#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/07/4300753.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_4300753
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0521325
_journal_year                    2006
_chemical_formula_sum            'C76 H78 Cl4 Co4 N16 O36'
_chemical_formula_weight         2169.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.760(5)
_cell_angle_beta                 92.809(5)
_cell_angle_gamma                108.004(5)
_cell_formula_units_Z            2
_cell_length_a                   16.230(5)
_cell_length_b                   17.229(5)
_cell_length_c                   17.339(5)
_cell_measurement_temperature    85(2)
_cell_volume                     4364(2)
_diffrn_ambient_temperature      85(2)
_exptl_crystal_density_diffrn    1.651
_cod_database_code               4300753
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
Co1 Co -0.29854(2) -1.09371(2) -0.29621(2) 0.01105(8) Uani 1 1 d . . .
Co2 Co -0.73720(2) -1.30057(2) -0.16000(2) 0.01182(8) Uani 1 1 d . . .
Co3 Co -0.29348(2) -0.64571(2) -0.30603(2) 0.01093(8) Uani 1 1 d . . .
Co4 Co -0.26788(2) -1.20125(2) 0.13873(2) 0.01107(8) Uani 1 1 d . . .
Cl1 Cl -0.15559(4) -0.88294(4) -0.52363(4) 0.01816(14) Uani 1 1 d . . .
Cl2 Cl -0.04807(4) -0.74318(4) -0.13957(4) 0.01830(14) Uani 1 1 d . . .
Cl3 Cl 0.07322(5) -0.74501(4) 0.15412(4) 0.02216(15) Uani 1 1 d . . .
Cl4 Cl 0.17895(7) -0.62412(5) -0.48510(5) 0.0446(2) Uani 1 1 d . . .
O17 O -0.06148(13) -0.83308(12) -0.15701(12) 0.0234(4) Uani 1 1 d . . .
O19 O 0.03656(13) -0.69265(13) -0.09154(12) 0.0259(5) Uani 1 1 d . . .
O5 O -0.64467(12) -1.20573(11) -0.16922(11) 0.0157(4) Uani 1 1 d . . .
O6 O -0.65550(13) -1.07415(12) -0.11420(12) 0.0242(4) Uani 1 1 d . . .
O9 O -0.43362(13) -0.83123(12) -0.26977(11) 0.0224(4) Uani 1 1 d . . .
O14 O -0.15186(14) -0.89788(14) -0.60914(12) 0.0287(5) Uani 1 1 d . . .
O3 O -0.47406(12) -1.26512(12) -0.27310(11) 0.0196(4) Uani 1 1 d . . .
O4 O -0.75541(11) -1.19620(11) -0.10755(10) 0.0155(4) Uani 1 1 d . . .
O7 O -0.30164(11) -0.75361(11) -0.29213(10) 0.0144(4) Uani 1 1 d . . .
O11 O -0.36559(11) -1.29552(11) 0.14207(10) 0.0145(4) Uani 1 1 d . . .
O10 O -0.25501(11) -1.30753(11) 0.08116(10) 0.0144(4) Uani 1 1 d . . .
O1 O -0.33485(11) -1.20886(11) -0.29452(10) 0.0145(4) Uani 1 1 d . . .
O18 O -0.11532(14) -0.72195(14) -0.09579(14) 0.0315(5) Uani 1 1 d . . .
O30 O -0.45596(17) -0.49997(15) -0.09624(14) 0.0306(5) Uani 1 1 d . . .
O15 O -0.24247(14) -0.92970(15) -0.51320(14) 0.0366(5) Uani 1 1 d . . .
O31 O -0.56193(15) -0.66802(14) -0.27184(12) 0.0232(5) Uani 1 1 d . . .
O2 O -0.41496(11) -1.12740(11) -0.27132(10) 0.0151(4) Uani 1 1 d . . .
O12 O -0.36469(13) -1.42895(12) 0.07618(12) 0.0241(5) Uani 1 1 d . . .
O20 O -0.05260(15) -0.72401(14) -0.21505(13) 0.0325(5) Uani 1 1 d . . .
O16 O -0.13680(17) -0.79359(14) -0.48322(15) 0.0433(6) Uani 1 1 d . . .
N1 N -0.28090(14) -0.97700(14) -0.29564(12) 0.0131(4) Uani 1 1 d . . .
N11 N -0.25702(13) -0.58161(13) -0.19321(13) 0.0136(5) Uani 1 1 d . . .
N14 N -0.16484(14) -1.11897(13) 0.12565(12) 0.0123(4) Uani 1 1 d . . .
O8 O -0.40666(11) -0.70051(11) -0.28498(10) 0.0156(4) Uani 1 1 d . . .
N4 N -0.34685(13) -1.12532(14) -0.40812(13) 0.0138(5) Uani 1 1 d . . .
O32 O -0.43714(14) -1.00579(16) -0.66860(14) 0.0282(5) Uani 1 1 d . . .
O24 O 0.09576(16) -0.65524(14) 0.16856(16) 0.0452(7) Uani 1 1 d . . .
N8 N -0.79714(14) -1.31436(14) -0.26331(13) 0.0159(5) Uani 1 1 d . . .
N6 N -0.83746(14) -1.38266(14) -0.14266(12) 0.0136(5) Uani 1 1 d . . .
N2 N -0.18384(14) -1.07775(14) -0.32214(12) 0.0136(5) Uani 1 1 d . . .
N5 N -0.70218(14) -1.39682(14) -0.21875(13) 0.0139(5) Uani 1 1 d . . .
O13 O -0.09399(15) -0.91338(17) -0.49030(13) 0.0396(6) Uani 1 1 d . . .
C62 C -0.15756(17) -1.03593(16) 0.16199(15) 0.0138(5) Uani 1 1 d . . .
C33 C -0.69789(18) -1.39183(18) -0.30332(15) 0.0179(6) Uani 1 1 d . . .
H33A H -0.7040 -1.4479 -0.3410 0.021 Uiso 1 1 calc R . .
H33B H -0.6417 -1.3514 -0.3053 0.021 Uiso 1 1 calc R . .
N13 N -0.30038(14) -1.10486(14) 0.20048(13) 0.0141(5) Uani 1 1 d . . .
C2 C -0.14214(17) -1.00058(17) -0.33019(15) 0.0157(6) Uani 1 1 d . . .
N15 N -0.21100(14) -1.19382(13) 0.24174(13) 0.0137(5) Uani 1 1 d . . .
C67 C -0.30589(18) -1.11233(17) 0.28428(15) 0.0159(6) Uani 1 1 d . . .
H67A H -0.3627 -1.1523 0.2854 0.019 Uiso 1 1 calc R . .
H67B H -0.2989 -1.0567 0.3233 0.019 Uiso 1 1 calc R . .
N7 N -0.66930(14) -1.30086(13) -0.06662(13) 0.0136(5) Uani 1 1 d . . .
N9 N -0.30930(14) -0.54259(14) -0.31681(13) 0.0151(5) Uani 1 1 d . . .
O26 O 0.15111(17) -0.60292(19) -0.40926(17) 0.0662(9) Uani 1 1 d . . .
O22 O -0.00850(15) -0.78956(14) 0.09982(16) 0.0433(6) Uani 1 1 d . . .
N16 N -0.33265(13) -1.19530(13) 0.04676(13) 0.0130(5) Uani 1 1 d . . .
N12 N -0.33478(13) -0.69531(13) -0.42042(13) 0.0129(4) Uani 1 1 d . . .
C19 C -0.41229(17) -1.20525(17) -0.27923(15) 0.0149(6) Uani 1 1 d . . .
C58 C -0.32737(17) -0.76796(16) -0.46963(16) 0.0153(5) Uani 1 1 d . . .
H58 H -0.2984 -0.7978 -0.4483 0.018 Uiso 1 1 calc R . .
C4 C -0.01561(19) -1.0394(2) -0.35648(17) 0.0254(7) Uani 1 1 d . . .
H4 H 0.0415 -1.0263 -0.3681 0.030 Uiso 1 1 calc R . .
C74 C -0.38623(16) -1.14904(16) 0.06687(16) 0.0146(5) Uani 1 1 d . . .
N10 N -0.17744(14) -0.60280(13) -0.32774(12) 0.0126(4) Uani 1 1 d . . .
C28 C -0.61590(17) -1.34800(16) -0.08494(16) 0.0147(5) Uani 1 1 d . . .
N3 N -0.25156(14) -1.04366(14) -0.18322(13) 0.0133(5) Uani 1 1 d . . .
C24 C -0.97614(18) -1.51143(18) -0.12380(17) 0.0211(6) Uani 1 1 d . . .
H24 H -1.0228 -1.5551 -0.1167 0.025 Uiso 1 1 calc R . .
O27 O 0.2494(2) -0.54948(16) -0.49058(15) 0.0537(7) Uani 1 1 d . . .
C54 C -0.37455(16) -0.64953(17) -0.45020(16) 0.0142(5) Uani 1 1 d . . .
C7 C -0.28367(18) -0.92622(17) -0.21026(15) 0.0163(6) Uani 1 1 d . . .
H7A H -0.3437 -0.9308 -0.2032 0.020 Uiso 1 1 calc R . .
H7B H -0.2499 -0.8660 -0.1997 0.020 Uiso 1 1 calc R . .
C14 C -0.37100(16) -1.06334(17) -0.42589(16) 0.0153(6) Uani 1 1 d . . .
C53 C -0.38193(18) -0.57228(17) -0.38709(16) 0.0173(6) Uani 1 1 d . . .
H53A H -0.4383 -0.5872 -0.3684 0.021 Uiso 1 1 calc R . .
H53B H -0.3773 -0.5265 -0.4104 0.021 Uiso 1 1 calc R . .
C68 C -0.23451(17) -1.14402(16) 0.30617(16) 0.0151(5) Uani 1 1 d . . .
C70 C -0.13710(19) -1.16746(18) 0.39736(17) 0.0228(6) Uani 1 1 d . . .
H70 H -0.1122 -1.1589 0.4499 0.027 Uiso 1 1 calc R . .
C39 C -0.68330(18) -1.15304(17) -0.12914(16) 0.0174(6) Uani 1 1 d . . .
C22 C -0.84126(17) -1.46539(16) -0.17331(15) 0.0136(5) Uani 1 1 d . . .
C46 C -0.11952(17) -0.64443(18) -0.33368(15) 0.0158(6) Uani 1 1 d . . .
H46 H -0.1350 -0.6976 -0.3250 0.019 Uiso 1 1 calc R . .
C17 C -0.40110(18) -1.21845(18) -0.54310(16) 0.0209(6) Uani 1 1 d . . .
H17 H -0.4111 -1.2715 -0.5824 0.025 Uiso 1 1 calc R . .
C48 C -0.27853(17) -0.50923(17) -0.17047(16) 0.0162(6) Uani 1 1 d . . .
C42 C -0.15629(17) -0.52546(17) -0.33969(15) 0.0169(6) Uani 1 1 d . . .
C3 C -0.05733(18) -0.97952(19) -0.34654(17) 0.0219(6) Uani 1 1 d . . .
H3 H -0.0286 -0.9255 -0.3508 0.026 Uiso 1 1 calc R . .
C11 C -0.19242(17) -1.04015(18) -0.05407(16) 0.0178(6) Uani 1 1 d . . .
H11 H -0.1748 -1.0684 -0.0215 0.021 Uiso 1 1 calc R . .
O23 O 0.13949(18) -0.7747(2) 0.11834(18) 0.0619(8) Uani 1 1 d . . .
C61 C -0.23284(17) -1.02103(16) 0.20229(16) 0.0165(6) Uani 1 1 d . . .
H61A H -0.2599 -0.9914 0.1747 0.020 Uiso 1 1 calc R . .
H61B H -0.2117 -0.9845 0.2584 0.020 Uiso 1 1 calc R . .
C51 C -0.18730(17) -0.54783(18) -0.05866(16) 0.0177(6) Uani 1 1 d . . .
H51 H -0.1573 -0.5625 -0.0211 0.021 Uiso 1 1 calc R . .
C38 C -0.85981(18) -1.28200(18) -0.27620(17) 0.0202(6) Uani 1 1 d . . .
H38 H -0.8788 -1.2505 -0.2319 0.024 Uiso 1 1 calc R . .
C13 C -0.35554(18) -0.98428(17) -0.35458(16) 0.0175(6) Uani 1 1 d . . .
H13A H -0.4078 -0.9885 -0.3289 0.021 Uiso 1 1 calc R . .
H13B H -0.3414 -0.9338 -0.3723 0.021 Uiso 1 1 calc R . .
C72 C -0.15119(17) -1.22986(17) 0.25328(17) 0.0172(6) Uani 1 1 d . . .
H72 H -0.1345 -1.2630 0.2084 0.021 Uiso 1 1 calc R . .
C52 C -0.21199(16) -0.60065(17) -0.13884(15) 0.0139(5) Uani 1 1 d . . .
H52 H -0.1970 -0.6502 -0.1552 0.017 Uiso 1 1 calc R . .
C77 C -0.38302(18) -1.22776(18) -0.09341(16) 0.0193(6) Uani 1 1 d . . .
H77 H -0.3822 -1.2562 -0.1477 0.023 Uiso 1 1 calc R . .
C57 C -0.36177(18) -0.79937(18) -0.55129(16) 0.0184(6) Uani 1 1 d . . .
H57 H -0.3572 -0.8504 -0.5847 0.022 Uiso 1 1 calc R . .
O25 O 0.2146(3) -0.6902(2) -0.4896(3) 0.1148(18) Uani 1 1 d . . .
C49 C -0.25365(18) -0.45370(18) -0.09158(17) 0.0209(6) Uani 1 1 d . . .
H49 H -0.2678 -0.4036 -0.0767 0.025 Uiso 1 1 calc R . .
C79 C -0.33048(17) -1.35027(17) 0.09782(15) 0.0158(6) Uani 1 1 d . . .
C26 C -0.90156(17) -1.36307(18) -0.10453(16) 0.0166(6) Uani 1 1 d . . .
H26 H -0.8984 -1.3058 -0.0849 0.020 Uiso 1 1 calc R . .
C15 C -0.41071(17) -1.07709(18) -0.50345(16) 0.0192(6) Uani 1 1 d . . .
H15 H -0.4263 -1.0340 -0.5159 0.023 Uiso 1 1 calc R . .
C69 C -0.19772(18) -1.12910(18) 0.38497(16) 0.0198(6) Uani 1 1 d . . .
H69 H -0.2135 -1.0938 0.4290 0.024 Uiso 1 1 calc R . .
C8 C -0.24622(17) -0.96046(17) -0.15157(15) 0.0147(5) Uani 1 1 d . . .
C27 C -0.61404(17) -1.38177(17) -0.17479(16) 0.0169(6) Uani 1 1 d . . .
H27A H -0.5689 -1.3403 -0.1911 0.020 Uiso 1 1 calc R . .
H27B H -0.6014 -1.4352 -0.1878 0.020 Uiso 1 1 calc R . .
C47 C -0.33363(19) -0.49987(18) -0.23699(16) 0.0202(6) Uani 1 1 d . . .
H47A H -0.3227 -0.4394 -0.2299 0.024 Uiso 1 1 calc R . .
H47B H -0.3953 -0.5270 -0.2357 0.024 Uiso 1 1 calc R . .
C25 C -0.97244(18) -1.42643(18) -0.09386(17) 0.0203(6) Uani 1 1 d . . .
H25 H -1.0167 -1.4123 -0.0672 0.024 Uiso 1 1 calc R . .
C45 C -0.03755(18) -0.60997(19) -0.35241(16) 0.0212(6) Uani 1 1 d . . .
H45 H 0.0020 -0.6397 -0.3570 0.025 Uiso 1 1 calc R . .
C41 C -0.22542(18) -0.48468(18) -0.33196(18) 0.0214(6) Uani 1 1 d . . .
H41A H -0.2365 -0.4718 -0.3816 0.026 Uiso 1 1 calc R . .
H41B H -0.2049 -0.4308 -0.2873 0.026 Uiso 1 1 calc R . .
C12 C -0.22353(16) -1.08246(17) -0.13575(15) 0.0146(5) Uani 1 1 d . . .
H12 H -0.2251 -1.1389 -0.1584 0.017 Uiso 1 1 calc R . .
C30 C -0.57031(18) -1.31909(18) 0.05594(17) 0.0207(6) Uani 1 1 d . . .
H30 H -0.5376 -1.3259 0.0975 0.025 Uiso 1 1 calc R . .
C71 C -0.11400(19) -1.21866(18) 0.33071(17) 0.0222(6) Uani 1 1 d . . .
H71 H -0.0737 -1.2453 0.3380 0.027 Uiso 1 1 calc R . .
C10 C -0.18764(18) -0.95528(18) -0.02098(16) 0.0200(6) Uani 1 1 d . . .
H10 H -0.1673 -0.9259 0.0341 0.024 Uiso 1 1 calc R . .
C43 C -0.07462(18) -0.48773(19) -0.35814(17) 0.0240(6) Uani 1 1 d . . .
H43 H -0.0603 -0.4344 -0.3663 0.029 Uiso 1 1 calc R . .
O21 O 0.0638(2) -0.7636(2) 0.22858(17) 0.0674(9) Uani 1 1 d . . .
C6 C -0.14299(18) -1.13642(18) -0.33123(16) 0.0190(6) Uani 1 1 d . . .
H6 H -0.1722 -1.1896 -0.3253 0.023 Uiso 1 1 calc R . .
C56 C -0.40320(18) -0.75337(18) -0.58254(16) 0.0194(6) Uani 1 1 d . . .
H56 H -0.4269 -0.7735 -0.6374 0.023 Uiso 1 1 calc R . .
C50 C -0.20768(18) -0.47303(18) -0.03492(16) 0.0203(6) Uani 1 1 d . . .
H50 H -0.1906 -0.4362 0.0185 0.024 Uiso 1 1 calc R . .
C64 C -0.02007(17) -0.98978(18) 0.11617(17) 0.0194(6) Uani 1 1 d . . .
H64 H 0.0291 -0.9460 0.1129 0.023 Uiso 1 1 calc R . .
C76 C -0.43718(18) -1.17947(18) -0.07343(17) 0.0210(6) Uani 1 1 d . . .
H76 H -0.4727 -1.1745 -0.1142 0.025 Uiso 1 1 calc R . .
C1 C -0.19527(17) -0.94259(17) -0.32432(16) 0.0158(6) Uani 1 1 d . . .
H1A H -0.2067 -0.9365 -0.3773 0.019 Uiso 1 1 calc R . .
H1B H -0.1621 -0.8860 -0.2867 0.019 Uiso 1 1 calc R . .
C29 C -0.56627(18) -1.35912(17) -0.02488(17) 0.0193(6) Uani 1 1 d . . .
H29 H -0.5308 -1.3928 -0.0383 0.023 Uiso 1 1 calc R . .
C18 C -0.36041(18) -1.20122(17) -0.46541(16) 0.0178(6) Uani 1 1 d . . .
H18 H -0.3422 -1.2427 -0.4526 0.021 Uiso 1 1 calc R . .
C55 C -0.40942(17) -0.67731(18) -0.53204(16) 0.0180(6) Uani 1 1 d . . .
H55 H -0.4364 -0.6455 -0.5526 0.022 Uiso 1 1 calc R . .
C5 C -0.05900(19) -1.1190(2) -0.34912(17) 0.0247(7) Uani 1 1 d . . .
H5 H -0.0317 -1.1602 -0.3562 0.030 Uiso 1 1 calc R . .
C36 C -0.8695(2) -1.34271(19) -0.41949(18) 0.0259(7) Uani 1 1 d . . .
H36 H -0.8932 -1.3513 -0.4724 0.031 Uiso 1 1 calc R . .
C9 C -0.21343(18) -0.91470(18) -0.07096(16) 0.0187(6) Uani 1 1 d . . .
H9 H -0.2087 -0.8571 -0.0503 0.022 Uiso 1 1 calc R . .
C32 C -0.67270(18) -1.26203(17) 0.01168(16) 0.0176(6) Uani 1 1 d . . .
H32 H -0.7095 -1.2295 0.0240 0.021 Uiso 1 1 calc R . .
C31 C -0.62300(18) -1.26925(18) 0.07417(16) 0.0204(6) Uani 1 1 d . . .
H31 H -0.6250 -1.2408 0.1281 0.025 Uiso 1 1 calc R . .
C34 C -0.77054(17) -1.36274(17) -0.32697(16) 0.0175(6) Uani 1 1 d . . .
C44 C -0.01486(19) -0.5303(2) -0.36428(18) 0.0270(7) Uani 1 1 d . . .
H44 H 0.0405 -0.5057 -0.3763 0.032 Uiso 1 1 calc R . .
C78 C -0.33026(18) -1.23345(17) -0.03215(15) 0.0170(6) Uani 1 1 d . . .
H78 H -0.2922 -1.2643 -0.0456 0.020 Uiso 1 1 calc R . .
C66 C -0.10184(17) -1.13853(17) 0.08522(16) 0.0155(6) Uani 1 1 d . . .
H66 H -0.1075 -1.1960 0.0613 0.019 Uiso 1 1 calc R . .
C21 C -0.76720(18) -1.48010(17) -0.21706(17) 0.0196(6) Uani 1 1 d . . .
H21A H -0.7905 -1.5178 -0.2725 0.024 Uiso 1 1 calc R . .
H21B H -0.7377 -1.5084 -0.1901 0.024 Uiso 1 1 calc R . .
C23 C -0.91030(17) -1.53106(18) -0.16413(16) 0.0179(6) Uani 1 1 d . . .
H23 H -0.9125 -1.5879 -0.1849 0.022 Uiso 1 1 calc R . .
C37 C -0.89673(19) -1.29460(18) -0.35424(18) 0.0245(7) Uani 1 1 d . . .
H37 H -0.9394 -1.2709 -0.3626 0.029 Uiso 1 1 calc R . .
C65 C -0.02890(18) -1.07500(18) 0.07852(17) 0.0195(6) Uani 1 1 d . . .
H65 H 0.0137 -1.0892 0.0491 0.023 Uiso 1 1 calc R . .
C35 C -0.80686(18) -1.37819(18) -0.40595(16) 0.0215(6) Uani 1 1 d . . .
H35 H -0.7893 -1.4122 -0.4496 0.026 Uiso 1 1 calc R . .
C16 C -0.42682(18) -1.15624(19) -0.56202(16) 0.0214(6) Uani 1 1 d . . .
H16 H -0.4550 -1.1674 -0.6141 0.026 Uiso 1 1 calc R . .
C73 C -0.38716(17) -1.11591(18) 0.15692(16) 0.0171(6) Uani 1 1 d . . .
H73A H -0.3972 -1.0612 0.1709 0.020 Uiso 1 1 calc R . .
H73B H -0.4338 -1.1564 0.1728 0.020 Uiso 1 1 calc R . .
C75 C -0.43833(18) -1.13828(18) 0.00796(17) 0.0195(6) Uani 1 1 d . . .
H75 H -0.4733 -1.1042 0.0225 0.023 Uiso 1 1 calc R . .
C63 C -0.08459(17) -0.96987(17) 0.15860(16) 0.0173(6) Uani 1 1 d . . .
H63 H -0.0790 -0.9128 0.1846 0.021 Uiso 1 1 calc R . .
C59 C -0.38384(17) -0.76705(17) -0.28173(14) 0.0154(6) Uani 1 1 d . . .
O28 O 0.1146(4) -0.6520(3) -0.5502(3) 0.164(3) Uani 1 1 d . . .
O33 O -0.6140(3) -1.5514(3) -0.32368(18) 0.1166(19) Uani 1 1 d . . .
O34 O -0.5944(2) -1.0645(2) 0.0548(2) 0.0509(13) Uani 0.696(7) 1 d P A 1
O34A O -0.3041(8) -0.3604(7) -0.3707(8) 0.085(4) Uani 0.304(7) 1 d P A 2
O35 O -0.5750(3) -0.5827(2) -0.5037(3) 0.0945(12) Uani 1 1 d . . .
O36 O -0.4748(16) -0.4346(10) -0.3488(12) 0.138(5) Uani 0.62(3) 1 d P B 1
O38 O -0.48642(16) -0.96356(15) -0.80570(15) 0.0388(6) Uani 1 1 d . . .
O36A O -0.4349(6) -0.4067(7) -0.3174(6) 0.032(4) Uani 0.38(3) 1 d P B 2
H31A H -0.582(2) -0.676(2) -0.234(2) 0.030(10) Uiso 1 1 d . . .
H31B H -0.513(3) -0.679(2) -0.271(2) 0.047(12) Uiso 1 1 d . . .
H30B H -0.508(3) -0.523(2) -0.091(2) 0.040(11) Uiso 1 1 d . . .
H32B H -0.448(3) -0.987(3) -0.708(3) 0.058(14) Uiso 1 1 d . . .
H32A H -0.472(2) -1.057(3) -0.685(2) 0.039(11) Uiso 1 1 d . . .
H30A H -0.426(3) -0.485(3) -0.051(3) 0.052(13) Uiso 1 1 d . . .
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
Co1 N2 1.892(2) . ?
Co1 O1 1.8966(18) . ?
Co1 N3 1.907(2) . ?
Co1 O2 1.9078(18) . ?
Co1 N4 1.912(2) . ?
Co1 N1 1.938(2) . ?
Co1 C19 2.318(3) . ?
Co2 O4 1.8867(19) . ?
Co2 O5 1.8994(18) . ?
Co2 N6 1.900(2) . ?
Co2 N8 1.911(2) . ?
Co2 N7 1.916(2) . ?
Co2 N5 1.943(2) . ?
Co2 C39 2.304(3) . ?
Co3 O8 1.8952(18) . ?
Co3 N10 1.898(2) . ?
Co3 N11 1.906(2) . ?
Co3 O7 1.9081(18) . ?
Co3 N12 1.911(2) . ?
Co3 N9 1.930(2) . ?
Co3 C59 2.318(3) . ?
Co4 O10 1.8962(18) . ?
Co4 N14 1.901(2) . ?
Co4 O11 1.9045(18) . ?
Co4 N16 1.912(2) . ?
Co4 N15 1.921(2) . ?
Co4 N13 1.938(2) . ?
Co4 C79 2.322(3) . ?
Cl1 O16 1.421(2) . ?
Cl1 O13 1.432(2) . ?
Cl1 O14 1.438(2) . ?
Cl1 O15 1.441(2) . ?
Cl2 O17 1.433(2) . ?
Cl2 O19 1.438(2) . ?
Cl2 O18 1.439(2) . ?
Cl2 O20 1.443(2) . ?
Cl3 O24 1.417(2) . ?
Cl3 O21 1.421(3) . ?
Cl3 O23 1.423(3) . ?
Cl3 O22 1.437(2) . ?
Cl4 O28 1.364(3) . ?
Cl4 O26 1.396(3) . ?
Cl4 O25 1.413(3) . ?
Cl4 O27 1.463(3) . ?
O5 C39 1.316(3) . ?
O6 C39 1.235(3) . ?
O9 C59 1.231(3) . ?
O3 C19 1.231(3) . ?
O4 C39 1.314(3) . ?
O7 C59 1.312(3) . ?
O11 C79 1.327(3) . ?
O10 C79 1.314(3) . ?
O1 C19 1.313(3) . ?
O30 H30B 0.84(4) . ?
O30 H30A 0.83(4) . ?
O31 H31A 0.77(4) . ?
O31 H31B 0.87(4) . ?
O2 C19 1.323(3) . ?
O12 C79 1.228(3) . ?
N1 C13 1.496(3) . ?
N1 C7 1.498(3) . ?
N1 C1 1.503(3) . ?
N11 C52 1.338(3) . ?
N11 C48 1.353(3) . ?
N14 C66 1.341(3) . ?
N14 C62 1.351(3) . ?
O8 C59 1.324(3) . ?
N4 C18 1.340(3) . ?
N4 C14 1.351(3) . ?
O32 H32B 0.87(5) . ?
O32 H32A 0.84(4) . ?
N8 C38 1.340(4) . ?
N8 C34 1.356(4) . ?
N6 C26 1.338(3) . ?
N6 C22 1.350(3) . ?
N2 C2 1.344(3) . ?
N2 C6 1.349(3) . ?
N5 C33 1.497(3) . ?
N5 C27 1.498(3) . ?
N5 C21 1.505(3) . ?
C62 C63 1.383(4) . ?
C62 C61 1.490(4) . ?
C33 C34 1.499(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
N13 C73 1.496(3) . ?
N13 C67 1.500(3) . ?
N13 C61 1.510(3) . ?
C2 C3 1.377(4) . ?
C2 C1 1.495(4) . ?
N15 C72 1.339(3) . ?
N15 C68 1.350(3) . ?
C67 C68 1.501(4) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
N7 C32 1.342(3) . ?
N7 C28 1.351(3) . ?
N9 C47 1.503(3) . ?
N9 C53 1.504(3) . ?
N9 C41 1.505(3) . ?
N16 C78 1.345(3) . ?
N16 C74 1.346(3) . ?
N12 C58 1.340(3) . ?
N12 C54 1.350(3) . ?
C58 C57 1.380(4) . ?
C58 H58 0.9300 . ?
C4 C3 1.376(4) . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C74 C75 1.384(4) . ?
C74 C73 1.503(4) . ?
N10 C46 1.339(3) . ?
N10 C42 1.349(3) . ?
C28 C29 1.378(4) . ?
C28 C27 1.503(4) . ?
N3 C12 1.342(3) . ?
N3 C8 1.352(3) . ?
C24 C23 1.380(4) . ?
C24 C25 1.386(4) . ?
C24 H24 0.9300 . ?
C54 C55 1.387(4) . ?
C54 C53 1.502(4) . ?
C7 C8 1.503(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C14 C15 1.385(4) . ?
C14 C13 1.495(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C68 C69 1.383(4) . ?
C70 C71 1.383(4) . ?
C70 C69 1.384(4) . ?
C70 H70 0.9300 . ?
C22 C23 1.378(4) . ?
C22 C21 1.500(4) . ?
C46 C45 1.376(4) . ?
C46 H46 0.9300 . ?
C17 C16 1.377(4) . ?
C17 C18 1.378(4) . ?
C17 H17 0.9300 . ?
C48 C49 1.379(4) . ?
C48 C47 1.501(4) . ?
C42 C43 1.382(4) . ?
C42 C41 1.489(4) . ?
C3 H3 0.9300 . ?
C11 C12 1.378(4) . ?
C11 C10 1.384(4) . ?
C11 H11 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C51 C50 1.382(4) . ?
C51 C52 1.383(4) . ?
C51 H51 0.9300 . ?
C38 C37 1.381(4) . ?
C38 H38 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C72 C71 1.380(4) . ?
C72 H72 0.9300 . ?
C52 H52 0.9300 . ?
C77 C78 1.376(4) . ?
C77 C76 1.379(4) . ?
C77 H77 0.9300 . ?
C57 C56 1.384(4) . ?
C57 H57 0.9300 . ?
C49 C50 1.380(4) . ?
C49 H49 0.9300 . ?
C26 C25 1.382(4) . ?
C26 H26 0.9300 . ?
C15 C16 1.384(4) . ?
C15 H15 0.9300 . ?
C69 H69 0.9300 . ?
C8 C9 1.375(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C25 H25 0.9300 . ?
C45 C44 1.386(4) . ?
C45 H45 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C12 H12 0.9300 . ?
C30 C31 1.376(4) . ?
C30 C29 1.387(4) . ?
C30 H30 0.9300 . ?
C71 H71 0.9300 . ?
C10 C9 1.382(4) . ?
C10 H10 0.9300 . ?
C43 C44 1.377(4) . ?
C43 H43 0.9300 . ?
C6 C5 1.374(4) . ?
C6 H6 0.9300 . ?
C56 C55 1.387(4) . ?
C56 H56 0.9300 . ?
C50 H50 0.9300 . ?
C64 C63 1.381(4) . ?
C64 C65 1.382(4) . ?
C64 H64 0.9300 . ?
C76 C75 1.389(4) . ?
C76 H76 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C29 H29 0.9300 . ?
C18 H18 0.9300 . ?
C55 H55 0.9300 . ?
C5 H5 0.9300 . ?
C36 C37 1.377(4) . ?
C36 C35 1.381(4) . ?
C36 H36 0.9300 . ?
C9 H9 0.9300 . ?
C32 C31 1.376(4) . ?
C32 H32 0.9300 . ?
C31 H31 0.9300 . ?
C34 C35 1.381(4) . ?
C44 H44 0.9300 . ?
C78 H78 0.9300 . ?
C66 C65 1.378(4) . ?
C66 H66 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 H23 0.9300 . ?
C37 H37 0.9300 . ?
C65 H65 0.9300 . ?
C35 H35 0.9300 . ?
C16 H16 0.9300 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C75 H75 0.9300 . ?
C63 H63 0.9300 . ?
