#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014622.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_2014622
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m34
_journal_page_last  m39
_publ_section_title
;
The effect of hydrogen-bonding anions on the structure of metal--sulfimide
complexes
;
loop_
_publ_author_name
  'Dale, Sophie H.'
  'Elsegood, Mark R. J.'
  'Holmes, Kathryn E.'
  'Kelly, Paul F.'
_chemical_formula_moiety  'C72 H66 Co N6 S6 2+, 2I -, C12 H11 N S, 2C2 H3 N'
_chemical_formula_sum  'C88 H83 Co I2 N9 S7'
_chemical_formula_iupac  '[Co (C12 H11 N S)6] I2, C12 H11 N S, 2C2 H3 N'
_chemical_formula_weight  1803.86
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  13.0776(6)
_cell_length_b  15.1667(7)
_cell_length_c  22.4675(11)
_cell_angle_alpha  73.557(2)
_cell_angle_beta  87.490(2)
_cell_angle_gamma  78.807(2)
_cell_volume  4192.5(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.429
_diffrn_ambient_temperature  150(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  I1 1.079886(12) 0.551999(11) 0.269873(8) 0.02930(5) Uani d . 1 . . I
  I2 0.423016(13) 0.961543(11) 0.233693(8) 0.03237(5) Uani d . 1 . . I
  Co1 0.75069(2) 0.75509(2) 0.251517(15) 0.01667(6) Uani d . 1 . . Co
  N1 0.78181(15) 0.60466(13) 0.27969(9) 0.0226(5) Uani d . 1 . . N
  H1A 0.8421(18) 0.5796(16) 0.2843(11) 0.027 Uiso d . 1 . . H
  S1 0.70815(4) 0.53517(4) 0.27689(3) 0.02112(13) Uani d . 1 . . S
  C1 0.72663(19) 0.43831(15) 0.34606(11) 0.0237(5) Uani d . 1 . . C
  C2 0.6392(2) 0.41314(17) 0.37786(12) 0.0318(6) Uani d . 1 . . C
  H2 0.5715 0.4454 0.3626 0.038 Uiso calc R 1 . . H
  C3 0.6512(3) 0.34017(19) 0.43241(13) 0.0434(8) Uani d . 1 . . C
  H3 0.5916 0.3213 0.4542 0.052 Uiso calc R 1 . . H
  C4 0.7494(3) 0.29537(19) 0.45481(13) 0.0493(9) Uani d . 1 . . C
  H4 0.7573 0.2464 0.4925 0.059 Uiso calc R 1 . . H
  C5 0.8367(2) 0.32085(19) 0.42301(14) 0.0471(8) Uani d . 1 . . C
  H5 0.9043 0.2890 0.4386 0.057 Uiso calc R 1 . . H
  C6 0.8256(2) 0.39324(17) 0.36818(12) 0.0360(7) Uani d . 1 . . C
  H6 0.8853 0.4115 0.3462 0.043 Uiso calc R 1 . . H
  C7 0.75808(18) 0.46968(15) 0.22271(11) 0.0235(5) Uani d . 1 . . C
  C8 0.7095(2) 0.39883(17) 0.21663(12) 0.0331(6) Uani d . 1 . . C
  H8 0.6510 0.3840 0.2414 0.040 Uiso calc R 1 . . H
  C9 0.7471(2) 0.35030(18) 0.17429(13) 0.0426(7) Uani d . 1 . . C
  H9 0.7139 0.3022 0.1696 0.051 Uiso calc R 1 . . H
  C10 0.8318(2) 0.3710(2) 0.13912(13) 0.0497(8) Uani d . 1 . . C
  H10 0.8578 0.3368 0.1104 0.060 Uiso calc R 1 . . H
  C11 0.8797(3) 0.4420(2) 0.14531(14) 0.0581(10) Uani d . 1 . . C
  H11 0.9389 0.4559 0.1211 0.070 Uiso calc R 1 . . H
  C12 0.8414(2) 0.49274(19) 0.18670(12) 0.0389(7) Uani d . 1 . . C
  H12 0.8726 0.5428 0.1901 0.047 Uiso calc R 1 . . H
  N2 0.87840(15) 0.74117(13) 0.31391(9) 0.0229(5) Uani d . 1 . . N
  H2A 0.9263(18) 0.7007(16) 0.3153(11) 0.027 Uiso d . 1 . . H
  S2 0.87493(5) 0.77682(4) 0.37357(3) 0.02192(13) Uani d . 1 . . S
  C13 0.99514(19) 0.81387(16) 0.38200(11) 0.0261(6) Uani d . 1 . . C
  C14 1.0884(2) 0.77220(18) 0.36223(12) 0.0330(6) Uani d . 1 . . C
  H14 1.0916 0.7206 0.3457 0.040 Uiso calc R 1 . . H
  C15 1.1780(2) 0.8067(2) 0.36685(12) 0.0421(7) Uani d . 1 . . C
  H15 1.2429 0.7788 0.3533 0.051 Uiso calc R 1 . . H
  C16 1.1723(2) 0.8815(2) 0.39105(14) 0.0483(8) Uani d . 1 . . C
  H16 1.2333 0.9058 0.3931 0.058 Uiso calc R 1 . . H
  C17 1.0790(2) 0.9217(2) 0.41236(15) 0.0538(9) Uani d . 1 . . C
  H17 1.0768 0.9713 0.4307 0.065 Uiso calc R 1 . . H
  C18 0.9883(2) 0.88928(18) 0.40696(13) 0.0428(7) Uani d . 1 . . C
  H18 0.9233 0.9178 0.4199 0.051 Uiso calc R 1 . . H
  C19 0.88432(17) 0.67963(16) 0.44313(10) 0.0238(5) Uani d . 1 . . C
  C20 0.89475(19) 0.69319(19) 0.50118(12) 0.0324(6) Uani d . 1 . . C
  H20 0.9030 0.7524 0.5047 0.039 Uiso calc R 1 . . H
  C21 0.89293(19) 0.6187(2) 0.55392(12) 0.0373(7) Uani d . 1 . . C
  H21 0.9007 0.6268 0.5938 0.045 Uiso calc R 1 . . H
  C22 0.87992(19) 0.53324(19) 0.54883(12) 0.0354(7) Uani d . 1 . . C
  H22 0.8798 0.4826 0.5852 0.042 Uiso calc R 1 . . H
  C23 0.86698(18) 0.52049(18) 0.49131(12) 0.0320(6) Uani d . 1 . . C
  H23 0.8565 0.4617 0.4882 0.038 Uiso calc R 1 . . H
  C24 0.86931(17) 0.59430(16) 0.43779(11) 0.0260(6) Uani d . 1 . . C
  H24 0.8607 0.5861 0.3981 0.031 Uiso calc R 1 . . H
  N3 0.86842(15) 0.74313(13) 0.18487(9) 0.0215(5) Uani d . 1 . . N
  H3A 0.9203(18) 0.7038(16) 0.1955(11) 0.026 Uiso d . 1 . . H
  S3 0.88835(4) 0.81500(4) 0.12140(3) 0.01893(12) Uani d . 1 . . S
  C25 1.00688(17) 0.85737(15) 0.12659(11) 0.0200(5) Uani d . 1 . . C
  C26 1.04848(18) 0.90879(16) 0.07313(11) 0.0270(6) Uani d . 1 . . C
  H26 1.0206 0.9150 0.0335 0.032 Uiso calc R 1 . . H
  C27 1.13159(19) 0.95100(17) 0.07843(12) 0.0326(6) Uani d . 1 . . C
  H27 1.1604 0.9871 0.0423 0.039 Uiso calc R 1 . . H
  C28 1.1724(2) 0.94060(17) 0.13626(12) 0.0334(6) Uani d . 1 . . C
  H28 1.2289 0.9700 0.1397 0.040 Uiso calc R 1 . . H
  C29 1.13133(19) 0.88746(17) 0.18927(12) 0.0325(6) Uani d . 1 . . C
  H29 1.1607 0.8793 0.2288 0.039 Uiso calc R 1 . . H
  C30 1.04717(18) 0.84607(16) 0.18456(11) 0.0246(5) Uani d . 1 . . C
  H30 1.0179 0.8106 0.2207 0.030 Uiso calc R 1 . . H
  C31 0.92745(17) 0.75186(15) 0.06516(10) 0.0191(5) Uani d . 1 . . C
  C32 1.00546(19) 0.67280(16) 0.07798(11) 0.0273(6) Uani d . 1 . . C
  H32 1.0462 0.6555 0.1149 0.033 Uiso calc R 1 . . H
  C33 1.0236(2) 0.61903(17) 0.03649(12) 0.0347(6) Uani d . 1 . . C
  H33 1.0771 0.5648 0.0448 0.042 Uiso calc R 1 . . H
  C34 0.9634(2) 0.64490(19) -0.01712(13) 0.0397(7) Uani d . 1 . . C
  H34 0.9748 0.6074 -0.0451 0.048 Uiso calc R 1 . . H
  C35 0.8875(2) 0.7240(2) -0.03013(12) 0.0388(7) Uani d . 1 . . C
  H35 0.8480 0.7419 -0.0675 0.047 Uiso calc R 1 . . H
  C36 0.86814(18) 0.77841(17) 0.01113(11) 0.0279(6) Uani d . 1 . . C
  H36 0.8150 0.8330 0.0024 0.034 Uiso calc R 1 . . H
  N4 0.63392(15) 0.76931(13) 0.31970(9) 0.0214(5) Uani d . 1 . . N
  H4A 0.5841(18) 0.8095(15) 0.3082(11) 0.026 Uiso d . 1 . . H
  S4 0.61435(4) 0.69340(4) 0.38111(3) 0.01968(13) Uani d . 1 . . S
  C37 0.57007(17) 0.75098(16) 0.43989(10) 0.0212(5) Uani d . 1 . . C
  C38 0.49092(19) 0.82937(16) 0.42818(11) 0.0281(6) Uani d . 1 . . C
  H38 0.4545 0.8513 0.3895 0.034 Uiso calc R 1 . . H
  C39 0.4657(2) 0.87521(18) 0.47369(12) 0.0361(7) Uani d . 1 . . C
  H39 0.4119 0.9292 0.4662 0.043 Uiso calc R 1 . . H
  C40 0.5186(2) 0.84257(19) 0.52987(13) 0.0365(7) Uani d . 1 . . C
  H40 0.5007 0.8743 0.5608 0.044 Uiso calc R 1 . . H
  C41 0.5967(2) 0.76493(19) 0.54153(12) 0.0356(6) Uani d . 1 . . C
  H41 0.6324 0.7430 0.5804 0.043 Uiso calc R 1 . . H
  C42 0.62361(18) 0.71811(17) 0.49608(11) 0.0270(6) Uani d . 1 . . C
  H42 0.6779 0.6645 0.5036 0.032 Uiso calc R 1 . . H
  C43 0.49848(17) 0.64915(15) 0.37330(11) 0.0204(5) Uani d . 1 . . C
  C44 0.45455(18) 0.59657(16) 0.42579(11) 0.0287(6) Uani d . 1 . . C
  H44 0.4809 0.5888 0.4661 0.034 Uiso calc R 1 . . H
  C45 0.3719(2) 0.55583(18) 0.41821(12) 0.0349(7) Uani d . 1 . . C
  H45 0.3412 0.5199 0.4536 0.042 Uiso calc R 1 . . H
  C46 0.3336(2) 0.56693(18) 0.35967(13) 0.0343(7) Uani d . 1 . . C
  H46 0.2771 0.5383 0.3550 0.041 Uiso calc R 1 . . H
  C47 0.3771(2) 0.61942(18) 0.30795(12) 0.0338(6) Uani d . 1 . . C
  H47 0.3500 0.6273 0.2678 0.041 Uiso calc R 1 . . H
  C48 0.46088(18) 0.66108(16) 0.31431(11) 0.0262(6) Uani d . 1 . . C
  H48 0.4915 0.6969 0.2788 0.031 Uiso calc R 1 . . H
  N5 0.62227(15) 0.76653(13) 0.19181(9) 0.0222(5) Uani d . 1 . . N
  H5A 0.5744(18) 0.8104(15) 0.1887(11) 0.027 Uiso d . 1 . . H
  S5 0.62370(5) 0.72650(4) 0.13421(3) 0.02145(13) Uani d . 1 . . S
  C49 0.61202(17) 0.82117(16) 0.06350(10) 0.0221(5) Uani d . 1 . . C
  C50 0.63294(17) 0.90619(16) 0.06546(11) 0.0242(5) Uani d . 1 . . C
  H50 0.6465 0.9163 0.1040 0.029 Uiso calc R 1 . . H
  C51 0.63394(17) 0.97701(17) 0.01014(12) 0.0286(6) Uani d . 1 . . C
  H51 0.6482 1.0358 0.0109 0.034 Uiso calc R 1 . . H
  C52 0.61411(18) 0.96171(18) -0.04584(12) 0.0329(6) Uani d . 1 . . C
  H52 0.6145 1.0101 -0.0834 0.039 Uiso calc R 1 . . H
  C53 0.59383(19) 0.87621(19) -0.04712(11) 0.0331(6) Uani d . 1 . . C
  H53 0.5809 0.8660 -0.0857 0.040 Uiso calc R 1 . . H
  C54 0.59214(18) 0.80549(18) 0.00727(11) 0.0292(6) Uani d . 1 . . C
  H54 0.5776 0.7469 0.0063 0.035 Uiso calc R 1 . . H
  C55 0.50372(18) 0.68799(16) 0.12955(10) 0.0232(5) Uani d . 1 . . C
  C56 0.4075(2) 0.74582(17) 0.12971(12) 0.0335(6) Uani d . 1 . . C
  H56 0.4036 0.8090 0.1298 0.040 Uiso calc R 1 . . H
  C57 0.3171(2) 0.71067(18) 0.12972(12) 0.0381(7) Uani d . 1 . . C
  H57 0.2509 0.7499 0.1295 0.046 Uiso calc R 1 . . H
  C58 0.3236(2) 0.61823(19) 0.13001(12) 0.0381(7) Uani d . 1 . . C
  H58 0.2617 0.5942 0.1300 0.046 Uiso calc R 1 . . H
  C59 0.4190(2) 0.56132(18) 0.13036(12) 0.0384(7) Uani d . 1 . . C
  H59 0.4229 0.4980 0.1307 0.046 Uiso calc R 1 . . H
  C60 0.5102(2) 0.59588(16) 0.13019(11) 0.0301(6) Uani d . 1 . . C
  H60 0.5762 0.5564 0.1305 0.036 Uiso calc R 1 . . H
  N6 0.72047(15) 0.90467(13) 0.22228(10) 0.0240(5) Uani d . 1 . . N
  H6A 0.6625(18) 0.9324(16) 0.2192(11) 0.029 Uiso d . 1 . . H
  S6 0.79926(4) 0.97018(4) 0.22449(3) 0.02124(13) Uani d . 1 . . S
  C61 0.78343(19) 1.06908(15) 0.15628(11) 0.0237(5) Uani d . 1 . . C
  C62 0.8732(2) 1.09388(17) 0.12667(12) 0.0314(6) Uani d . 1 . . C
  H62 0.9400 1.0623 0.1438 0.038 Uiso calc R 1 . . H
  C63 0.8641(3) 1.16541(19) 0.07173(13) 0.0439(8) Uani d . 1 . . C
  H63 0.9249 1.1834 0.0511 0.053 Uiso calc R 1 . . H
  C64 0.7672(3) 1.21033(19) 0.04711(13) 0.0459(8) Uani d . 1 . . C
  H64 0.7616 1.2590 0.0092 0.055 Uiso calc R 1 . . H
  C65 0.6777(2) 1.18561(18) 0.07681(14) 0.0464(8) Uani d . 1 . . C
  H65 0.6111 1.2173 0.0595 0.056 Uiso calc R 1 . . H
  C66 0.6858(2) 1.11420(17) 0.13200(12) 0.0348(6) Uani d . 1 . . C
  H66 0.6250 1.0966 0.1528 0.042 Uiso calc R 1 . . H
  C67 0.75929(18) 1.02965(15) 0.28354(11) 0.0224(5) Uani d . 1 . . C
  C68 0.79395(18) 1.11072(16) 0.28354(12) 0.0285(6) Uani d . 1 . . C
  H68 0.8317 1.1413 0.2493 0.034 Uiso calc R 1 . . H
  C69 0.77275(19) 1.14633(17) 0.33402(12) 0.0326(6) Uani d . 1 . . C
  H69 0.7951 1.2023 0.3341 0.039 Uiso calc R 1 . . H
  C70 0.71961(19) 1.10139(17) 0.38400(12) 0.0339(6) Uani d . 1 . . C
  H70 0.7074 1.1253 0.4190 0.041 Uiso calc R 1 . . H
  C71 0.68375(19) 1.02120(17) 0.38349(12) 0.0324(6) Uani d . 1 . . C
  H71 0.6460 0.9909 0.4178 0.039 Uiso calc R 1 . . H
  C72 0.70323(18) 0.98539(16) 0.33272(11) 0.0251(5) Uani d . 1 . . C
  H72 0.6782 0.9310 0.3318 0.030 Uiso calc R 1 . . H
  N7 1.18218(18) 0.43774(15) 0.13372(10) 0.0360(6) Uani d . 1 . . N
  H7A 1.159(2) 0.4561(18) 0.1643(12) 0.043 Uiso d . 1 . . H
  S7 1.24063(5) 0.33282(4) 0.15444(3) 0.03109(15) Uani d . 1 . . S
  C73 1.34309(18) 0.31352(16) 0.21095(11) 0.0252(5) Uani d . 1 . . C
  C74 1.42446(19) 0.23800(17) 0.21648(12) 0.0335(6) Uani d . 1 . . C
  H74 1.4264 0.1976 0.1908 0.040 Uiso calc R 1 . . H
  C75 1.50302(19) 0.22194(18) 0.25982(12) 0.0350(6) Uani d . 1 . . C
  H75 1.5589 0.1701 0.2642 0.042 Uiso calc R 1 . . H
  C76 1.49997(19) 0.28109(17) 0.29647(12) 0.0317(6) Uani d . 1 . . C
  H76 1.5538 0.2699 0.3262 0.038 Uiso calc R 1 . . H
  C77 1.41919(19) 0.35669(17) 0.29030(12) 0.0314(6) Uani d . 1 . . C
  H77 1.4178 0.3974 0.3157 0.038 Uiso calc R 1 . . H
  C78 1.34032(19) 0.37348(16) 0.24733(11) 0.0298(6) Uani d . 1 . . C
  H78 1.2848 0.4257 0.2429 0.036 Uiso calc R 1 . . H
  C79 1.16202(19) 0.25806(17) 0.20528(12) 0.0303(6) Uani d . 1 . . C
  C80 1.0892(2) 0.2927(2) 0.24359(16) 0.0558(9) Uani d . 1 . . C
  H80 1.0786 0.3569 0.2426 0.067 Uiso calc R 1 . . H
  C81 1.0322(2) 0.2337(2) 0.28327(18) 0.0701(11) Uani d . 1 . . C
  H81 0.9824 0.2570 0.3099 0.084 Uiso calc R 1 . . H
  C82 1.0477(2) 0.1399(2) 0.28424(17) 0.0585(9) Uani d . 1 . . C
  H82 1.0088 0.0989 0.3116 0.070 Uiso calc R 1 . . H
  C83 1.1193(2) 0.10706(19) 0.24547(15) 0.0498(8) Uani d . 1 . . C
  H83 1.1294 0.0431 0.2460 0.060 Uiso calc R 1 . . H
  C84 1.1766(2) 0.16518(18) 0.20589(13) 0.0419(7) Uani d . 1 . . C
  H84 1.2259 0.1417 0.1791 0.050 Uiso calc R 1 . . H
  N8 0.4789(3) 0.3767(2) 0.04876(15) 0.0751(9) Uani d . 1 . . N
  C85 0.4065(3) 0.4269(2) 0.02585(16) 0.0556(9) Uani d . 1 . . C
  C86 0.3147(3) 0.4907(3) -0.00287(16) 0.0785(11) Uani d . 1 . . C
  H86A 0.2636 0.5000 0.0291 0.118 Uiso calc R 1 . . H
  H86B 0.2847 0.4649 -0.0319 0.118 Uiso calc R 1 . . H
  H86C 0.3331 0.5509 -0.0254 0.118 Uiso calc R 1 . . H
  N9 0.7987(3) 0.9160(2) 0.54372(14) 0.0794(10) Uani d . 1 . . N
  C87 0.7534(3) 0.9005(2) 0.58872(15) 0.0490(8) Uani d . 1 . . C
  C88 0.6967(2) 0.8809(2) 0.64624(13) 0.0542(9) Uani d . 1 . . C
  H88A 0.7266 0.8183 0.6724 0.081 Uiso calc R 1 . . H
  H88B 0.6233 0.8836 0.6373 0.081 Uiso calc R 1 . . H
  H88C 0.7018 0.9276 0.6680 0.081 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  I1 0.02660(10) 0.03226(10) 0.02702(10) 0.00294(7) -0.00413(7) -0.01013(8)
  I2 0.02974(10) 0.03192(10) 0.03248(11) 0.00410(8) -0.00554(8) -0.01005(8)
  Co1 0.01862(14) 0.01768(15) 0.01479(14) -0.00603(11) 0.00221(11)
  -0.00485(12)
  N1 0.0209(11) 0.0201(11) 0.0283(12) -0.0066(9) 0.0023(10) -0.0075(9)
  S1 0.0209(3) 0.0193(3) 0.0233(3) -0.0052(2) 0.0029(3) -0.0055(3)
  C1 0.0304(14) 0.0213(12) 0.0233(14) -0.0109(11) 0.0026(11) -0.0088(11)
  C2 0.0398(16) 0.0269(14) 0.0323(16) -0.0123(12) 0.0099(13) -0.0117(12)
  C3 0.066(2) 0.0389(17) 0.0328(17) -0.0277(16) 0.0177(16) -0.0117(14)
  C4 0.096(3) 0.0319(16) 0.0236(16) -0.0290(18) -0.0084(17) -0.0002(13)
  C5 0.058(2) 0.0341(16) 0.046(2) -0.0123(15) -0.0239(16) 0.0012(14)
  C6 0.0372(17) 0.0273(14) 0.0400(17) -0.0111(12) -0.0072(13) 0.0005(13)
  C7 0.0282(14) 0.0219(12) 0.0205(13) -0.0052(10) -0.0022(11) -0.0056(10)
  C8 0.0417(17) 0.0310(14) 0.0314(16) -0.0177(13) 0.0059(13) -0.0099(12)
  C9 0.070(2) 0.0285(15) 0.0372(17) -0.0209(15) -0.0012(16) -0.0133(13)
  C10 0.074(2) 0.0463(18) 0.0426(19) -0.0195(17) 0.0147(17) -0.0305(16)
  C11 0.066(2) 0.074(2) 0.059(2) -0.0370(19) 0.0349(18) -0.0473(19)
  C12 0.0434(17) 0.0468(17) 0.0402(17) -0.0237(14) 0.0146(14) -0.0260(14)
  N2 0.0225(12) 0.0251(11) 0.0211(11) -0.0022(9) -0.0030(9) -0.0075(9)
  S2 0.0225(3) 0.0226(3) 0.0217(3) -0.0033(2) -0.0025(3) -0.0081(3)
  C13 0.0278(14) 0.0261(13) 0.0236(14) -0.0089(11) -0.0054(11) -0.0025(11)
  C14 0.0309(15) 0.0390(15) 0.0312(15) -0.0111(12) -0.0021(12) -0.0100(13)
  C15 0.0295(16) 0.0575(19) 0.0373(17) -0.0148(14) -0.0025(13) -0.0053(15)
  C16 0.0448(19) 0.0415(18) 0.057(2) -0.0233(15) -0.0172(16) 0.0016(16)
  C17 0.057(2) 0.0336(17) 0.075(2) -0.0133(15) -0.0222(18) -0.0156(16)
  C18 0.0399(17) 0.0322(15) 0.061(2) -0.0087(13) -0.0093(15) -0.0175(15)
  C19 0.0181(13) 0.0323(14) 0.0182(13) -0.0043(11) -0.0011(10) -0.0026(11)
  C20 0.0265(14) 0.0455(16) 0.0292(15) -0.0117(12) -0.0018(12) -0.0132(13)
  C21 0.0268(15) 0.0629(19) 0.0211(14) -0.0106(14) -0.0023(11) -0.0080(14)
  C22 0.0216(15) 0.0471(17) 0.0280(16) -0.0043(13) 0.0015(12) 0.0028(13)
  C23 0.0242(15) 0.0322(15) 0.0351(16) -0.0035(12) 0.0048(12) -0.0044(13)
  C24 0.0202(13) 0.0300(14) 0.0250(14) -0.0020(11) 0.0017(11) -0.0053(12)
  N3 0.0192(11) 0.0239(11) 0.0194(11) -0.0039(8) 0.0029(9) -0.0033(9)
  S3 0.0178(3) 0.0213(3) 0.0173(3) -0.0032(2) 0.0011(2) -0.0052(3)
  C25 0.0188(13) 0.0194(12) 0.0237(13) -0.0053(10) 0.0023(10) -0.0085(11)
  C26 0.0281(15) 0.0288(14) 0.0236(14) -0.0089(11) 0.0035(11) -0.0048(11)
  C27 0.0315(16) 0.0314(15) 0.0348(16) -0.0133(12) 0.0082(13) -0.0053(13)
  C28 0.0278(15) 0.0331(15) 0.0452(18) -0.0144(12) 0.0040(13) -0.0153(14)
  C29 0.0332(16) 0.0368(15) 0.0320(16) -0.0085(12) -0.0026(12) -0.0153(13)
  C30 0.0253(14) 0.0261(13) 0.0242(14) -0.0071(11) 0.0035(11) -0.0090(11)
  C31 0.0186(12) 0.0216(12) 0.0181(12) -0.0066(10) 0.0044(10) -0.0060(10)
  C32 0.0304(15) 0.0286(14) 0.0204(14) -0.0019(11) 0.0005(11) -0.0056(11)
  C33 0.0379(16) 0.0258(14) 0.0373(17) 0.0003(12) 0.0106(13) -0.0099(13)
  C34 0.0475(18) 0.0452(17) 0.0368(17) -0.0127(14) 0.0111(14) -0.0268(15)
  C35 0.0374(17) 0.0572(19) 0.0275(15) -0.0092(14) -0.0044(12) -0.0199(14)
  C36 0.0229(14) 0.0365(15) 0.0248(14) -0.0054(11) 0.0008(11) -0.0095(12)
  N4 0.0198(11) 0.0236(11) 0.0194(11) -0.0037(8) 0.0019(9) -0.0041(9)
  S4 0.0180(3) 0.0232(3) 0.0181(3) -0.0046(2) 0.0019(2) -0.0059(3)
  C37 0.0202(13) 0.0280(13) 0.0188(13) -0.0100(10) 0.0050(10) -0.0092(11)
  C38 0.0276(14) 0.0311(14) 0.0241(14) -0.0020(11) 0.0006(11) -0.0076(12)
  C39 0.0358(16) 0.0367(16) 0.0368(17) -0.0024(13) 0.0083(13) -0.0162(13)
  C40 0.0355(16) 0.0486(17) 0.0372(17) -0.0134(14) 0.0108(13) -0.0288(14)
  C41 0.0325(16) 0.0544(18) 0.0246(15) -0.0108(13) -0.0005(12) -0.0170(13)
  C42 0.0221(14) 0.0356(14) 0.0231(14) -0.0049(11) 0.0014(11) -0.0084(12)
  C43 0.0170(12) 0.0216(12) 0.0237(13) -0.0050(10) 0.0035(10) -0.0076(11)
  C44 0.0303(15) 0.0338(14) 0.0245(14) -0.0122(12) 0.0045(12) -0.0083(12)
  C45 0.0333(16) 0.0371(16) 0.0359(17) -0.0179(13) 0.0101(13) -0.0067(13)
  C46 0.0280(15) 0.0373(16) 0.0450(18) -0.0163(12) 0.0041(13) -0.0172(14)
  C47 0.0336(16) 0.0431(16) 0.0291(16) -0.0104(13) -0.0020(12) -0.0147(13)
  C48 0.0256(14) 0.0302(14) 0.0235(14) -0.0085(11) 0.0024(11) -0.0067(11)
  N5 0.0204(11) 0.0247(11) 0.0221(11) -0.0018(8) -0.0007(9) -0.0089(9)
  S5 0.0226(3) 0.0219(3) 0.0204(3) -0.0044(2) -0.0010(3) -0.0066(3)
  C49 0.0176(13) 0.0267(13) 0.0209(13) -0.0035(10) 0.0002(10) -0.0052(11)
  C50 0.0181(13) 0.0297(14) 0.0239(14) -0.0029(11) 0.0028(11) -0.0076(11)
  C51 0.0184(13) 0.0284(14) 0.0359(16) -0.0036(11) 0.0054(12) -0.0054(12)
  C52 0.0204(14) 0.0390(16) 0.0296(16) -0.0032(12) 0.0041(12) 0.0036(13)
  C53 0.0252(14) 0.0531(18) 0.0180(14) -0.0051(13) -0.0005(11) -0.0067(13)
  C54 0.0294(15) 0.0367(15) 0.0236(14) -0.0096(12) 0.0016(11) -0.0099(12)
  C55 0.0288(14) 0.0230(13) 0.0194(13) -0.0092(11) -0.0034(10) -0.0051(11)
  C56 0.0324(16) 0.0256(14) 0.0440(17) -0.0092(12) -0.0033(13) -0.0091(13)
  C57 0.0304(16) 0.0386(16) 0.0457(18) -0.0095(13) -0.0035(13) -0.0096(14)
  C58 0.0387(17) 0.0449(17) 0.0364(17) -0.0252(14) -0.0007(13) -0.0090(14)
  C59 0.0545(19) 0.0299(15) 0.0382(17) -0.0229(14) 0.0042(14) -0.0120(13)
  C60 0.0377(16) 0.0249(13) 0.0288(15) -0.0083(11) 0.0010(12) -0.0076(11)
  N6 0.0246(12) 0.0197(11) 0.0289(12) -0.0051(9) 0.0025(10) -0.0085(9)
  S6 0.0198(3) 0.0189(3) 0.0251(3) -0.0041(2) 0.0027(3) -0.0063(3)
  C61 0.0314(15) 0.0182(12) 0.0227(14) -0.0067(10) 0.0022(11) -0.0066(11)
  C62 0.0361(16) 0.0283(14) 0.0322(16) -0.0106(12) 0.0114(12) -0.0110(12)
  C63 0.065(2) 0.0356(16) 0.0361(18) -0.0232(16) 0.0222(16) -0.0121(14)
  C64 0.084(3) 0.0300(16) 0.0259(17) -0.0235(17) -0.0009(17) -0.0027(13)
  C65 0.061(2) 0.0293(16) 0.0444(19) -0.0052(15) -0.0224(16) -0.0027(14)
  C66 0.0371(16) 0.0284(14) 0.0379(17) -0.0091(12) -0.0032(13) -0.0056(13)
  C67 0.0210(13) 0.0219(12) 0.0244(14) -0.0017(10) -0.0015(10) -0.0079(11)
  C68 0.0270(14) 0.0285(14) 0.0335(15) -0.0089(11) 0.0004(12) -0.0117(12)
  C69 0.0307(15) 0.0288(14) 0.0442(17) -0.0081(12) -0.0025(13) -0.0175(13)
  C70 0.0326(15) 0.0379(15) 0.0345(16) -0.0022(12) -0.0004(12) -0.0185(13)
  C71 0.0329(15) 0.0347(15) 0.0294(15) -0.0060(12) 0.0056(12) -0.0100(12)
  C72 0.0247(13) 0.0241(13) 0.0275(14) -0.0049(10) 0.0009(11) -0.0085(11)
  N7 0.0386(14) 0.0336(13) 0.0306(14) -0.0002(11) -0.0089(11) -0.0038(11)
  S7 0.0334(4) 0.0323(4) 0.0285(4) -0.0039(3) -0.0063(3) -0.0107(3)
  C73 0.0254(13) 0.0244(13) 0.0249(14) -0.0057(10) -0.0014(11) -0.0046(11)
  C74 0.0336(15) 0.0343(15) 0.0369(16) -0.0021(12) -0.0007(13) -0.0197(13)
  C75 0.0251(14) 0.0346(15) 0.0438(17) 0.0003(12) -0.0002(12) -0.0124(13)
  C76 0.0294(15) 0.0354(15) 0.0295(15) -0.0107(12) -0.0051(11) -0.0039(12)
  C77 0.0322(15) 0.0306(14) 0.0350(16) -0.0033(12) -0.0050(12) -0.0157(12)
  C78 0.0298(15) 0.0246(13) 0.0346(16) -0.0013(11) -0.0043(12) -0.0093(12)
  C79 0.0265(14) 0.0265(13) 0.0380(16) -0.0030(11) -0.0094(12) -0.0093(12)
  C80 0.0408(18) 0.0304(16) 0.096(3) -0.0066(14) 0.0196(18) -0.0196(17)
  C81 0.042(2) 0.045(2) 0.118(3) -0.0115(16) 0.036(2) -0.019(2)
  C82 0.0326(18) 0.0409(19) 0.095(3) -0.0139(15) -0.0026(18) -0.0018(18)
  C83 0.057(2) 0.0263(16) 0.067(2) -0.0121(15) -0.0175(18) -0.0094(16)
  C84 0.0497(19) 0.0332(16) 0.0435(18) -0.0023(14) -0.0145(15) -0.0135(14)
  N8 0.081(2) 0.0545(19) 0.092(3) 0.0028(17) -0.001(2) -0.0345(18)
  C85 0.062(2) 0.054(2) 0.056(2) -0.0091(18) 0.0131(19) -0.0273(19)
  C86 0.065(3) 0.096(3) 0.063(3) 0.002(2) 0.007(2) -0.016(2)
  N9 0.101(3) 0.096(2) 0.067(2) -0.062(2) 0.027(2) -0.039(2)
  C87 0.056(2) 0.053(2) 0.047(2) -0.0271(17) -0.0029(17) -0.0185(17)
  C88 0.065(2) 0.071(2) 0.0349(18) -0.0336(19) -0.0016(16) -0.0129(17)
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
  Co1 N1 . 2.1486(19) Y
  Co1 N2 . 2.1679(19) Y
  Co1 N3 . 2.1187(19) Y
  Co1 N4 . 2.1400(19) Y
  Co1 N5 . 2.1454(19) Y
  Co1 N6 . 2.1367(19) Y
  N1 S1 . 1.5746(19) ?
  N1 H1A . 0.80(2) ?
  S1 C1 . 1.798(2) ?
  S1 C7 . 1.805(2) ?
  C1 C2 . 1.381(3) ?
  C1 C6 . 1.382(3) ?
  C2 C3 . 1.390(3) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.374(4) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.381(4) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.390(3) ?
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
  C7 C12 . 1.369(3) ?
  C7 C8 . 1.390(3) ?
  C8 C9 . 1.380(3) ?
  C8 H8 . 0.9500 ?
  C9 C10 . 1.367(4) ?
  C9 H9 . 0.9500 ?
  C10 C11 . 1.388(4) ?
  C10 H10 . 0.9500 ?
  C11 C12 . 1.386(3) ?
  C11 H11 . 0.9500 ?
  C12 H12 . 0.9500 ?
  N2 S2 . 1.5768(19) ?
  N2 H2A . 0.78(2) ?
  S2 C13 . 1.803(2) ?
  S2 C19 . 1.809(2) ?
  C13 C14 . 1.377(3) ?
  C13 C18 . 1.396(3) ?
  C14 C15 . 1.391(3) ?
  C14 H14 . 0.9500 ?
  C15 C16 . 1.378(4) ?
  C15 H15 . 0.9500 ?
  C16 C17 . 1.384(4) ?
  C16 H16 . 0.9500 ?
  C17 C18 . 1.390(4) ?
  C17 H17 . 0.9500 ?
  C18 H18 . 0.9500 ?
  C19 C24 . 1.384(3) ?
  C19 C20 . 1.393(3) ?
  C20 C21 . 1.390(3) ?
  C20 H20 . 0.9500 ?
  C21 C22 . 1.376(3) ?
  C21 H21 . 0.9500 ?
  C22 C23 . 1.382(3) ?
  C22 H22 . 0.9500 ?
  C23 C24 . 1.396(3) ?
  C23 H23 . 0.9500 ?
  C24 H24 . 0.9500 ?
  N3 S3 . 1.577(2) ?
  N3 H3A . 0.81(2) ?
  S3 C31 . 1.793(2) ?
  S3 C25 . 1.809(2) ?
  C25 C30 . 1.379(3) ?
  C25 C26 . 1.387(3) ?
  C26 C27 . 1.389(3) ?
  C26 H26 . 0.9500 ?
  C27 C28 . 1.382(3) ?
  C27 H27 . 0.9500 ?
  C28 C29 . 1.388(3) ?
  C28 H28 . 0.9500 ?
  C29 C30 . 1.390(3) ?
  C29 H29 . 0.9500 ?
  C30 H30 . 0.9500 ?
  C31 C32 . 1.384(3) ?
  C31 C36 . 1.386(3) ?
  C32 C33 . 1.388(3) ?
  C32 H32 . 0.9500 ?
  C33 C34 . 1.386(4) ?
  C33 H33 . 0.9500 ?
  C34 C35 . 1.369(4) ?
  C34 H34 . 0.9500 ?
  C35 C36 . 1.391(3) ?
  C35 H35 . 0.9500 ?
  C36 H36 . 0.9500 ?
  N4 S4 . 1.574(2) ?
  N4 H4A . 0.80(2) ?
  S4 C37 . 1.798(2) ?
  S4 C43 . 1.806(2) ?
  C37 C42 . 1.385(3) ?
  C37 C38 . 1.387(3) ?
  C38 C39 . 1.386(3) ?
  C38 H38 . 0.9500 ?
  C39 C40 . 1.381(4) ?
  C39 H39 . 0.9500 ?
  C40 C41 . 1.371(3) ?
  C40 H40 . 0.9500 ?
  C41 C42 . 1.397(3) ?
  C41 H41 . 0.9500 ?
  C42 H42 . 0.9500 ?
  C43 C48 . 1.385(3) ?
  C43 C44 . 1.394(3) ?
  C44 C45 . 1.383(3) ?
  C44 H44 . 0.9500 ?
  C45 C46 . 1.382(3) ?
  C45 H45 . 0.9500 ?
  C46 C47 . 1.379(3) ?
  C46 H46 . 0.9500 ?
  C47 C48 . 1.398(3) ?
  C47 H47 . 0.9500 ?
  C48 H48 . 0.9500 ?
  N5 S5 . 1.5754(19) ?
  N5 H5A . 0.81(2) ?
  S5 C55 . 1.794(2) ?
  S5 C49 . 1.804(2) ?
  C49 C50 . 1.382(3) ?
  C49 C54 . 1.394(3) ?
  C50 C51 . 1.395(3) ?
  C50 H50 . 0.9500 ?
  C51 C52 . 1.386(3) ?
  C51 H51 . 0.9500 ?
  C52 C53 . 1.381(3) ?
  C52 H52 . 0.9500 ?
  C53 C54 . 1.382(3) ?
  C53 H53 . 0.9500 ?
  C54 H54 . 0.9500 ?
  C55 C60 . 1.379(3) ?
  C55 C56 . 1.387(3) ?
  C56 C57 . 1.388(3) ?
  C56 H56 . 0.9500 ?
  C57 C58 . 1.386(3) ?
  C57 H57 . 0.9500 ?
  C58 C59 . 1.371(4) ?
  C58 H58 . 0.9500 ?
  C59 C60 . 1.392(3) ?
  C59 H59 . 0.9500 ?
  C60 H60 . 0.9500 ?
  N6 S6 . 1.5750(19) ?
  N6 H6A . 0.79(2) ?
  S6 C61 . 1.802(2) ?
  S6 C67 . 1.811(2) ?
  C61 C66 . 1.380(3) ?
  C61 C62 . 1.387(3) ?
  C62 C63 . 1.385(3) ?
  C62 H62 . 0.9500 ?
  C63 C64 . 1.374(4) ?
  C63 H63 . 0.9500 ?
  C64 C65 . 1.384(4) ?
  C64 H64 . 0.9500 ?
  C65 C66 . 1.389(3) ?
  C65 H65 . 0.9500 ?
  C66 H66 . 0.9500 ?
  C67 C72 . 1.382(3) ?
  C67 C68 . 1.391(3) ?
  C68 C69 . 1.384(3) ?
  C68 H68 . 0.9500 ?
  C69 C70 . 1.375(3) ?
  C69 H69 . 0.9500 ?
  C70 C71 . 1.389(3) ?
  C70 H70 . 0.9500 ?
  C71 C72 . 1.390(3) ?
  C71 H71 . 0.9500 ?
  C72 H72 . 0.9500 ?
  N7 S7 . 1.573(2) ?
  N7 H7A . 0.84(2) ?
  S7 C79 . 1.807(3) ?
  S7 C73 . 1.811(2) ?
  C73 C78 . 1.379(3) ?
  C73 C74 . 1.385(3) ?
  C74 C75 . 1.385(3) ?
  C74 H74 . 0.9500 ?
  C75 C76 . 1.373(3) ?
  C75 H75 . 0.9500 ?
  C76 C77 . 1.379(3) ?
  C76 H76 . 0.9500 ?
  C77 C78 . 1.381(3) ?
  C77 H77 . 0.9500 ?
  C78 H78 . 0.9500 ?
  C79 C84 . 1.381(3) ?
  C79 C80 . 1.383(4) ?
  C80 C81 . 1.379(4) ?
  C80 H80 . 0.9500 ?
  C81 C82 . 1.391(4) ?
  C81 H81 . 0.9500 ?
  C82 C83 . 1.370(4) ?
  C82 H82 . 0.9500 ?
  C83 C84 . 1.372(4) ?
  C83 H83 . 0.9500 ?
  C84 H84 . 0.9500 ?
  N8 C85 . 1.133(4) ?
  C85 C86 . 1.435(4) ?
  C86 H86A . 0.9800 ?
  C86 H86B . 0.9800 ?
  C86 H86C . 0.9800 ?
  N9 C87 . 1.138(4) ?
  C87 C88 . 1.447(4) ?
  C88 H88A . 0.9800 ?
  C88 H88B . 0.9800 ?
  C88 H88C . 0.9800 ?