#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:04:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180371 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/40/7204024.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_7204024
loop_
_publ_author_name
'Saito, Gunzi'
'Sekizaki, Shuichi'
'Konsha, Akihiko'
'Yamochi, Hideki'
'Matsumoto, Kiyoshi'
'Kusunoki, Masami'
'Sakaguchi, Ken-ichi'
_publ_section_title
;
 A stable and flexible dianion:
 2­dicyanomethylene­1,1,3,4,5,5­hexacyanopentenediide
 (DHCP2−), and its complex formation
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              364
_journal_paper_doi               10.1039/b006426m
_journal_volume                  11
_journal_year                    2001
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety
'2(C10 H8 S8 1+),2(C10 H8 S8), C14 N8 2-, 2(C4 H8 O)'
_chemical_formula_sum            'C62 H48 N8 O2 S32'
_chemical_formula_weight         1963.23
_space_group_IT_number           1
_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
_cell_angle_alpha                96.38(4)
_cell_angle_beta                 112.72(2)
_cell_angle_gamma                89.35(3)
_cell_formula_units_Z            1
_cell_length_a                   11.666(3)
_cell_length_b                   19.620(4)
_cell_length_c                   9.523(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1996.9(9)
_computing_cell_refinement       'Rigaku MSC/AFC diffractometer software'
_computing_data_collection       'Rigaku MSC/AFC diffractometer software'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR-92 for Crystan6.3.3 (MacScience, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1693
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9650
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.04
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      1.614
_exptl_crystal_density_method    'flotation in mixture of CHCl3 and CCl4'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1004
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.084
_refine_ls_goodness_of_fit_obs   1.157
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         6590
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      8.085
_refine_ls_restrained_S_obs      1.157
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_obs          0.0521
_refine_ls_shift/esd_max         0.313
_refine_ls_shift/esd_mean        0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0710P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         1.2934
_refine_ls_wR_factor_obs         0.1301
_reflns_number_observed          5195
_reflns_number_total             9644
_reflns_observed_criterion       >2sigma(F)
_cod_data_source_file            b006426m.txt
_cod_data_source_block           ET1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1996.9(8)
_cod_database_code               7204024
loop_
_symmetry_equiv_pos_as_xyz
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S21 S 0.0820(4) 0.4635(2) 0.3700(5) 0.0492(11) Uani 1 d . .
S22 S 0.2153(4) 0.4641(2) 0.1641(4) 0.0452(10) Uani 1 d . .
S23 S -0.0321(3) 0.6078(2) 0.2755(4) 0.0426(9) Uani 1 d . .
S24 S 0.1082(4) 0.6148(2) 0.0786(4) 0.0485(11) Uani 1 d . .
S25 S 0.1894(4) 0.3357(2) 0.4930(5) 0.0565(12) Uani 1 d . .
S26 S 0.3345(4) 0.3332(2) 0.2373(5) 0.0621(13) Uani 1 d . .
S27 S -0.1169(4) 0.7490(2) 0.2604(5) 0.0550(11) Uani 1 d . .
S28 S 0.0514(4) 0.7582(2) 0.0240(5) 0.0543(11) Uani 1 d . .
C21 C 0.1144(11) 0.5067(6) 0.2391(12) 0.032(3) Uani 1 d . .
C22 C 0.0708(12) 0.5706(6) 0.2037(12) 0.034(3) Uani 1 d . .
C23 C 0.1770(15) 0.3983(7) 0.3682(18) 0.054(4) Uani 1 d . .
C24 C 0.2389(11) 0.3960(5) 0.2777(13) 0.031(3) Uani 1 d . .
C25 C -0.0322(13) 0.6867(7) 0.2063(15) 0.041(3) Uani 1 d . .
C26 C 0.0328(11) 0.6879(5) 0.1134(14) 0.031(3) Uani 1 d . .
C27 C 0.2294(19) 0.2635(8) 0.4005(21) 0.077(6) Uani 1 d . .
C28 C 0.3466(12) 0.2723(7) 0.3629(15) 0.047(4) Uani 1 d . .
C29 C -0.1265(19) 0.8096(7) 0.1234(22) 0.086(6) Uani 1 d . .
C30 C -0.0022(16) 0.8272(6) 0.1230(16) 0.058(4) Uani 1 d . .
H29A H -0.1800 0.7900 0.0224 0.050 Uiso 1 calc . .
H29B H -0.1630 0.8509 0.1484 0.050 Uiso 1 calc . .
H27A H 0.2429 0.2268 0.4635 0.050 Uiso 1 calc . .
H27B H 0.1600 0.2497 0.3064 0.050 Uiso 1 calc . .
H28A H 0.3633 0.2288 0.3190 0.050 Uiso 1 calc . .
H28B H 0.4165 0.2852 0.4570 0.050 Uiso 1 calc . .
H30A H 0.0569 0.8365 0.2268 0.050 Uiso 1 calc . .
H30B H -0.0079 0.8680 0.0740 0.050 Uiso 1 calc . .
S31 S 0.4000(4) 0.3866(2) 0.9306(4) 0.0425(9) Uani 1 d . .
S32 S 0.5382(4) 0.3903(2) 0.7329(4) 0.0473(10) Uani 1 d . .
S33 S 0.2958(4) 0.5363(2) 0.8489(4) 0.0444(10) Uani 1 d . .
S34 S 0.4229(4) 0.5349(2) 0.6351(4) 0.0459(10) Uani 1 d . .
S35 S 0.4583(4) 0.2445(2) 0.9993(4) 0.0521(11) Uani 1 d . .
S36 S 0.6237(4) 0.2493(2) 0.7604(5) 0.0560(12) Uani 1 d . .
S37 S 0.1776(4) 0.6677(2) 0.7801(5) 0.0612(13) Uani 1 d . .
S38 S 0.3226(4) 0.6641(2) 0.5175(5) 0.0592(13) Uani 1 d . .
C31 C 0.4394(11) 0.4331(5) 0.8105(16) 0.038(3) Uani 1 d . .
C32 C 0.3870(12) 0.4941(6) 0.7665(15) 0.042(4) Uani 1 d . .
C33 C 0.4742(13) 0.3134(7) 0.9063(16) 0.053(4) Uani 1 d . .
C34 C 0.5375(12) 0.3136(5) 0.8167(14) 0.039(4) Uani 1 d . .
C35 C 0.2714(12) 0.6061(6) 0.7447(15) 0.045(4) Uani 1 d . .
C36 C 0.3277(11) 0.6047(6) 0.6382(15) 0.036(3) Uani 1 d . .
C37 C 0.4943(18) 0.1772(7) 0.8893(20) 0.075(5) Uani 1 d . .
C38 C 0.6135(16) 0.1820(7) 0.8651(18) 0.061(4) Uani 1 d . .
C39 C 0.1699(18) 0.7261(7) 0.6452(18) 0.084(6) Uani 1 d . .
C40 C 0.2809(15) 0.7375(6) 0.6173(16) 0.053(4) Uani 1 d . .
H37A H 0.4953 0.1361 0.9357 0.050 Uiso 1 calc . .
H37B H 0.4274 0.1715 0.7902 0.050 Uiso 1 calc . .
H38A H 0.6237 0.1393 0.8121 0.050 Uiso 1 calc . .
H38B H 0.6812 0.1878 0.9635 0.050 Uiso 1 calc . .
H39A H 0.1047 0.7097 0.5491 0.050 Uiso 1 calc . .
H39B H 0.1457 0.7696 0.6798 0.050 Uiso 1 calc . .
H40A H 0.3487 0.7499 0.7137 0.050 Uiso 1 calc . .
H40B H 0.2687 0.7755 0.5581 0.050 Uiso 1 calc . .
S41 S 0.5988(4) 0.4561(2) 0.3851(4) 0.0449(10) Uani 1 d . .
S42 S 0.7251(4) 0.4578(2) 0.1729(4) 0.0488(10) Uani 1 d . .
S43 S 0.4821(3) 0.6017(2) 0.2945(4) 0.0417(9) Uani 1 d . .
S44 S 0.6170(4) 0.6075(2) 0.0912(4) 0.0446(10) Uani 1 d . .
S45 S 0.6856(4) 0.3211(2) 0.4799(5) 0.0588(12) Uani 1 d . .
S46 S 0.8274(4) 0.3220(2) 0.2178(5) 0.0584(12) Uani 1 d . .
S47 S 0.3846(4) 0.7399(2) 0.2605(5) 0.0538(11) Uani 1 d . .
S48 S 0.5457(4) 0.7472(2) 0.0178(5) 0.0503(11) Uani 1 d . .
C41 C 0.6305(12) 0.5001(6) 0.2519(13) 0.037(3) Uani 1 d . .
C42 C 0.5790(15) 0.5627(6) 0.2142(16) 0.048(4) Uani 1 d . .
C43 C 0.6839(15) 0.3861(7) 0.3639(18) 0.057(4) Uani 1 d . .
C44 C 0.7381(11) 0.3864(5) 0.2673(12) 0.032(3) Uani 1 d . .
C45 C 0.4722(13) 0.6775(7) 0.2174(15) 0.040(3) Uani 1 d . .
C46 C 0.5331(12) 0.6796(5) 0.1160(13) 0.037(3) Uani 1 d . .
C47 C 0.7399(23) 0.2501(10) 0.3966(24) 0.107(8) Uani 1 d . .
C48 C 0.8451(13) 0.2624(6) 0.3507(16) 0.047(3) Uani 1 d . .
C491 C 0.4256(26) 0.8172(11) 0.2042(32) 0.023(7) Uiso 0.44(4) d P .
C492 C 0.3694(22) 0.7999(10) 0.1156(27) 0.037(6) Uiso 0.56(4) d P .
C501 C 0.5129(37) 0.8173(14) 0.1275(40) 0.036(9) Uiso 0.36(4) d P .
C502 C 0.4415(25) 0.8073(9) 0.0607(25) 0.036(6) Uiso 0.64(4) d P .
H47A H 0.7644 0.2165 0.4680 0.050 Uiso 1 calc . .
H47B H 0.6715 0.2301 0.3074 0.050 Uiso 1 calc . .
H48A H 0.8644 0.2192 0.3087 0.050 Uiso 1 calc . .
H48B H 0.9161 0.2774 0.4421 0.050 Uiso 1 calc . .
S51 S 0.8975(4) 0.3825(2) 0.9155(4) 0.0447(10) Uani 1 d . .
S52 S 1.0325(4) 0.3929(2) 0.7169(4) 0.0439(10) Uani 1 d . .
S53 S 0.7899(3) 0.5357(2) 0.8407(4) 0.0388(9) Uani 1 d . .
S54 S 0.9200(4) 0.5365(2) 0.6311(4) 0.0441(10) Uani 1 d . .
S55 S 0.9665(4) 0.2409(2) 0.9792(5) 0.0534(11) Uani 1 d . .
S56 S 1.1248(4) 0.2531(2) 0.7359(5) 0.0565(12) Uani 1 d . .
S57 S 0.6800(4) 0.6692(2) 0.7842(5) 0.0617(13) Uani 1 d . .
S58 S 0.8263(4) 0.6687(2) 0.5234(5) 0.0567(12) Uani 1 d . .
C51 C 0.9294(11) 0.4310(5) 0.7910(15) 0.033(3) Uani 1 d . .
C52 C 0.8853(12) 0.4935(5) 0.7583(13) 0.041(4) Uani 1 d . .
C53 C 0.9747(12) 0.3096(6) 0.8830(16) 0.040(4) Uani 1 d . .
C54 C 1.0348(12) 0.3145(5) 0.7982(16) 0.037(3) Uani 1 d . .
C55 C 0.7696(12) 0.6073(7) 0.7411(17) 0.050(4) Uani 1 d . .
C56 C 0.8295(9) 0.6077(5) 0.6413(12) 0.021(2) Uani 1 d . .
C571 C 1.1132(21) 0.1993(9) 0.9864(23) 0.010(6) Uiso 0.41(4) d P .
C572 C 1.0443(40) 0.1759(17) 0.9269(42) 0.087(11) Uiso 0.59(4) d P .
C581 C 1.1280(35) 0.1843(13) 0.8530(42) 0.031(9) Uiso 0.44(5) d P .
C582 C 1.0700(30) 0.1750(11) 0.7801(36) 0.049(8) Uiso 0.56(5) d P .
C59 C 0.6808(22) 0.7281(8) 0.6535(23) 0.106(8) Uani 1 d . .
C60 C 0.7816(13) 0.7417(6) 0.6234(16) 0.044(3) Uani 1 d . .
H59A H 0.6156 0.7125 0.5569 0.050 Uiso 1 calc . .
H59B H 0.6561 0.7713 0.6889 0.050 Uiso 1 calc . .
H60A H 0.8501 0.7558 0.7181 0.050 Uiso 1 calc . .
H60B H 0.7646 0.7792 0.5623 0.050 Uiso 1 calc . .
N1 N 0.7896(12) 0.1059(7) 0.6277(18) 0.081(4) Uani 1 d . .
N2 N 0.8352(14) -0.0899(8) 0.8219(18) 0.126(6) Uani 1 d . .
N3 N 0.5518(16) -0.1394(7) 0.8256(17) 0.099(5) Uani 1 d . .
N4 N 0.2717(12) -0.1045(6) 0.4019(16) 0.087(4) Uani 1 d . .
N5 N 0.3289(12) 0.1013(6) 0.5151(15) 0.087(4) Uani 1 d . .
N6 N 0.3838(14) 0.1221(6) 0.1555(15) 0.087(4) Uani 1 d . .
N7 N 0.6016(19) 0.0264(8) 0.0193(19) 0.144(8) Uani 1 d . .
N8 N 0.7370(14) -0.0993(7) 0.3855(15) 0.087(4) Uani 1 d . .
C1 C 0.5573(12) -0.0183(5) 0.5762(12) 0.046(3) Uani 1 d . .
C2 C 0.6864(11) -0.0047(5) 0.6593(13) 0.056(3) Uani 1 d . .
C3 C 0.4843(12) -0.0710(5) 0.5947(14) 0.051(3) Uani 1 d . .
C4 C 0.4914(11) 0.0275(5) 0.4556(13) 0.049(3) Uani 1 d . .
C5 C 0.5142(12) 0.0317(5) 0.3231(12) 0.052(3) Uani 1 d . .
C6 C 0.5964(13) -0.0023(6) 0.2670(14) 0.062(3) Uani 1 d . .
C7 C 0.7470(12) 0.0578(6) 0.6421(13) 0.059(3) Uani 1 d . .
C8 C 0.7651(16) -0.0499(8) 0.7564(18) 0.090(5) Uani 1 d . .
C9 C 0.5280(16) -0.1094(8) 0.7259(18) 0.078(5) Uani 1 d . .
C10 C 0.3658(12) -0.0880(5) 0.4879(14) 0.054(3) Uani 1 d . .
C11 C 0.4000(11) 0.0681(6) 0.4858(12) 0.050(3) Uani 1 d . .
C12 C 0.4401(14) 0.0830(6) 0.2282(14) 0.060(4) Uani 1 d . .
C13 C 0.5961(17) 0.0129(7) 0.1237(19) 0.093(5) Uani 1 d . .
C14 C 0.6696(12) -0.0564(6) 0.3339(14) 0.056(3) Uani 1 d . .
C61 C -0.0424(25) 0.1263(8) 0.2039(31) 0.108(8) Uani 1 d . .
C62 C 0.0136(29) 0.1017(12) 0.3125(50) 0.260(24) Uani 1 d . .
C63 C -0.0207(37) 0.0270(18) 0.3246(38) 0.216(17) Uani 1 d . .
C64 C -0.0239(43) 0.0134(13) 0.1893(47) 0.259(21) Uani 1 d . .
C65 C -0.0910(31) 0.0735(16) 0.1172(32) 0.195(13) Uani 1 d . .
C71 C 0.1086(31) -0.0131(13) 0.7856(61) 0.264(24) Uani 1 d . .
C72 C 0.1119(36) -0.0923(13) 0.7075(38) 0.209(15) Uani 1 d . .
C73 C 0.1819(26) -0.1136(10) 0.8259(29) 0.121(8) Uani 1 d . .
C74 C 0.2303(39) -0.0637(14) 0.9057(37) 0.279(24) Uani 1 d . .
C75 C 0.2080(32) -0.0017(13) 0.7934(48) 0.212(15) Uani 1 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'
S S 0.1246 0.1234 '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
C23 S21 C21 95.4(6) . . ?
C21 S22 C24 94.2(6) . . ?
C22 S23 C25 95.5(6) . . ?
C22 S24 C26 93.1(6) . . ?
C27 S25 C23 102.3(7) . . ?
C28 S26 C24 104.5(6) . . ?
C25 S27 C29 99.3(7) . . ?
C26 S28 C30 101.3(6) . . ?
C22 C21 S21 123.0(9) . . ?
C22 C21 S22 122.7(9) . . ?
S21 C21 S22 114.3(7) . . ?
C21 C22 S23 120.1(9) . . ?
C21 C22 S24 122.7(10) . . ?
S23 C22 S24 117.1(7) . . ?
C24 C23 S21 120.0(10) . . ?
C24 C23 S25 123.0(11) . . ?
S21 C23 S25 117.0(8) . . ?
C23 C24 S26 131.5(10) . . ?
C23 C24 S22 115.9(9) . . ?
S26 C24 S22 112.4(7) . . ?
C26 C25 S27 130.6(9) . . ?
C26 C25 S23 114.1(9) . . ?
S27 C25 S23 115.3(7) . . ?
C25 C26 S24 119.3(9) . . ?
C25 C26 S28 126.2(9) . . ?
S24 C26 S28 114.4(7) . . ?
C28 C27 S25 115.7(12) . . ?
C27 C28 S26 114.8(10) . . ?
C30 C29 S27 112.6(11) . . ?
C29 C30 S28 111.4(11) . . ?
C33 S31 C31 97.5(6) . . ?
C31 S32 C34 94.4(6) . . ?
C32 S33 C35 95.5(6) . . ?
C32 S34 C36 94.4(6) . . ?
C37 S35 C33 100.0(7) . . ?
C34 S36 C38 102.0(6) . . ?
C35 S37 C39 101.9(6) . . ?
C36 S38 C40 98.9(6) . . ?
C32 C31 S31 123.0(8) . . ?
C32 C31 S32 122.9(9) . . ?
S31 C31 S32 113.7(6) . . ?
C31 C32 S33 121.9(9) . . ?
C31 C32 S34 120.4(9) . . ?
S33 C32 S34 117.5(6) . . ?
C34 C33 S31 117.1(9) . . ?
C34 C33 S35 125.8(10) . . ?
S31 C33 S35 117.1(8) . . ?
C33 C34 S36 131.2(10) . . ?
C33 C34 S32 117.2(8) . . ?
S36 C34 S32 111.6(8) . . ?
C36 C35 S37 127.5(8) . . ?
C36 C35 S33 116.4(9) . . ?
S37 C35 S33 116.1(7) . . ?
C35 C36 S38 128.6(8) . . ?
C35 C36 S34 115.9(9) . . ?
S38 C36 S34 115.4(7) . . ?
C38 C37 S35 118.8(11) . . ?
C37 C38 S36 115.1(11) . . ?
C40 C39 S37 117.6(11) . . ?
C39 C40 S38 113.7(10) . . ?
C43 S41 C41 94.1(6) . . ?
C41 S42 C44 95.1(6) . . ?
C45 S43 C42 96.5(6) . . ?
C42 S44 C46 94.0(6) . . ?
C47 S45 C43 103.0(8) . . ?
C44 S46 C48 103.3(6) . . ?
C45 S47 C491 106.2(8) . . ?
C45 S47 C492 101.9(8) . . ?
C46 S48 C501 100.9(9) . . ?
C46 S48 C502 100.8(7) . . ?
C42 C41 S42 124.4(9) . . ?
C42 C41 S41 121.1(8) . . ?
S42 C41 S41 114.5(7) . . ?
C41 C42 S43 122.2(10) . . ?
C41 C42 S44 120.7(10) . . ?
S43 C42 S44 116.9(8) . . ?
C44 C43 S41 118.1(10) . . ?
C44 C43 S45 127.7(11) . . ?
S41 C43 S45 114.2(8) . . ?
C43 C44 S42 118.1(9) . . ?
C43 C44 S46 128.6(10) . . ?
S42 C44 S46 113.3(7) . . ?
C46 C45 S47 126.6(9) . . ?
C46 C45 S43 115.1(10) . . ?
S47 C45 S43 118.2(7) . . ?
C45 C46 S48 128.6(8) . . ?
C45 C46 S44 117.3(9) . . ?
S48 C46 S44 114.0(7) . . ?
C48 C47 S45 117.5(14) . . ?
C47 C48 S46 118.6(11) . . ?
C502 C491 S47 113.8(16) . . ?
C501 C491 S47 121.4(17) . . ?
C502 C492 S47 125.3(18) . . ?
C501 C492 S47 106.9(16) . . ?
C491 C501 S48 126.6(22) . . ?
C492 C501 S48 104.6(21) . . ?
C492 C502 S48 130.4(16) . . ?
C491 C502 S48 124.8(15) . . ?
C53 S51 C51 96.7(5) . . ?
C51 S52 C54 93.8(6) . . ?
C55 S53 C52 95.4(5) . . ?
C52 S54 C56 95.7(6) . . ?
C572 S55 C53 107.4(12) . . ?
C53 S55 C571 98.3(7) . . ?
C54 S56 C582 99.8(8) . . ?
C54 S56 C581 100.6(9) . . ?
C55 S57 C59 99.0(7) . . ?
C56 S58 C60 99.1(6) . . ?
C52 C51 S52 121.5(9) . . ?
C52 C51 S51 125.0(9) . . ?
S52 C51 S51 113.5(6) . . ?
C51 C52 S54 121.4(10) . . ?
C51 C52 S53 122.6(9) . . ?
S54 C52 S53 116.0(6) . . ?
C54 C53 S55 128.0(10) . . ?
C54 C53 S51 116.1(9) . . ?
S55 C53 S51 115.8(7) . . ?
C53 C54 S56 130.6(10) . . ?
C53 C54 S52 119.4(9) . . ?
S56 C54 S52 110.0(7) . . ?
C56 C55 S57 128.4(9) . . ?
C56 C55 S53 116.6(9) . . ?
S57 C55 S53 115.0(7) . . ?
C55 C56 S58 128.5(8) . . ?
C55 C56 S54 116.2(8) . . ?
S58 C56 S54 115.3(6) . . ?
C581 C571 S55 117.6(19) . . ?
C582 C571 S55 98.8(13) . . ?
C581 C572 S55 124.1(23) . . ?
C582 C572 S55 120.8(20) . . ?
C571 C581 S56 119.7(18) . . ?
C572 C581 S56 125.5(21) . . ?
C572 C582 S56 119.8(22) . . ?
S56 C582 C571 98.2(15) . . ?
C60 C59 S57 123.4(13) . . ?
C59 C60 S58 113.1(10) . . ?
C2 C1 C3 126.6(10) . . ?
C2 C1 C4 116.8(10) . . ?
C3 C1 C4 116.6(11) . . ?
C8 C2 C1 123.3(11) . . ?
C8 C2 C7 116.2(12) . . ?
C1 C2 C7 120.5(9) . . ?
C10 C3 C1 121.2(10) . . ?
C10 C3 C9 116.4(11) . . ?
C1 C3 C9 122.5(13) . . ?
C5 C4 C11 120.9(9) . . ?
C5 C4 C1 125.0(10) . . ?
C11 C4 C1 114.2(9) . . ?
C6 C5 C4 132.0(10) . . ?
C6 C5 C12 114.5(10) . . ?
C4 C5 C12 113.5(11) . . ?
C5 C6 C14 123.9(11) . . ?
C5 C6 C13 118.5(10) . . ?
C14 C6 C13 117.2(11) . . ?
N1 C7 C2 178.0(16) . . ?
N2 C8 C2 171.5(19) . . ?
N3 C9 C3 174.2(19) . . ?
N4 C10 C3 177.1(13) . . ?
N5 C11 C4 177.8(13) . . ?
N6 C12 C5 179.8(14) . . ?
N7 C13 C6 176.1(23) . . ?
N8 C14 C6 174.7(15) . . ?
C62 C61 C65 98.9(21) . . ?
C61 C62 C63 119.0(29) . . ?
C64 C63 C62 85.8(28) . . ?
C63 C64 C65 100.6(27) . . ?
C61 C65 C64 108.4(29) . . ?
C75 C71 C72 90.4(29) . . ?
C73 C72 C71 95.8(26) . . ?
C74 C73 C72 103.9(22) . . ?
C73 C74 C75 106.7(28) . . ?
C71 C75 C74 77.7(30) . . ?
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
S21 C23 1.686(15) . ?
S21 C21 1.738(11) . ?
S22 C21 1.757(11) . ?
S22 C24 1.763(12) . ?
S23 C22 1.716(13) . ?
S23 C25 1.749(12) . ?
S24 C22 1.731(12) . ?
S24 C26 1.742(11) . ?
S25 C27 1.740(15) . ?
S25 C23 1.769(13) . ?
S26 C28 1.750(15) . ?
S26 C24 1.761(11) . ?
S27 C25 1.720(13) . ?
S27 C29 1.83(2) . ?
S28 C26 1.756(11) . ?
S28 C30 1.808(13) . ?
C21 C22 1.38(2) . ?
C23 C24 1.32(2) . ?
C25 C26 1.37(2) . ?
C27 C28 1.56(2) . ?
C29 C30 1.50(2) . ?
S31 C33 1.708(13) . ?
S31 C31 1.732(12) . ?
S32 C31 1.755(11) . ?
S32 C34 1.781(12) . ?
S33 C32 1.708(13) . ?
S33 C35 1.737(11) . ?
S34 C32 1.737(12) . ?
S34 C36 1.757(11) . ?
S35 C37 1.74(2) . ?
S35 C33 1.744(12) . ?
S36 C34 1.768(11) . ?
S36 C38 1.772(13) . ?
S37 C35 1.713(14) . ?
S37 C39 1.791(14) . ?
S38 C36 1.712(12) . ?
S38 C40 1.803(14) . ?
C31 C32 1.371(14) . ?
C33 C34 1.33(2) . ?
C35 C36 1.40(2) . ?
C37 C38 1.50(2) . ?
C39 C40 1.44(2) . ?
S41 C43 1.72(2) . ?
S41 C41 1.762(11) . ?
S42 C41 1.720(10) . ?
S42 C44 1.722(12) . ?
S43 C45 1.713(12) . ?
S43 C42 1.723(14) . ?
S44 C42 1.727(14) . ?
S44 C46 1.756(10) . ?
S45 C47 1.76(2) . ?
S45 C43 1.773(14) . ?
S46 C44 1.766(11) . ?
S46 C48 1.771(14) . ?
S47 C45 1.702(14) . ?
S47 C491 1.79(2) . ?
S47 C492 1.87(2) . ?
S48 C46 1.743(12) . ?
S48 C501 1.76(3) . ?
S48 C502 1.81(2) . ?
C41 C42 1.38(2) . ?
C43 C44 1.30(2) . ?
C45 C46 1.41(2) . ?
C47 C48 1.48(2) . ?
C491 C502 1.44(3) . ?
C491 C501 1.47(3) . ?
C492 C502 1.17(3) . ?
C492 C501 1.67(4) . ?
S51 C53 1.743(13) . ?
S51 C51 1.746(12) . ?
S52 C51 1.738(12) . ?
S52 C54 1.793(12) . ?
S53 C55 1.744(12) . ?
S53 C52 1.747(14) . ?
S54 C52 1.720(12) . ?
S54 C56 1.759(10) . ?
S55 C572 1.70(3) . ?
S55 C53 1.734(11) . ?
S55 C571 1.87(2) . ?
S56 C54 1.790(12) . ?
S56 C582 1.82(2) . ?
S56 C581 1.84(2) . ?
S57 C55 1.712(13) . ?
S57 C59 1.79(2) . ?
S58 C56 1.719(11) . ?
S58 C60 1.814(14) . ?
C51 C52 1.347(14) . ?
C53 C54 1.27(2) . ?
C55 C56 1.381(14) . ?
C571 C581 1.35(3) . ?
C571 C582 1.84(4) . ?
C572 C581 1.43(4) . ?
C572 C582 1.54(4) . ?
C59 C60 1.35(2) . ?
N1 C7 1.12(2) . ?
N2 C8 1.17(2) . ?
N3 C9 1.11(2) . ?
N4 C10 1.11(2) . ?
N5 C11 1.146(14) . ?
N6 C12 1.120(15) . ?
N7 C13 1.08(2) . ?
N8 C14 1.161(15) . ?
C1 C2 1.42(2) . ?
C1 C3 1.416(14) . ?
C1 C4 1.499(12) . ?
C2 C8 1.41(2) . ?
C2 C7 1.48(2) . ?
C3 C10 1.38(2) . ?
C3 C9 1.45(2) . ?
C4 C5 1.40(2) . ?
C4 C11 1.42(2) . ?
C5 C6 1.40(2) . ?
C5 C12 1.468(14) . ?
C6 C14 1.403(15) . ?
C6 C13 1.43(2) . ?
C61 C62 1.15(4) . ?
C61 C65 1.24(3) . ?
C62 C63 1.55(4) . ?
C63 C64 1.27(4) . ?
C64 C65 1.49(4) . ?
C71 C75 1.16(3) . ?
C71 C72 1.65(4) . ?
C72 C73 1.22(3) . ?
C73 C74 1.17(3) . ?
C74 C75 1.66(4) . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S23 S58 3.474(6) . 1_455 ?
S24 S37 3.503(6) . 1_554 ?
S26 S31 3.554(6) . 1_554 ?
S26 S35 3.442(6) . 1_554 ?
S27 S58 3.373(6) . 1_455 ?
S28 S37 3.519(7) . 1_554 ?
S35 N6 3.252(14) . 1_556 ?
S36 S45 3.462(6) . . ?
S38 S43 3.449(6) . . ?
S38 S47 3.305(6) . . ?
S46 S55 3.509(7) . 1_554 ?
S48 N3 3.053(15) . 1_564 ?
S48 S57 3.410(7) . 1_554 ?
H27A N5 2.6736 . . ?
H28A N6 2.5334 . . ?
H30A N4 2.6095 . 1_565 ?
H30B N2 2.6091 . 1_464 ?
H37A N7 2.5227 . 1_464 ?
H37B N5 2.6441 . . ?
H47A N1 2.7358 . . ?
H59B N3 2.6289 . 1_565 ?
