#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:48:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180016 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/10/7031042.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_7031042
loop_
_publ_author_name
'Rahanyan, Nelli'
'Duttwyler, Simon'
'Linden, Anthony'
'Baldridge, Kim K.'
'Siegel, Jay S.'
_publ_section_title
;
 Cu(i) and Ag(i) complexes of 7,10-bis-N-heterocycle-diazafluoranthenes:
 programmed molecular grids?
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11027
_journal_page_last               11038
_journal_paper_doi               10.1039/c4dt01460j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C28 H26 N4 S2, 0.33(C5 H12), 0.67(C2 H3 N)'
_chemical_formula_sum            'C31 H32 N4.67 S2'
_chemical_formula_weight         534.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           113
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      113
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             10-03-31
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   16.67987(11)
_cell_length_b                   16.67987(11)
_cell_length_c                   15.01274(17)
_cell_measurement_reflns_used    26680
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      29.5301
_cell_measurement_theta_min      3.2104
_cell_volume                     4176.82(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova dual radiation diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            72287
_diffrn_reflns_theta_full        29.60
_diffrn_reflns_theta_max         29.60
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_platon_squeeze_details
; Two voids per unit cell, estimate each void has 
one pentane + 2 MeCN --> 65 e per void.
;
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
'Flack & Bernardinelli (2000), ? Friedel pairs'
_refine_ls_abs_structure_Flack   0.31(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5846
_refine_ls_number_restraints     343
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1457P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                3959
_reflns_number_total             5846
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01460j1.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7031040--7031051.cif.'
_cod_original_sg_symbol_H-M      'P -4 21 m  '
_cod_database_code               7031042
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-y, x, -z'
'y+1/2, x+1/2, z'
'y, -x, -z'
'-y+1/2, -x+1/2, 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
S11 S 0.35796(5) 0.85796(5) 1.16399(9) 0.0581(3) Uani 1 2 d S . .
N1 N 0.47184(15) 0.97184(15) 1.1139(2) 0.0405(7) Uani 1 2 d SU . .
N14 N 0.34095(16) 0.84095(16) 0.9946(3) 0.0508(8) Uani 1 2 d SU . .
C2 C 0.44207(16) 0.94207(16) 1.0369(3) 0.0391(8) Uani 1 2 d SU . .
C3 C 0.46952(19) 0.96952(19) 0.9554(3) 0.0407(8) Uani 1 2 d SU . .
C4 C 0.44964(19) 0.94964(19) 0.8603(3) 0.0478(9) Uani 1 2 d SU . .
C5 C 0.3992(2) 0.8992(2) 0.8184(3) 0.0590(10) Uani 1 2 d SU A .
H5 H 0.3654 0.8654 0.8528 0.071 Uiso 1 2 calc SR . .
C6 C 0.3954(3) 0.8954(3) 0.7228(4) 0.0757(13) Uani 1 2 d SDU . .
C7 C 0.4446(3) 0.9446(3) 0.6750(4) 0.0815(14) Uani 1 2 d SU A .
H7 H 0.4421 0.9421 0.6119 0.098 Uiso 1 2 calc SR . .
C8 C 0.5000 1.0000 0.7153(5) 0.0695(15) Uani 1 4 d SU . .
C9 C 0.5000 1.0000 0.8074(4) 0.0566(13) Uani 1 4 d SU . .
C10 C 0.38213(18) 0.88213(18) 1.0553(3) 0.0435(9) Uani 1 2 d SU . .
C12 C 0.2894(2) 0.7894(2) 1.1270(4) 0.0584(11) Uani 1 2 d SU . .
H12 H 0.2569 0.7569 1.1643 0.070 Uiso 1 2 calc SR . .
C13 C 0.2881(2) 0.7881(2) 1.0409(4) 0.0573(10) Uani 1 2 d SU . .
H13 H 0.2531 0.7531 1.0095 0.069 Uiso 1 2 calc SR . .
C15A C 0.3345(3) 0.8345(3) 0.6834(6) 0.098(2) Uani 0.670(10) 2 d SPDU A 1
C16A C 0.3341(6) 0.8341(6) 0.5823(6) 0.106(3) Uani 0.670(10) 2 d SPDU A 1
H161 H 0.2804 0.8202 0.5609 0.159 Uiso 0.335(5) 1 calc PR A 1
H162 H 0.3728 0.7945 0.5606 0.159 Uiso 0.335(5) 1 calc PR A 1
H163 H 0.3488 0.8874 0.5603 0.159 Uiso 0.335(5) 1 calc PR A 1
C17A C 0.3537(6) 0.7480(4) 0.7057(6) 0.099(2) Uani 0.670(10) 1 d PDU A 1
H171 H 0.3388 0.7371 0.7677 0.149 Uiso 0.670(10) 1 calc PR A 1
H172 H 0.4112 0.7385 0.6978 0.149 Uiso 0.670(10) 1 calc PR A 1
H173 H 0.3234 0.7124 0.6661 0.149 Uiso 0.670(10) 1 calc PR A 1
C15B C 0.3490(7) 0.8490(7) 0.6487(10) 0.104(3) Uani 0.330(10) 2 d SPDU A 2
C16B C 0.3696(12) 0.8696(12) 0.5519(12) 0.106(3) Uani 0.330(10) 2 d SPDU A 2
H164 H 0.4240 0.8917 0.5491 0.159 Uiso 0.165(5) 1 calc PR A 2
H165 H 0.3314 0.9093 0.5294 0.159 Uiso 0.165(5) 1 calc PR A 2
H166 H 0.3667 0.8210 0.5155 0.159 Uiso 0.165(5) 1 calc PR A 2
C17B C 0.3905(11) 0.7671(7) 0.6570(11) 0.103(3) Uani 0.330(10) 1 d PDU A 2
H174 H 0.3561 0.7255 0.6312 0.155 Uiso 0.330(10) 1 calc PR A 2
H175 H 0.4002 0.7551 0.7200 0.155 Uiso 0.330(10) 1 calc PR A 2
H176 H 0.4417 0.7684 0.6250 0.155 Uiso 0.330(10) 1 calc PR A 2
S31 S 0.21449(6) 0.00155(7) -0.12707(7) 0.0683(3) Uani 1 1 d . . .
N21 N 0.32906(13) 0.11533(14) -0.07744(16) 0.0393(5) Uani 1 1 d U . .
N34 N 0.19511(16) -0.01369(15) 0.0392(2) 0.0550(7) Uani 1 1 d U . .
C22 C 0.29957(15) 0.08570(15) -0.00085(18) 0.0347(5) Uani 1 1 d U . .
C23 C 0.32693(15) 0.11333(15) 0.08222(19) 0.0346(5) Uani 1 1 d U . .
C24 C 0.30482(17) 0.09536(18) 0.1756(2) 0.0425(6) Uani 1 1 d U . .
C25 C 0.2521(2) 0.0448(2) 0.2185(2) 0.0559(8) Uani 1 1 d U B .
H25 H 0.2194 0.0088 0.1855 0.067 Uiso 1 1 calc R . .
C26 C 0.2473(3) 0.0473(3) 0.3140(3) 0.0713(10) Uani 1 1 d DU . .
C27 C 0.2957(3) 0.0966(3) 0.3624(3) 0.0772(11) Uani 1 1 d U B .
H27 H 0.2926 0.0959 0.4255 0.093 Uiso 1 1 calc R . .
C28 C 0.3510(2) 0.1490(2) 0.3196(3) 0.0654(12) Uani 1 2 d SU . .
C29 C 0.35409(16) 0.14591(16) 0.2273(3) 0.0477(9) Uani 1 2 d SU B .
C30 C 0.23681(18) 0.02512(16) -0.0165(2) 0.0444(7) Uani 1 1 d U . .
C32 C 0.1435(2) -0.0638(2) -0.0888(4) 0.0731(11) Uani 1 1 d U . .
H32 H 0.1098 -0.0956 -0.1256 0.088 Uiso 1 1 calc R . .
C33 C 0.1420(2) -0.0639(2) -0.0013(4) 0.0661(9) Uani 1 1 d U . .
H33 H 0.1062 -0.0968 0.0316 0.079 Uiso 1 1 calc R . .
C35A C 0.1868(4) -0.0036(4) 0.3678(4) 0.0974(17) Uani 0.544(6) 1 d PDU B 1
C36A C 0.2153(6) -0.0893(5) 0.3543(6) 0.100(2) Uani 0.544(6) 1 d PDU B 1
H361 H 0.2187 -0.1009 0.2904 0.151 Uiso 0.544(6) 1 calc PR B 1
H362 H 0.1773 -0.1264 0.3823 0.151 Uiso 0.544(6) 1 calc PR B 1
H363 H 0.2683 -0.0960 0.3815 0.151 Uiso 0.544(6) 1 calc PR B 1
C37A C 0.1050(4) 0.0081(6) 0.3248(5) 0.1028(18) Uani 0.544(6) 1 d PDU B 1
H371 H 0.0962 0.0653 0.3135 0.154 Uiso 0.544(6) 1 calc PR B 1
H372 H 0.0632 -0.0120 0.3649 0.154 Uiso 0.544(6) 1 calc PR B 1
H373 H 0.1029 -0.0213 0.2684 0.154 Uiso 0.544(6) 1 calc PR B 1
C38A C 0.1890(7) 0.0121(6) 0.4679(5) 0.103(2) Uani 0.544(6) 1 d PDU B 1
H381 H 0.2389 -0.0095 0.4928 0.155 Uiso 0.544(6) 1 calc PR B 1
H382 H 0.1431 -0.0141 0.4963 0.155 Uiso 0.544(6) 1 calc PR B 1
H383 H 0.1866 0.0700 0.4788 0.155 Uiso 0.544(6) 1 calc PR B 1
C35B C 0.1888(4) -0.0182(4) 0.3505(5) 0.0975(17) Uani 0.456(6) 1 d PDU B 2
C36B C 0.2393(6) -0.0826(7) 0.3973(8) 0.102(2) Uani 0.456(6) 1 d PDU B 2
H364 H 0.2848 -0.0973 0.3594 0.153 Uiso 0.456(6) 1 calc PR B 2
H365 H 0.2061 -0.1301 0.4083 0.153 Uiso 0.456(6) 1 calc PR B 2
H366 H 0.2591 -0.0617 0.4541 0.153 Uiso 0.456(6) 1 calc PR B 2
C37B C 0.1327(6) -0.0602(6) 0.2842(5) 0.097(2) Uani 0.456(6) 1 d PDU B 2
H374 H 0.1015 -0.0199 0.2517 0.145 Uiso 0.456(6) 1 calc PR B 2
H375 H 0.0962 -0.0958 0.3166 0.145 Uiso 0.456(6) 1 calc PR B 2
H376 H 0.1646 -0.0916 0.2420 0.145 Uiso 0.456(6) 1 calc PR B 2
C38B C 0.1441(8) 0.0251(6) 0.4255(8) 0.1060(19) Uani 0.456(6) 1 d PDU B 2
H384 H 0.1823 0.0560 0.4613 0.159 Uiso 0.456(6) 1 calc PR B 2
H385 H 0.1172 -0.0144 0.4635 0.159 Uiso 0.456(6) 1 calc PR B 2
H386 H 0.1041 0.0614 0.3999 0.159 Uiso 0.456(6) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 186 0.0033 0.0016
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
H H 192 0.0000 0.0000
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
N N 28 0.0061 0.0033
; International Tables for Crystallography (1992). 
Vol. C, Tables 4.2.6.8 and 6.1.1.4
;
S S 12 0.1246 0.1234
; International Tables for Crystallography (1992). 
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
C12 S11 C10 90.3(2) . .
N1 N1 C2 121.3(2) 3_675 .
C10 N14 C13 107.7(4) . .
N1 C2 C3 120.8(4) . .
N1 C2 C10 110.2(4) . .
C3 C2 C10 129.0(4) . .
C2 C3 C3 117.9(2) . 3_675
C2 C3 C4 133.9(4) . .
C3 C3 C4 108.2(2) 3_675 .
C5 C4 C9 118.4(4) . .
C5 C4 C3 136.0(4) . .
C9 C4 C3 105.6(4) . .
C4 C5 C6 121.4(5) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C7 C6 C5 118.1(5) . .
C7 C6 C15A 125.9(6) . .
C5 C6 C15A 115.9(6) . .
C7 C6 C15B 102.8(9) . .
C5 C6 C15B 139.1(10) . .
C6 C7 C8 123.5(5) . .
C6 C7 H7 118.3 . .
C8 C7 H7 118.3 . .
C9 C8 C7 114.8(3) . .
C7 C8 C7 130.4(7) 3_675 .
C8 C9 C4 123.8(3) . .
C4 C9 C4 112.5(6) . 3_675
N14 C10 C2 125.7(4) . .
N14 C10 S11 113.9(3) . .
C2 C10 S11 120.3(3) . .
C13 C12 S11 110.4(4) . .
C13 C12 H12 124.8 . .
S11 C12 H12 124.8 . .
C12 C13 N14 117.8(4) . .
C12 C13 H13 121.1 . .
N14 C13 H13 121.1 . .
C17A C15A C17A 110.7(9) 6_455 .
C17A C15A C16A 102.6(5) . .
C17A C15A C6 113.6(4) . .
C16A C15A C6 112.7(7) . .
C16B C15B C17B 100.1(6) . .
C17B C15B C17B 142.6(16) 6_455 .
C16B C15B C6 117.0(13) . .
C17B C15B C6 99.2(6) . .
C15B C16B H164 109.5 . .
C15B C16B H165 109.5 . .
H164 C16B H165 109.5 . .
C15B C16B H166 109.5 . .
H164 C16B H166 109.5 . .
H165 C16B H166 109.5 . .
C15B C17B H174 109.5 . .
C15B C17B H175 109.5 . .
H174 C17B H175 109.5 . .
C15B C17B H176 109.5 . .
H174 C17B H176 109.5 . .
H175 C17B H176 109.5 . .
C32 S31 C30 88.4(2) . .
N21 N21 C22 121.23(15) 8 .
C30 N34 C33 112.1(4) . .
N21 C22 C23 121.3(2) . .
N21 C22 C30 112.0(3) . .
C23 C22 C30 126.6(3) . .
C22 C23 C23 117.48(16) . 8
C22 C23 C24 133.9(3) . .
C23 C23 C24 108.61(17) 8 .
C25 C24 C29 118.7(3) . .
C25 C24 C23 136.5(3) . .
C29 C24 C23 104.8(3) . .
C24 C25 C26 118.9(4) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C27 C26 C25 121.1(3) . .
C27 C26 C35A 116.1(4) . .
C25 C26 C35A 122.8(5) . .
C27 C26 C35B 127.2(4) . .
C25 C26 C35B 111.3(5) . .
C26 C27 C28 120.9(3) . .
C26 C27 H27 119.5 . .
C28 C27 H27 119.5 . .
C29 C28 C27 116.8(3) . .
C27 C28 C27 126.3(5) 8 .
C28 C29 C24 123.38(19) . .
C24 C29 C24 113.2(4) 8 .
N34 C30 C22 129.4(3) . .
N34 C30 S31 113.3(3) . .
C22 C30 S31 117.2(3) . .
C33 C32 S31 110.5(3) . .
C33 C32 H32 124.8 . .
S31 C32 H32 124.8 . .
C32 C33 N34 115.7(4) . .
C32 C33 H33 122.2 . .
N34 C33 H33 122.2 . .
C36A C35A C37A 110.2(7) . .
C36A C35A C38A 106.6(5) . .
C37A C35A C38A 114.7(6) . .
C36A C35A C26 104.0(5) . .
C37A C35A C26 107.0(4) . .
C38A C35A C26 113.8(6) . .
C38B C35B C37B 113.3(7) . .
C38B C35B C36B 105.1(6) . .
C37B C35B C36B 108.1(7) . .
C38B C35B C26 103.4(6) . .
C37B C35B C26 118.1(6) . .
C36B C35B C26 107.9(6) . .
C35B C36B H364 109.5 . .
C35B C36B H365 109.5 . .
H364 C36B H365 109.5 . .
C35B C36B H366 109.5 . .
H364 C36B H366 109.5 . .
H365 C36B H366 109.5 . .
C35B C37B H374 109.5 . .
C35B C37B H375 109.5 . .
H374 C37B H375 109.5 . .
C35B C37B H376 109.5 . .
H374 C37B H376 109.5 . .
H375 C37B H376 109.5 . .
C35B C38B H384 109.5 . .
C35B C38B H385 109.5 . .
H384 C38B H385 109.5 . .
C35B C38B H386 109.5 . .
H384 C38B H386 109.5 . .
H385 C38B H386 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S11 C12 1.710(5) .
S11 C10 1.729(5) .
N1 N1 1.328(7) 3_675
N1 C2 1.354(5) .
N14 C10 1.332(6) .
N14 C13 1.428(6) .
C2 C3 1.383(6) .
C2 C10 1.441(6) .
C3 C3 1.438(9) 3_675
C3 C4 1.504(6) .
C4 C5 1.345(6) .
C4 C9 1.429(6) .
C5 C6 1.439(7) .
C5 H5 0.9500 .
C6 C7 1.363(9) .
C6 C15A 1.554(6) .
C6 C15B 1.559(6) .
C7 C8 1.441(7) .
C7 H7 0.9500 .
C8 C9 1.383(9) .
C12 C13 1.292(7) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C15A C17A 1.515(5) .
C15A C16A 1.517(5) .
C16A H161 0.9800 .
C16A H162 0.9800 .
C16A H163 0.9800 .
C17A H171 0.9800 .
C17A H172 0.9800 .
C17A H173 0.9800 .
C15B C16B 1.532(5) .
C15B C17B 1.537(5) .
C16B H164 0.9800 .
C16B H165 0.9800 .
C16B H166 0.9800 .
C17B H174 0.9800 .
C17B H175 0.9800 .
C17B H176 0.9800 .
S31 C32 1.709(5) .
S31 C30 1.746(3) .
N21 N21 1.312(5) 8
N21 C22 1.345(4) .
N34 C30 1.266(5) .
N34 C33 1.362(5) .
C22 C23 1.406(4) .
C22 C30 1.474(4) .
C23 C23 1.409(5) 8
C23 C24 1.481(4) .
C24 C25 1.379(5) .
C24 C29 1.410(4) .
C25 C26 1.436(5) .
C25 H25 0.9500 .
C26 C27 1.362(7) .
C26 C35A 1.548(5) .
C26 C35B 1.564(6) .
C27 C28 1.424(5) .
C27 H27 0.9500 .
C28 C29 1.387(7) .
C32 C33 1.314(7) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C35A C36A 1.520(5) .
C35A C37A 1.522(5) .
C35A C38A 1.525(5) .
C36A H361 0.9800 .
C36A H362 0.9800 .
C36A H363 0.9800 .
C37A H371 0.9800 .
C37A H372 0.9800 .
C37A H373 0.9800 .
C38A H381 0.9800 .
C38A H382 0.9800 .
C38A H383 0.9800 .
C35B C38B 1.532(5) .
C35B C37B 1.535(5) .
C35B C36B 1.535(5) .
C36B H364 0.9800 .
C36B H365 0.9800 .
C36B H366 0.9800 .
C37B H374 0.9800 .
C37B H375 0.9800 .
C37B H376 0.9800 .
C38B H384 0.9800 .
C38B H385 0.9800 .
C38B H386 0.9800 .
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
N1 N1 C2 C3 -0.003(2) 3_675 .
N1 N1 C2 C10 179.997(1) 3_675 .
N1 C2 C3 C3 -0.003(2) . 3_675
C10 C2 C3 C3 180.0 . 3_675
N1 C2 C3 C4 180.001(1) . .
C10 C2 C3 C4 0.001(3) . .
C2 C3 C4 C5 -0.002(3) . .
C3 C3 C4 C5 180.002(1) 3_675 .
C2 C3 C4 C9 179.999(3) . .
C3 C3 C4 C9 0.003(1) 3_675 .
C9 C4 C5 C6 -0.001(1) . .
C3 C4 C5 C6 180.001(2) . .
C4 C5 C6 C7 0.001(2) . .
C4 C5 C6 C15A 180.000(1) . .
C4 C5 C6 C15B 179.999(2) . .
C5 C6 C7 C8 -0.001(2) . .
C15A C6 C7 C8 180.000(1) . .
C15B C6 C7 C8 180.000(1) . .
C6 C7 C8 C9 0.000(1) . .
C6 C7 C8 C7 180.0 . 3_675
C7 C8 C9 C4 179.998(1) 3_675 .
C7 C8 C9 C4 0.000(2) . .
C7 C8 C9 C4 0.000(1) 3_675 3_675
C7 C8 C9 C4 180.0 . 3_675
C5 C4 C9 C8 0.001(2) . .
C3 C4 C9 C8 180.000(1) . .
C5 C4 C9 C4 179.999(1) . 3_675
C3 C4 C9 C4 -0.002(2) . 3_675
C13 N14 C10 C2 180.000(1) . .
C13 N14 C10 S11 0.0 . .
N1 C2 C10 N14 180.0 . .
C3 C2 C10 N14 0.000(1) . .
N1 C2 C10 S11 0.000(1) . .
C3 C2 C10 S11 180.0 . .
C12 S11 C10 N14 0.0 . .
C12 S11 C10 C2 180.0 . .
C10 S11 C12 C13 0.000(1) . .
S11 C12 C13 N14 0.001(2) . .
C10 N14 C13 C12 0.000(1) . .
C7 C6 C15A C17A -116.2(6) . 6_455
C5 C6 C15A C17A 63.8(6) . 6_455
C7 C6 C15A C17A 116.2(6) . .
C5 C6 C15A C17A -63.8(6) . .
C7 C6 C15A C16A 0.001(2) . .
C5 C6 C15A C16A 180.001(2) . .
C7 C6 C15B C16B -0.001(3) . .
C5 C6 C15B C16B 180.000(3) . .
C7 C6 C15B C17B -106.3(9) . 6_455
C5 C6 C15B C17B 73.7(9) . 6_455
C7 C6 C15B C17B 106.3(9) . .
C5 C6 C15B C17B -73.7(9) . .
N21 N21 C22 C23 0.2(3) 8 .
N21 N21 C22 C30 178.93(14) 8 .
N21 C22 C23 C23 -0.2(3) . 8
C30 C22 C23 C23 -178.72(19) . 8
N21 C22 C23 C24 177.3(2) . .
C30 C22 C23 C24 -1.1(5) . .
C22 C23 C24 C25 2.1(5) . .
C23 C23 C24 C25 179.8(3) 8 .
C22 C23 C24 C29 -178.2(3) . .
C23 C23 C24 C29 -0.5(2) 8 .
C29 C24 C25 C26 2.1(4) . .
C23 C24 C25 C26 -178.3(3) . .
C24 C25 C26 C27 -2.3(5) . .
C24 C25 C26 C35A 176.6(4) . .
C24 C25 C26 C35B -176.1(4) . .
C25 C26 C27 C28 2.0(6) . .
C35A C26 C27 C28 -177.0(4) . .
C35B C26 C27 C28 174.7(5) . .
C26 C27 C28 C29 -1.4(6) . .
C26 C27 C28 C27 178.6(3) . 8
C27 C28 C29 C24 -1.3(7) 8 8
C27 C28 C29 C24 178.8(3) . 8
C27 C28 C29 C24 -178.8(3) 8 .
C27 C28 C29 C24 1.3(7) . .
C25 C24 C29 C28 -1.7(6) . .
C23 C24 C29 C28 178.6(4) . .
C25 C24 C29 C24 -179.4(2) . 8
C23 C24 C29 C24 0.9(4) . 8
C33 N34 C30 C22 179.1(3) . .
C33 N34 C30 S31 -0.8(3) . .
N21 C22 C30 N34 -178.3(3) . .
C23 C22 C30 N34 0.3(5) . .
N21 C22 C30 S31 1.5(3) . .
C23 C22 C30 S31 -179.9(2) . .
C32 S31 C30 N34 0.7(2) . .
C32 S31 C30 C22 -179.2(2) . .
C30 S31 C32 C33 -0.5(3) . .
S31 C32 C33 N34 0.1(4) . .
C30 N34 C33 C32 0.4(4) . .
C27 C26 C35A C36A -113.4(6) . .
C25 C26 C35A C36A 67.7(7) . .
C27 C26 C35A C37A 129.9(6) . .
C25 C26 C35A C37A -49.0(7) . .
C27 C26 C35A C38A 2.2(7) . .
C25 C26 C35A C38A -176.7(5) . .
C27 C26 C35B C38B 47.1(7) . .
C25 C26 C35B C38B -139.6(6) . .
C27 C26 C35B C37B 173.1(6) . .
C25 C26 C35B C37B -13.6(7) . .
C27 C26 C35B C36B -64.0(8) . .
C25 C26 C35B C36B 109.3(7) . .
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
_platon_squeeze_void_content
1 0.000 0.500 0.423 273 50 ' '
2 0.500 1.000 0.577 273 50 ' '
