6) 0.2963(4) 0.8658(2) 0.1157(14) Uani 1 1 d . . .
H30A H 1.0721 0.3532 0.8742 0.174 Uiso 1 1 calc R . .
H30B H 1.0362 0.2415 0.8577 0.174 Uiso 1 1 calc R . .
H30C H 0.9150 0.2906 0.9009 0.174 Uiso 1 1 calc R . .
C31 C 0.8782(5) 0.1914(3) 0.7660(2) 0.1044(12) Uani 1 1 d . . .
H31A H 0.8361 0.1448 0.7922 0.157 Uiso 1 1 calc R . .
H31B H 0.9961 0.1918 0.7588 0.157 Uiso 1 1 calc R . .
H31C H 0.8139 0.1754 0.7273 0.157 Uiso 1 1 calc R . .
S2 S 0.62426(12) 0.71045(7) 1.06295(4) 0.0645(2) Uani 0.75 1 d PU A 1
O2 O 0.7420(4) 0.7150(3) 1.01129(15) 0.0886(8) Uani 0.75 1 d PU A 1
C32 C 0.5266(6) 0.5916(3) 1.07312(19) 0.1036(12) Uani 1 1 d U A 1
H32A H 0.4687 0.5584 1.0353 0.155 Uiso 1 1 calc R A 1
H32B H 0.4461 0.5937 1.1050 0.155 Uiso 1 1 calc R A 1
H32C H 0.6123 0.5588 1.0845 0.155 Uiso 1 1 calc R A 1
C33 C 0.4416(6) 0.7469(4) 1.0390(2) 0.0612(10) Uani 0.75 1 d PU A 1
H33A H 0.4695 0.8137 1.0354 0.092 Uiso 1 1 calc R A 1
H33B H 0.3558 0.7363 1.0688 0.092 Uiso 1 1 calc R A 1
H33C H 0.3994 0.7107 0.9998 0.092 Uiso 1 1 calc R A 1
S2B S 0.5512(6) 0.6384(3) 1.02301(18) 0.0976(10) Uani 0.25 1 d PU B 2
O2B O 0.6976(13) 0.6498(9) 0.9989(4) 0.083(2) Uani 0.25 1 d PU B 2
C32B C 0.516(2) 0.7479(11) 1.0506(8) 0.071(4) Uani 0.25 1 d PU B 2
S4 S -0.29059(14) 0.59817(8) 0.70628(6) 0.0826(3) Uani 0.75 1 d PU C 1
O4 O -0.2060(4) 0.56840(19) 0.64825(13) 0.1008(7) Uani 1 1 d U C 1
C34 C -0.2378(6) 0.5339(4) 0.7605(3) 0.1235(15) Uani 1 1 d . C 1
H34A H -0.3389 0.4936 0.7723 0.185 Uiso 1 1 calc R C 1
H34B H -0.1841 0.5768 0.7959 0.185 Uiso 1 1 calc R C 1
H34C H -0.1607 0.4950 0.7436 0.185 Uiso 1 1 calc R C 1
C35 C -0.1549(7) 0.7097(4) 0.7391(2) 0.1248(15) Uani 1 1 d . C 1
H35A H -0.0714 0.6978 0.7670 0.187 Uiso 1 1 calc R C 1
H35B H -0.2224 0.7504 0.7609 0.187 Uiso 1 1 calc R C 1
H35C H -0.0987 0.7405 0.7067 0.187 Uiso 1 1 calc R C 1
S4B S -0.2097(7) 0.6586(4) 0.6552(3) 0.1236(14) Uani 0.25 1 d PU D 2
S5 S 0.0263(3) 0.64844(13) 0.51228(9) 0.1687(7) Uani 1 1 d U E 1
O5 O 0.0822(6) 0.7171(3) 0.4723(2) 0.1561(15) Uani 1 1 d U E 1
C36 C 0.1360(14) 0.7034(7) 0.5899(4) 0.218(4) Uani 1 1 d . E 1
H36A H 0.2561 0.7055 0.5877 0.327 Uiso 1 1 calc R E 1
H36B H 0.0906 0.6654 0.6208 0.327 Uiso 1 1 calc R E 1
H36C H 0.1169 0.7671 0.6007 0.327 Uiso 1 1 calc R E 1
C37 C -0.1816(19) 0.6441(10) 0.5083(6) 0.271(5) Uani 1 1 d U E 1
H37A H -0.2068 0.6991 0.5336 0.407 Uiso 1 1 calc R E 1
H37B H -0.2406 0.5871 0.5227 0.407 Uiso 1 1 calc R E 1
H37C H -0.2178 0.6435 0.4663 0.407 Uiso 1 1 calc R E 1
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'
Cl Cl 0.3639 0.7018 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C17 N1 C18 . . 113.99(16) y
C18 N2 C19 . . 115.75(16) y
C19 N3 C17 . . 114.08(15) y
C18 N4 H4A . . 120.0 ?
C18 N4 H4B . . 120.0 ?
H4A N4 H4B . . 120.0 ?
C19 N5 H5A . . 120.0 ?
C19 N5 H5B . . 120.0 ?
H5A N5 H5B . . 120.0 ?
C26 N6 C28 . . 114.66(15) y
C28 N7 C27 . . 116.45(15) y
C26 N8 C27 . . 113.14(14) y
C28 N9 H9A . . 120.0 ?
C28 N9 H9B . . 120.0 ?
H9A N9 H9B . . 120.0 ?
C27 N10 H10A . . 120.0 ?
C27 N10 H10B . . 120.0 ?
H10A N10 H10B . . 120.0 ?
C2 C1 C3 . 2_677 116.67(13) y
C2 C1 H1 . . 121.7 ?
C3 C1 H1 2_677 . 121.7 ?
C1 C2 C3 . . 121.57(13) y
C1 C2 C10 . . 127.34(13) y
C3 C2 C10 . . 111.07(12) y
C2 C3 C1 . 2_677 121.75(14) y
C2 C3 C4 . . 107.96(12) y
C1 C3 C4 2_677 . 130.26(13) y
C9 C4 C5 . . 120.32(14) y
C9 C4 C3 . . 108.82(13) y
C5 C4 C3 . . 130.85(14) y
C6 C5 C4 . . 117.88(15) y
C6 C5 H5 . . 121.1 ?
C4 C5 H5 . . 121.1 ?
C5 C6 C7 . . 121.64(16) y
C5 C6 H6 . . 119.2 ?
C7 C6 H6 . . 119.2 ?
C6 C7 C8 . . 120.50(16) y
C6 C7 H7 . . 119.8 ?
C8 C7 H7 . . 119.8 ?
C9 C8 C7 . . 118.24(16) y
C9 C8 H8 . . 120.9 ?
C7 C8 H8 . . 120.9 ?
C8 C9 C4 . . 121.41(14) y
C8 C9 C10 . . 127.58(14) y
C4 C9 C10 . . 110.96(13) y
C20 C10 C9 . . 110.54(11) y
C20 C10 C2 . . 113.04(12) y
C9 C10 C2 . . 100.91(11) y
C20 C10 C11 . . 101.43(11) y
C9 C10 C11 . . 116.23(12) y
C2 C10 C11 . . 115.15(12) y
C12 C11 C16 . . 120.73(14) y
C12 C11 C10 . . 128.64(14) y
C16 C11 C10 . . 110.63(12) y
C11 C12 C13 . . 118.02(15) y
C11 C12 H12 . . 121.0 ?
C13 C12 H12 . . 121.0 ?
C14 C13 C12 . . 121.15(15) y
C14 C13 H13 . . 119.4 ?
C12 C13 H13 . . 119.4 ?
C15 C14 C13 . . 119.57(15) y
C15 C14 C17 . . 119.11(15) y
C13 C14 C17 . . 121.31(14) y
C16 C15 C14 . . 119.17(15) y
C16 C15 H15 . . 120.4 ?
C14 C15 H15 . . 120.4 ?
C15 C16 C11 . . 121.35(14) y
C15 C16 C21 . . 130.25(14) y
C11 C16 C21 . . 108.39(12) y
N1 C17 N3 . . 126.96(15) y
N1 C17 C14 . . 118.42(15) y
N3 C17 C14 . . 114.59(14) y
N2 C18 N1 . . 125.50(16) y
N2 C18 N4 . . 116.36(16) y
N1 C18 N4 . . 118.09(17) y
N5 C19 N3 . . 118.08(17) y
N5 C19 N2 . . 118.24(17) y
N3 C19 N2 . . 123.66(17) y
C25 C20 C21 . . 119.85(13) y
C25 C20 C10 . . 129.20(13) y
C21 C20 C10 . . 110.90(12) y
C20 C21 C22 . . 121.82(13) y
C20 C21 C16 . . 108.64(12) y
C22 C21 C16 . . 129.49(13) y
C23 C22 C21 . . 117.87(13) y
C23 C22 H22 . . 121.1 ?
C21 C22 H22 . . 121.1 ?
C24 C23 C22 . . 120.54(14) y
C24 C23 C26 . . 121.26(14) y
C22 C23 C26 . . 118.20(13) y
C23 C24 C25 . . 120.83(14) y
C23 C24 H24 . . 119.6 ?
C25 C24 H24 . . 119.6 ?
C20 C25 C24 . . 119.06(13) y
C20 C25 H25 . . 120.5 ?
C24 C25 H25 . . 120.5 ?
N8 C26 N6 . . 127.32(14) y
N8 C26 C23 . . 117.42(13) y
N6 C26 C23 . . 115.26(13) y
N10 C27 N7 . . 118.41(16) y
N10 C27 N8 . . 117.27(15) y
N7 C27 N8 . . 124.28(15) y
N7 C28 N9 . . 118.41(17) y
N7 C28 N6 . . 124.07(17) y
N9 C28 N6 . . 117.47(17) y
CL2 C29 CL1 . . 113.2(4) y
CL2 C29 CL31 . . 107.8(3) y
CL1 C29 CL31 . . 107.6(3) y
CL2 C29 H29 . . 109.4 ?
CL1 C29 H29 . . 109.4 ?
CL31 C29 H29 . . 109.4 ?
O1 S1 C31 . . 107.63(14) y
O1 S1 C30 . . 104.24(18) y
C31 S1 C30 . . 92.1(2) y
S1 C30 H30A . . 109.5 ?
S1 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
S1 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
S1 C31 H31A . . 109.5 ?
S1 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
S1 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
O2 S2 C33 . . 107.1(2) y
O2 S2 C32 . . 113.6(2) y
C33 S2 C32 . . 98.1(2) y
O2B S2B C32B . . 107.8(8) y
O4 S4 C34 . . 107.29(19) y
O4 S4 C35 . . 103.9(2) y
C34 S4 C35 . . 95.8(3) y
O5 S5 C37 . . 100.0(5) y
O5 S5 C36 . . 105.0(3) y
C37 S5 C36 . . 114.9(6) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C17 . 1.310(2) y
N1 C18 . 1.340(2) y
N2 C18 . 1.330(2) y
N2 C19 . 1.353(2) y
N3 C19 . 1.340(3) y
N3 C17 . 1.359(2) y
N4 C18 . 1.344(2) y
N4 H4a . 0.8800 ?
N4 H4b . 0.8800 ?
N5 C19 . 1.324(3) y
N5 H5a . 0.8800 ?
N5 H5b . 0.8800 ?
N6 C26 . 1.333(2) y
N6 C28 . 1.364(2) y
N7 C28 . 1.324(3) y
N7 C27 . 1.344(2) y
N8 C26 . 1.326(2) y
N8 C27 . 1.383(2) y
N9 C28 . 1.324(3) y
N9 H9a . 0.8800 ?
N9 H9b . 0.8800 ?
N10 C27 . 1.315(2) y
N10 H10a . 0.8800 ?
N10 H10b . 0.8800 ?
C1 C2 . 1.394(2) y
C1 C3 2_677 1.404(2) y
C1 H1 . 0.9500 ?
C2 C3 . 1.401(2) y
C2 C10 . 1.5262(19) y
C3 C1 2_677 1.404(2) y
C3 C4 . 1.471(2) y
C4 C9 . 1.392(2) y
C4 C5 . 1.408(2) y
C5 C6 . 1.380(2) y
C5 H5 . 0.9500 ?
C6 C7 . 1.393(3) y
C6 H6 . 0.9500 ?
C7 C8 . 1.393(3) y
C7 H7 . 0.9500 ?
C8 C9 . 1.385(2) y
C8 H8 . 0.9500 ?
C9 C10 . 1.524(2) y
C10 C20 . 1.5202(19) y
C10 C11 . 1.527(2) y
C11 C12 . 1.395(2) y
C11 C16 . 1.396(2) y
C12 C13 . 1.407(2) y
C12 H12 . 0.9500 ?
C13 C14 . 1.407(2) y
C13 H13 . 0.9500 ?
C14 C15 . 1.402(2) y
C14 C17 . 1.498(2) y
C15 C16 . 1.380(2) y
C15 H15 . 0.9500 ?
C16 C21 . 1.474(2) y
C20 C25 . 1.384(2) y
C20 C21 . 1.391(2) y
C21 C22 . 1.398(2) y
C22 C23 . 1.393(2) y
C22 H22 . 0.9500 ?
C23 C24 . 1.393(2) y
C23 C26 . 1.494(2) y
C24 C25 . 1.397(2) y
C24 H24 . 0.9500 ?
C25 H25 . 0.9500 ?
Cl1 C29 . 1.778(7) y
Cl2 C29 . 1.676(5) y
Cl31 C29 . 1.857(6) y
C29 H29 . 1.0000 ?
S1 O1 . 1.4909(16) y
S1 C31 . 1.757(4) y
S1 C30 . 1.804(4) y
C30 H30a . 0.9800 ?
C30 H30b . 0.9800 ?
C30 H30c . 0.9800 ?
C31 H31a . 0.9800 ?
C31 H31b . 0.9800 ?
C31 H31c . 0.9800 ?
S2 O2 . 1.516(3) y
S2 C33 . 1.789(5) y
S2 C32 . 1.819(4) y
C32 H32a . 0.9800 ?
C32 H32b . 0.9800 ?
C32 H32c . 0.9800 ?
C33 H33a . 0.9800 ?
C33 H33b . 0.9800 ?
C33 H33c . 0.9800 ?
S2b O2b . 1.311(11) y
S2b C32b . 1.725(16) y
S4 O4 . 1.531(3) y
S4 C34 . 1.742(5) y
S4 C35 . 1.837(6) y
C34 H34a . 0.9800 ?
C34 H34b . 0.9800 ?
C34 H34c . 0.9800 ?
C35 H35a . 0.9800 ?
C35 H35b . 0.9800 ?
C35 H35c . 0.9800 ?
S5 O5 . 1.454(5) y
S5 C37 . 1.692(14) y
S5 C36 . 1.937(10) y
C36 H36a . 0.9800 ?
C36 H36b . 0.9800 ?
C36 H36c . 0.9800 ?
C37 H37a . 0.9800 ?
C37 H37b . 0.9800 ?
C37 H37c . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4A N8 0.88 2.46 3.329(2) 170.3 1_545 y
N4 H4B O1 0.88 2.15 2.968(2) 154 . y
N5 H5A O4 0.88 2.04 2.882(3) 161.1 . y
N9 H9A N7 0.88 2.13 2.989(2) 165 2_576 y
N9 H9B O5 0.88 2.26 2.951(4) 134.9 . y
N10 H10A O5 0.88 2.15 2.991(4) 160.7 2_576 y
N10 H10B N2 0.88 2.03 2.902(2) 169.1 1_565 y
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.500 0.000 234.0 111.2
2 0.500 0.500 0.500 306.9 119.5
