#------------------------------------------------------------------------------
#$Date: 2022-06-06 04:57:15 +0300 (Mon, 06 Jun 2022) $
#$Revision: 275809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/14/7061488.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_7061488
loop_
_publ_author_name
'Leong, Chanel F.'
'Chan, Bun'
'Liu, Tianfu'
'Moore, Harrison S.'
'Hod, Idan'
'Solomon, Marcello B.'
'Usov, Pavel M.'
'Hupp, Joseph T.'
'Farha, Omar'
'D’Alessandro, Deanna M.'
_publ_section_title
;
 Charge transfer in mixed and segregated stacks of tetrathiafulvalene,
 tetrathianaphthalene and naphthalene diimide: a structural, spectroscopic
 and computational study
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10026
_journal_page_last               10036
_journal_paper_doi               10.1039/D2NJ00643J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C30 H16 N4 O4 S4'
_chemical_formula_weight         624.71
_chemical_name_systematic        alpha-TTF-DPNI
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-21 deposited with the CCDC.	2022-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                102.526(2)
_cell_angle_beta                 97.502(2)
_cell_angle_gamma                100.733(2)
_cell_formula_units_Z            4
_cell_length_a                   11.0920(10)
_cell_length_b                   11.3515(10)
_cell_length_c                   22.452(2)
_cell_measurement_reflns_used    21635
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      63.682
_cell_measurement_theta_min      4.091
_cell_volume                     2668.0(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33995
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        63.682
_diffrn_reflns_theta_max         63.682
_diffrn_reflns_theta_min         4.091
_exptl_absorpt_coefficient_mu    3.673
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_description       needle
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         8710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0460P)²+0.6723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7969
_reflns_number_total             8710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj00643j2.cif
_cod_data_source_block           aTTF-DPNI
_cod_depositor_comments
'Adding full bibliography for 7061488--7061490.cif.'
_cod_database_code               7061488
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S5 S 0.85462(4) 1.02539(4) 0.93090(2) 0.04114(11) Uani 1 1 d . . . . .
S6 S 0.92093(4) 1.12221(4) 1.06704(2) 0.04302(11) Uani 1 1 d . . . . .
C55 C 0.95332(15) 1.03045(14) 0.99956(7) 0.0370(3) Uani 1 1 d . . . . .
C56 C 0.79907(18) 1.16768(17) 1.02818(8) 0.0519(4) Uani 1 1 d . . . . .
H56 H 0.755890 1.222004 1.049666 0.062 Uiso 1 1 calc R U . . .
C57 C 0.76861(18) 1.12350(17) 0.96722(8) 0.0508(4) Uani 1 1 d . . . . .
H57 H 0.702346 1.144638 0.944278 0.061 Uiso 1 1 calc R U . . .
C49 C 0.49500(14) 0.53243(14) 0.02801(7) 0.0359(3) Uani 1 1 d . . . . .
S2 S 0.37877(4) 0.61665(4) 0.03943(2) 0.04456(11) Uani 1 1 d . . . . .
S1 S 0.59640(4) 0.53871(4) 0.09588(2) 0.04652(12) Uani 1 1 d . . . . .
C50 C 0.53645(19) 0.64751(18) 0.14247(8) 0.0554(5) Uani 1 1 d . . . . .
H50 H 0.571607 0.680129 0.184642 0.067 Uiso 1 1 calc R U . . .
C51 C 0.43961(19) 0.68354(18) 0.11702(9) 0.0565(5) Uani 1 1 d . . . . .
H51 H 0.404941 0.743626 0.140393 0.068 Uiso 1 1 calc R U . . .
C29 C 0.8998(2) 0.5203(2) 0.71636(9) 0.0607(5) Uani 1 1 d . . . . .
H29 H 0.970065 0.549945 0.700099 0.073 Uiso 1 1 calc R U . . .
C46 C 0.82951(18) 1.16226(17) 1.31073(8) 0.0509(4) Uani 1 1 d . . . . .
H46 H 0.896133 1.228382 1.332030 0.061 Uiso 1 1 calc R U . . .
C26 C 0.69597(19) 0.44054(17) 0.76256(8) 0.0541(5) Uani 1 1 d . . . . .
H26 H 0.622783 0.411810 0.776863 0.065 Uiso 1 1 calc R U . . .
C27 C 0.78579(16) 0.54103(15) 0.79832(7) 0.0394(4) Uani 1 1 d . . . . .
C45 C 0.84163(16) 1.09274(15) 1.25409(8) 0.0442(4) Uani 1 1 d . . . . .
H45 H 0.914440 1.110735 1.237469 0.053 Uiso 1 1 calc R U . . .
O8 O 0.58972(11) 1.00320(11) 1.12140(5) 0.0482(3) Uani 1 1 d . . . . .
O6 O 0.61285(12) 0.67506(12) 0.82127(5) 0.0508(3) Uani 1 1 d . . . . .
O7 O 0.90069(12) 0.84125(12) 1.20157(5) 0.0503(3) Uani 1 1 d . . . . .
O5 O 0.92748(12) 0.51608(12) 0.89926(5) 0.0513(3) Uani 1 1 d . . . . .
N7 N 0.74702(12) 0.92439(12) 1.16145(6) 0.0361(3) Uani 1 1 d . . . . .
C48 C 0.63942(16) 0.97081(16) 1.24932(8) 0.0461(4) Uani 1 1 d . . . . .
H48 H 0.572047 0.904441 1.229322 0.055 Uiso 1 1 calc R U . . .
N6 N 0.77367(12) 0.60007(12) 0.86032(6) 0.0366(3) Uani 1 1 d . . . . .
C47 C 0.63720(18) 1.04601(18) 1.30624(8) 0.0507(4) Uani 1 1 d . . . . .
H47 H 0.566285 1.028724 1.324371 0.061 Uiso 1 1 calc R U . . .
N8 N 0.72921(16) 1.14151(15) 1.33712(7) 0.0529(4) Uani 1 1 d . . . . .
C39 C 0.66315(14) 0.85992(13) 1.04990(7) 0.0331(3) Uani 1 1 d . . . . .
C32 C 0.75956(13) 0.72414(13) 0.98098(7) 0.0304(3) Uani 1 1 d . . . . .
C25 C 0.7169(2) 0.38392(19) 0.70544(9) 0.0640(5) Uani 1 1 d . . . . .
H25 H 0.656222 0.314920 0.681391 0.077 Uiso 1 1 calc R U . . .
C38 C 0.75506(13) 0.79022(12) 1.04150(7) 0.0303(3) Uani 1 1 d . . . . .
C33 C 0.67163(14) 0.72928(13) 0.93070(7) 0.0330(3) Uani 1 1 d . . . . .
C44 C 0.74351(15) 0.99595(14) 1.22261(7) 0.0381(3) Uani 1 1 d . . . . .
C31 C 0.85191(14) 0.65489(13) 0.97251(7) 0.0325(3) Uani 1 1 d . . . . .
C37 C 0.84190(13) 0.78454(13) 1.09207(7) 0.0323(3) Uani 1 1 d . . . . .
C28 C 0.88843(17) 0.58349(18) 0.77462(8) 0.0505(4) Uani 1 1 d . . . . .
H28 H 0.949385 0.653574 0.797321 0.061 Uiso 1 1 calc R U . . .
C40 C 0.57586(14) 0.85942(14) 1.00035(7) 0.0370(3) Uani 1 1 d . . . . .
H40 H 0.512770 0.903287 1.006792 0.044 Uiso 1 1 calc R U . . .
C35 C 0.93678(14) 0.65255(14) 1.02241(7) 0.0356(3) Uani 1 1 d . . . . .
H35 H 0.998880 0.607295 1.016183 0.043 Uiso 1 1 calc R U . . .
C43 C 0.66085(14) 0.93503(14) 1.11217(7) 0.0361(3) Uani 1 1 d . . . . .
C42 C 0.83514(14) 0.85004(14) 1.15564(7) 0.0361(3) Uani 1 1 d . . . . .
C41 C 0.58001(14) 0.79438(14) 0.94056(7) 0.0375(3) Uani 1 1 d . . . . .
H41 H 0.520144 0.795039 0.906956 0.045 Uiso 1 1 calc R U . . .
C34 C 0.68011(14) 0.66769(14) 0.86657(7) 0.0366(3) Uani 1 1 d . . . . .
C30 C 0.85684(15) 0.58435(14) 0.90951(7) 0.0370(3) Uani 1 1 d . . . . .
N5 N 0.81766(19) 0.42042(18) 0.68191(7) 0.0639(5) Uani 1 1 d . . . . .
C36 C 0.93168(14) 0.71682(14) 1.08234(7) 0.0356(3) Uani 1 1 d . . . . .
H36 H 0.989738 0.713811 1.116143 0.043 Uiso 1 1 calc R U . . .
C59 C 1.0234(2) 0.8003(2) 1.37920(10) 0.0672(6) Uani 1 1 d . . . . .
H59 H 1.039786 0.729347 1.354123 0.081 Uiso 1 1 calc R U . . .
S8 S 1.06672(4) 0.83641(4) 1.45902(2) 0.05059(12) Uani 1 1 d . . . . .
S7 S 0.94040(4) 1.00404(4) 1.40392(2) 0.05117(12) Uani 1 1 d . . . . .
C60 C 0.9668(2) 0.8753(2) 1.35463(9) 0.0678(6) Uani 1 1 d . . . . .
H60 H 0.941429 0.859185 1.311487 0.081 Uiso 1 1 calc R U . . .
C58 C 1.00155(14) 0.96663(14) 1.47156(7) 0.0358(3) Uani 1 1 d . . . . .
S3 S 0.55519(4) 0.35753(4) 0.43223(2) 0.04543(11) Uani 1 1 d . . . . .
C53 C 0.64900(18) 0.28176(19) 0.47110(9) 0.0576(5) Uani 1 1 d . . . . .
H53 H 0.684979 0.220866 0.449307 0.069 Uiso 1 1 calc R U . . .
S4 S 0.60070(4) 0.42738(4) 0.56922(2) 0.04567(11) Uani 1 1 d . . . . .
C54 C 0.66829(19) 0.31240(19) 0.53241(9) 0.0579(5) Uani 1 1 d . . . . .
H54 H 0.717396 0.272862 0.555437 0.070 Uiso 1 1 calc R U . . .
C52 C 0.53182(14) 0.45503(15) 0.50029(7) 0.0387(3) Uani 1 1 d . . . . .
O3 O 0.85691(11) 0.78384(11) 0.67843(5) 0.0481(3) Uani 1 1 d . . . . .
C2 C 0.68156(17) 0.37657(16) 0.25617(8) 0.0483(4) Uani 1 1 d . . . . .
H2 H 0.630874 0.342204 0.281312 0.058 Uiso 1 1 calc R U . . .
C23 C 0.75300(19) 1.13858(18) 0.78220(8) 0.0541(4) Uani 1 1 d . . . . .
H23 H 0.786527 1.223826 0.798126 0.065 Uiso 1 1 calc R U . . .
O1 O 0.87444(11) 0.45983(11) 0.37583(5) 0.0465(3) Uani 1 1 d . . . . .
C22 C 0.64840(18) 0.95650(18) 0.79428(8) 0.0509(4) Uani 1 1 d . . . . .
H22 H 0.605903 0.911439 0.818694 0.061 Uiso 1 1 calc R U . . .
O2 O 0.63083(12) 0.68901(12) 0.29629(5) 0.0509(3) Uani 1 1 d . . . . .
C19 C 0.67297(15) 0.93504(15) 0.58935(7) 0.0381(3) Uani 1 1 d . . . . .
O4 O 0.61361(13) 1.01408(13) 0.59925(5) 0.0560(3) Uani 1 1 d . . . . .
C16 C 0.62934(15) 0.90375(15) 0.47570(7) 0.0393(4) Uani 1 1 d . . . . .
H16 H 0.590636 0.971318 0.481656 0.047 Uiso 1 1 calc R U . . .
N2 N 0.74648(12) 0.56968(11) 0.33636(6) 0.0354(3) Uani 1 1 d . . . . .
C4 C 0.81724(16) 0.54629(17) 0.23595(7) 0.0463(4) Uani 1 1 d . . . . .
H4 H 0.860753 0.629481 0.247112 0.056 Uiso 1 1 calc R U . . .
N3 N 0.73493(12) 0.89872(12) 0.63877(6) 0.0357(3) Uani 1 1 d . . . . .
C1 C 0.6927(2) 0.30697(17) 0.19928(8) 0.0570(5) Uani 1 1 d . . . . .
H1 H 0.648554 0.223989 0.186632 0.068 Uiso 1 1 calc R U . . .
N4 N 0.69148(15) 1.07759(15) 0.81748(6) 0.0523(4) Uani 1 1 d . . . . .
C8 C 0.74699(12) 0.70491(13) 0.45711(7) 0.0298(3) Uani 1 1 d . . . . .
C7 C 0.80663(13) 0.60455(13) 0.44897(7) 0.0315(3) Uani 1 1 d . . . . .
C5 C 0.82150(18) 0.4683(2) 0.17991(8) 0.0558(5) Uani 1 1 d . . . . .
H5 H 0.869502 0.500867 0.153269 0.067 Uiso 1 1 calc R U . . .
C14 C 0.74477(13) 0.77089(13) 0.51786(6) 0.0302(3) Uani 1 1 d . . . . .
C15 C 0.68367(14) 0.87008(14) 0.52628(7) 0.0337(3) Uani 1 1 d . . . . .
C13 C 0.80335(13) 0.73584(13) 0.56873(7) 0.0320(3) Uani 1 1 d . . . . .
C20 C 0.72291(14) 0.95882(15) 0.70060(7) 0.0374(3) Uani 1 1 d . . . . .
C6 C 0.81348(14) 0.53744(14) 0.38586(7) 0.0344(3) Uani 1 1 d . . . . .
N1 N 0.76158(17) 0.34989(17) 0.16153(7) 0.0601(5) Uani 1 1 d . . . . .
C11 C 0.85998(13) 0.57006(14) 0.49945(7) 0.0343(3) Uani 1 1 d . . . . .
H11 H 0.897319 0.501547 0.493444 0.041 Uiso 1 1 calc R U . . .
C24 C 0.77037(18) 1.08431(16) 0.72391(8) 0.0498(4) Uani 1 1 d . . . . .
H24 H 0.813484 1.131476 0.700513 0.060 Uiso 1 1 calc R U . . .
C3 C 0.74697(15) 0.49765(15) 0.27481(7) 0.0379(3) Uani 1 1 d . . . . .
C9 C 0.68787(14) 0.73940(14) 0.40600(7) 0.0329(3) Uani 1 1 d . . . . .
C18 C 0.80313(14) 0.80468(14) 0.63275(7) 0.0356(3) Uani 1 1 d . . . . .
C10 C 0.68455(14) 0.66762(14) 0.34219(7) 0.0366(3) Uani 1 1 d . . . . .
C12 C 0.85910(14) 0.63603(14) 0.55956(7) 0.0356(3) Uani 1 1 d . . . . .
H12 H 0.896549 0.612372 0.593803 0.043 Uiso 1 1 calc R U . . .
C17 C 0.63124(15) 0.83818(15) 0.41543(7) 0.0389(3) Uani 1 1 d . . . . .
H17 H 0.593578 0.861846 0.381237 0.047 Uiso 1 1 calc R U . . .
C21 C 0.66203(16) 0.89267(16) 0.73669(7) 0.0439(4) Uani 1 1 d . . . . .
H21 H 0.630724 0.806741 0.722568 0.053 Uiso 1 1 calc R U . . .
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C57 S5 C55 94.65(8) . . ?
C56 S6 C55 94.74(8) . . ?
C55 C55 S5 122.60(16) 2_777 . ?
C55 C55 S6 122.89(16) 2_777 . ?
S5 C55 S6 114.51(9) . . ?
C57 C56 S6 117.95(14) . . ?
C57 C56 H56 121.0 . . ?
S6 C56 H56 121.0 . . ?
C56 C57 S5 118.14(14) . . ?
C56 C57 H57 120.9 . . ?
S5 C57 H57 120.9 . . ?
C49 C49 S1 122.59(16) 2_665 . ?
C49 C49 S2 122.90(16) 2_665 . ?
S1 C49 S2 114.51(9) . . ?
C51 S2 C49 94.38(9) . . ?
C50 S1 C49 94.52(9) . . ?
C51 C50 S1 118.07(14) . . ?
C51 C50 H50 121.0 . . ?
S1 C50 H50 121.0 . . ?
C50 C51 S2 117.98(15) . . ?
C50 C51 H51 121.0 . . ?
S2 C51 H51 121.0 . . ?
N5 C29 C28 124.12(19) . . ?
N5 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
N8 C46 C45 124.13(17) . . ?
N8 C46 H46 117.9 . . ?
C45 C46 H46 117.9 . . ?
C25 C26 C27 117.95(19) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C28 C27 C26 119.19(16) . . ?
C28 C27 N6 119.89(15) . . ?
C26 C27 N6 120.91(15) . . ?
C46 C45 C44 117.98(17) . . ?
C46 C45 H45 121.0 . . ?
C44 C45 H45 121.0 . . ?
C43 N7 C42 125.14(12) . . ?
C43 N7 C44 116.72(12) . . ?
C42 N7 C44 118.14(12) . . ?
C47 C48 C44 118.05(17) . . ?
C47 C48 H48 121.0 . . ?
C44 C48 H48 121.0 . . ?
C34 N6 C30 125.59(12) . . ?
C34 N6 C27 117.52(12) . . ?
C30 N6 C27 116.89(12) . . ?
N8 C47 C48 124.14(17) . . ?
N8 C47 H47 117.9 . . ?
C48 C47 H47 117.9 . . ?
C47 N8 C46 116.50(15) . . ?
C40 C39 C38 120.42(14) . . ?
C40 C39 C43 119.54(13) . . ?
C38 C39 C43 120.03(13) . . ?
C31 C32 C33 121.76(13) . . ?
C31 C32 C38 119.08(13) . . ?
C33 C32 C38 119.16(13) . . ?
N5 C25 C26 124.3(2) . . ?
N5 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C39 C38 C37 121.45(13) . . ?
C39 C38 C32 119.07(13) . . ?
C37 C38 C32 119.48(13) . . ?
C41 C33 C32 120.51(14) . . ?
C41 C33 C34 119.54(13) . . ?
C32 C33 C34 119.92(13) . . ?
C48 C44 C45 119.18(15) . . ?
C48 C44 N7 120.03(15) . . ?
C45 C44 N7 120.75(14) . . ?
C35 C31 C32 120.32(14) . . ?
C35 C31 C30 120.06(13) . . ?
C32 C31 C30 119.61(13) . . ?
C36 C37 C38 120.16(14) . . ?
C36 C37 C42 120.09(13) . . ?
C38 C37 C42 119.75(13) . . ?
C27 C28 C29 118.10(19) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 121.0 . . ?
C39 C40 C41 120.63(14) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C31 C35 C36 120.66(14) . . ?
C31 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
O8 C43 N7 120.58(14) . . ?
O8 C43 C39 122.88(14) . . ?
N7 C43 C39 116.54(13) . . ?
O7 C42 N7 120.19(14) . . ?
O7 C42 C37 123.07(14) . . ?
N7 C42 C37 116.75(13) . . ?
C33 C41 C40 120.12(14) . . ?
C33 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
O6 C34 N6 120.48(14) . . ?
O6 C34 C33 123.25(14) . . ?
N6 C34 C33 116.26(13) . . ?
O5 C30 N6 120.23(14) . . ?
O5 C30 C31 123.27(14) . . ?
N6 C30 C31 116.50(13) . . ?
C29 N5 C25 116.25(16) . . ?
C37 C36 C35 120.29(14) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C60 C59 S8 118.01(16) . . ?
C60 C59 H59 121.0 . . ?
S8 C59 H59 121.0 . . ?
C59 S8 C58 94.50(10) . . ?
C60 S7 C58 94.44(10) . . ?
C59 C60 S7 118.15(16) . . ?
C59 C60 H60 120.9 . . ?
S7 C60 H60 120.9 . . ?
C58 C58 S8 123.04(16) 2_778 . ?
C58 C58 S7 122.30(16) 2_778 . ?
S8 C58 S7 114.66(9) . . ?
C53 S3 C52 94.63(8) . . ?
C54 C53 S3 117.86(15) . . ?
C54 C53 H53 121.1 . . ?
S3 C53 H53 121.1 . . ?
C54 S4 C52 94.64(9) . . ?
C53 C54 S4 118.30(15) . . ?
C53 C54 H54 120.8 . . ?
S4 C54 H54 120.8 . . ?
C52 C52 S4 122.46(16) 2_666 . ?
C52 C52 S3 123.03(17) 2_666 . ?
S4 C52 S3 114.49(9) . . ?
C3 C2 C1 117.89(18) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
N4 C23 C24 123.92(18) . . ?
N4 C23 H23 118.0 . . ?
C24 C23 H23 118.0 . . ?
N4 C22 C21 124.27(17) . . ?
N4 C22 H22 117.9 . . ?
C21 C22 H22 117.9 . . ?
O4 C19 N3 120.48(14) . . ?
O4 C19 C15 123.21(14) . . ?
N3 C19 C15 116.30(13) . . ?
C15 C16 C17 120.55(14) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C10 N2 C6 125.35(12) . . ?
C10 N2 C3 118.44(12) . . ?
C6 N2 C3 116.16(12) . . ?
C3 C4 C5 117.67(18) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.2 . . ?
C19 N3 C18 125.44(12) . . ?
C19 N3 C20 117.10(12) . . ?
C18 N3 C20 117.39(12) . . ?
N1 C1 C2 124.07(18) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C22 N4 C23 116.47(15) . . ?
C7 C8 C14 119.07(13) . . ?
C7 C8 C9 121.53(13) . . ?
C14 C8 C9 119.40(13) . . ?
C11 C7 C8 120.50(13) . . ?
C11 C7 C6 119.80(13) . . ?
C8 C7 C6 119.70(13) . . ?
N1 C5 C4 123.85(19) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C13 C14 C15 121.46(13) . . ?
C13 C14 C8 119.23(13) . . ?
C15 C14 C8 119.31(13) . . ?
C16 C15 C14 120.16(14) . . ?
C16 C15 C19 119.61(13) . . ?
C14 C15 C19 120.18(13) . . ?
C12 C13 C14 120.59(13) . . ?
C12 C13 C18 119.38(13) . . ?
C14 C13 C18 120.02(13) . . ?
C21 C20 C24 119.06(15) . . ?
C21 C20 N3 120.65(15) . . ?
C24 C20 N3 120.28(15) . . ?
O1 C6 N2 120.39(13) . . ?
O1 C6 C7 122.96(14) . . ?
N2 C6 C7 116.64(13) . . ?
C1 N1 C5 116.91(15) . . ?
C7 C11 C12 120.51(13) . . ?
C7 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C23 C24 C20 118.34(17) . . ?
C23 C24 H24 120.8 . . ?
C20 C24 H24 120.8 . . ?
C2 C3 C4 119.56(15) . . ?
C2 C3 N2 119.28(15) . . ?
C4 C3 N2 121.07(14) . . ?
C17 C9 C8 120.16(14) . . ?
C17 C9 C10 119.86(13) . . ?
C8 C9 C10 119.97(13) . . ?
O3 C18 N3 120.11(14) . . ?
O3 C18 C13 123.56(14) . . ?
N3 C18 C13 116.33(12) . . ?
O2 C10 N2 120.20(14) . . ?
O2 C10 C9 123.37(14) . . ?
N2 C10 C9 116.43(13) . . ?
C13 C12 C11 120.07(13) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C9 C17 C16 120.39(14) . . ?
C9 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C20 C21 C22 117.90(16) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
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
S5 C57 1.7379(18) . ?
S5 C55 1.7538(16) . ?
S6 C56 1.7326(19) . ?
S6 C55 1.7625(16) . ?
C55 C55 1.348(3) 2_777 ?
C56 C57 1.326(3) . ?
C56 H56 0.9400 . ?
C57 H57 0.9400 . ?
C49 C49 1.342(3) 2_665 ?
C49 S1 1.7514(15) . ?
C49 S2 1.7553(16) . ?
S2 C51 1.731(2) . ?
S1 C50 1.729(2) . ?
C50 C51 1.324(3) . ?
C50 H50 0.9400 . ?
C51 H51 0.9400 . ?
C29 N5 1.329(3) . ?
C29 C28 1.382(3) . ?
C29 H29 0.9400 . ?
C46 N8 1.334(3) . ?
C46 C45 1.381(2) . ?
C46 H46 0.9400 . ?
C26 C25 1.374(3) . ?
C26 C27 1.382(3) . ?
C26 H26 0.9400 . ?
C27 C28 1.370(2) . ?
C27 N6 1.443(2) . ?
C45 C44 1.381(2) . ?
C45 H45 0.9400 . ?
O8 C43 1.2103(19) . ?
O6 C34 1.2083(19) . ?
O7 C42 1.2156(19) . ?
O5 C30 1.2097(19) . ?
N7 C43 1.406(2) . ?
N7 C42 1.406(2) . ?
N7 C44 1.4453(19) . ?
C48 C47 1.380(2) . ?
C48 C44 1.381(2) . ?
C48 H48 0.9400 . ?
N6 C34 1.405(2) . ?
N6 C30 1.408(2) . ?
C47 N8 1.332(3) . ?
C47 H47 0.9400 . ?
C39 C40 1.374(2) . ?
C39 C38 1.410(2) . ?
C39 C43 1.477(2) . ?
C32 C31 1.410(2) . ?
C32 C33 1.411(2) . ?
C32 C38 1.415(2) . ?
C25 N5 1.333(3) . ?
C25 H25 0.9400 . ?
C38 C37 1.411(2) . ?
C33 C41 1.377(2) . ?
C33 C34 1.481(2) . ?
C31 C35 1.374(2) . ?
C31 C30 1.480(2) . ?
C37 C36 1.378(2) . ?
C37 C42 1.478(2) . ?
C28 H28 0.9400 . ?
C40 C41 1.396(2) . ?
C40 H40 0.9400 . ?
C35 C36 1.398(2) . ?
C35 H35 0.9400 . ?
C41 H41 0.9400 . ?
C36 H36 0.9400 . ?
C59 C60 1.317(3) . ?
C59 S8 1.730(2) . ?
C59 H59 0.9400 . ?
S8 C58 1.7486(16) . ?
S7 C60 1.729(2) . ?
S7 C58 1.7506(16) . ?
C60 H60 0.9400 . ?
C58 C58 1.344(3) 2_778 ?
S3 C53 1.734(2) . ?
S3 C52 1.7618(16) . ?
C53 C54 1.322(3) . ?
C53 H53 0.9400 . ?
S4 C54 1.734(2) . ?
S4 C52 1.7518(16) . ?
C54 H54 0.9400 . ?
C52 C52 1.346(3) 2_666 ?
O3 C18 1.2091(19) . ?
C2 C3 1.375(2) . ?
C2 C1 1.382(3) . ?
C2 H2 0.9400 . ?
C23 N4 1.332(3) . ?
C23 C24 1.375(2) . ?
C23 H23 0.9400 . ?
O1 C6 1.2081(18) . ?
C22 N4 1.330(3) . ?
C22 C21 1.380(2) . ?
C22 H22 0.9400 . ?
O2 C10 1.2157(19) . ?
C19 O4 1.2083(19) . ?
C19 N3 1.406(2) . ?
C19 C15 1.479(2) . ?
C16 C15 1.376(2) . ?
C16 C17 1.401(2) . ?
C16 H16 0.9400 . ?
N2 C10 1.404(2) . ?
N2 C6 1.408(2) . ?
N2 C3 1.4463(19) . ?
C4 C3 1.378(2) . ?
C4 C5 1.384(2) . ?
C4 H4 0.9400 . ?
N3 C18 1.412(2) . ?
N3 C20 1.4428(19) . ?
C1 N1 1.322(3) . ?
C1 H1 0.9400 . ?
C8 C7 1.411(2) . ?
C8 C14 1.412(2) . ?
C8 C9 1.412(2) . ?
C7 C11 1.375(2) . ?
C7 C6 1.475(2) . ?
C5 N1 1.332(3) . ?
C5 H5 0.9400 . ?
C14 C13 1.409(2) . ?
C14 C15 1.410(2) . ?
C13 C12 1.379(2) . ?
C13 C18 1.480(2) . ?
C20 C21 1.376(2) . ?
C20 C24 1.380(2) . ?
C11 C12 1.396(2) . ?
C11 H11 0.9400 . ?
C24 H24 0.9400 . ?
C9 C17 1.375(2) . ?
C9 C10 1.479(2) . ?
C12 H12 0.9400 . ?
C17 H17 0.9400 . ?
C21 H21 0.9400 . ?
