#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:49:53 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179817 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/13/7011300.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_7011300
loop_
_publ_author_name
'Banfi, Stefano'
'Carlucci, Lucia'
'Caruso, Enrico'
'Ciani, Gianfranco'
'Proserpio, Davide M.'
_publ_section_title
;
 Using long bis(4-pyridyl) ligands designed for the self-assembly of
 coordination frameworks and architectures
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2714
_journal_paper_doi               10.1039/b110189g
_journal_year                    2002
_chemical_formula_sum            'C120 H120 Co N14 O18'
_chemical_formula_weight         2105.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                89.018(5)
_cell_angle_beta                 87.264(5)
_cell_angle_gamma                87.106(5)
_cell_formula_units_Z            2
_cell_length_a                   12.554(5)
_cell_length_b                   18.420(5)
_cell_length_c                   23.888(5)
_cell_measurement_reflns_used    5697
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     5510(3)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.849
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.1214
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40207
_diffrn_reflns_theta_full        25.93
_diffrn_reflns_theta_max         25.93
_diffrn_reflns_theta_min         0.85
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.230
_exptl_absorpt_correction_T_max  0.20
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2218
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.733
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1382
_refine_ls_number_reflns         18283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.733
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_obs          0.0482
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0529P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1183
_refine_ls_wR_factor_obs         0.1038
_reflns_number_observed          8014
_reflns_number_total             18283
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110189g.txt
_cod_data_source_block           4
_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 
;
_cod_database_code               7011300
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        30.15
#END Tags that were not found in dictionaries
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
Co Co 0.26704(3) -0.49727(2) 0.247506(17) 0.04264(13) Uani 1 1 d . . .
O1 O 0.40567(14) -0.44784(9) 0.27148(8) 0.0565(6) Uani 1 1 d . . .
H1A H 0.4673 -0.4712 0.2528 0.085 Uiso 1 1 d R . .
H1B H 0.4112 -0.4530 0.3113 0.085 Uiso 1 1 d R . .
O2 O 0.12853(14) -0.54949(10) 0.22364(8) 0.0569(6) Uani 1 1 d . . .
H2A H 0.1190 -0.5409 0.1844 0.085 Uiso 1 1 d R . .
H2B H 0.0672 -0.5298 0.2449 0.085 Uiso 1 1 d R . .
O3 O 0.19420(14) -0.48880(10) 0.32839(8) 0.0591(6) Uani 1 1 d . . .
H3A H 0.2443 -0.5057 0.3554 0.089 Uiso 1 1 d R . .
H3B H 0.1332 -0.5183 0.3309 0.089 Uiso 1 1 d R . .
O4 O 0.33951(15) -0.50513(10) 0.16620(8) 0.0610(6) Uani 1 1 d . . .
H4A H 0.2850 -0.5062 0.1394 0.091 Uiso 1 1 d R . .
H4B H 0.3815 -0.4636 0.1587 0.091 Uiso 1 1 d R . .
N1 N 0.33949(18) -0.60100(13) 0.26638(11) 0.0475(7) Uani 1 1 d . . .
N2 N 0.7039(2) -1.39356(14) 0.50239(13) 0.0631(8) Uani 1 1 d . . .
C1 C 0.3294(2) -0.65721(17) 0.23242(13) 0.0541(9) Uani 1 1 d . . .
H1 H 0.2981 -0.6478 0.1984 0.065 Uiso 1 1 calc R . .
C2 C 0.3622(2) -0.72778(16) 0.24456(14) 0.0575(9) Uani 1 1 d . . .
H2 H 0.3534 -0.7643 0.2190 0.069 Uiso 1 1 calc R . .
C3 C 0.4082(2) -0.74406(17) 0.29480(15) 0.0545(9) Uani 1 1 d . . .
C4 C 0.4233(2) -0.68580(18) 0.32973(14) 0.0617(9) Uani 1 1 d . . .
H4 H 0.4569 -0.6939 0.3633 0.074 Uiso 1 1 calc R . .
C5 C 0.3883(2) -0.61568(16) 0.31456(13) 0.0579(9) Uani 1 1 d . . .
H5 H 0.3990 -0.5777 0.3385 0.070 Uiso 1 1 calc R . .
C6 C 0.4368(2) -0.82082(17) 0.30838(15) 0.0626(10) Uani 1 1 d . . .
H6 H 0.4282 -0.8547 0.2807 0.075 Uiso 1 1 calc R . .
C7 C 0.4731(2) -0.84537(17) 0.35562(15) 0.0639(10) Uani 1 1 d . . .
H7 H 0.4841 -0.8113 0.3828 0.077 Uiso 1 1 calc R . .
C8 C 0.4984(2) -0.92308(17) 0.37018(14) 0.0507(9) Uani 1 1 d . . .
C9 C 0.5451(2) -0.93920(16) 0.42072(14) 0.0583(9) Uani 1 1 d . . .
H9 H 0.5573 -0.9017 0.4448 0.070 Uiso 1 1 calc R . .
C10 C 0.5737(2) -1.01011(18) 0.43586(13) 0.0576(9) Uani 1 1 d . . .
H10 H 0.6056 -1.0195 0.4698 0.069 Uiso 1 1 calc R . .
C11 C 0.5554(2) -1.06782(16) 0.40106(14) 0.0495(8) Uani 1 1 d . . .
C12 C 0.5085(2) -1.05156(16) 0.35044(13) 0.0553(9) Uani 1 1 d . . .
H12 H 0.4963 -1.0890 0.3262 0.066 Uiso 1 1 calc R . .
C13 C 0.4798(2) -0.98064(18) 0.33558(14) 0.0569(9) Uani 1 1 d . . .
H13 H 0.4474 -0.9712 0.3018 0.068 Uiso 1 1 calc R . .
C14 C 0.5827(2) -1.14483(16) 0.41489(14) 0.0576(9) Uani 1 1 d . . .
H14 H 0.5669 -1.1787 0.3885 0.069 Uiso 1 1 calc R . .
C15 C 0.6264(2) -1.17045(17) 0.45995(15) 0.0641(10) Uani 1 1 d . . .
H15 H 0.6435 -1.1369 0.4864 0.077 Uiso 1 1 calc R . .
C16 C 0.7244(3) -1.3390(2) 0.53508(15) 0.0681(10) Uani 1 1 d . . .
H16 H 0.7576 -1.3500 0.5684 0.082 Uiso 1 1 calc R . .
C17 C 0.6993(2) -1.26686(17) 0.52273(14) 0.0640(10) Uani 1 1 d . . .
H17 H 0.7144 -1.2310 0.5477 0.077 Uiso 1 1 calc R . .
C18 C 0.6515(2) -1.24805(17) 0.47288(14) 0.0526(9) Uani 1 1 d . . .
C19 C 0.6307(2) -1.30499(17) 0.43883(14) 0.0581(9) Uani 1 1 d . . .
H19 H 0.5980 -1.2955 0.4052 0.070 Uiso 1 1 calc R . .
C20 C 0.6580(2) -1.37634(17) 0.45429(14) 0.0613(9) Uani 1 1 d . . .
H20 H 0.6437 -1.4135 0.4303 0.074 Uiso 1 1 calc R . .
N3 N 0.19246(18) -0.39376(13) 0.22863(10) 0.0472(7) Uani 1 1 d . . .
N4 N -0.2285(2) 0.39021(14) -0.00185(12) 0.0611(8) Uani 1 1 d . . .
C21 C 0.1997(2) -0.33724(17) 0.26272(13) 0.0536(8) Uani 1 1 d . . .
H21 H 0.2319 -0.3459 0.2966 0.064 Uiso 1 1 calc R . .
C22 C 0.1629(2) -0.26782(16) 0.25094(14) 0.0564(9) Uani 1 1 d . . .
H22 H 0.1702 -0.2312 0.2766 0.068 Uiso 1 1 calc R . .
C23 C 0.1148(2) -0.25194(17) 0.20072(14) 0.0514(9) Uani 1 1 d . . .
C24 C 0.1037(2) -0.31024(17) 0.16573(13) 0.0567(9) Uani 1 1 d . . .
H24 H 0.0698 -0.3029 0.1322 0.068 Uiso 1 1 calc R . .
C25 C 0.1428(2) -0.37934(16) 0.18053(13) 0.0538(9) Uani 1 1 d . . .
H25 H 0.1344 -0.4174 0.1563 0.065 Uiso 1 1 calc R . .
C26 C 0.0822(2) -0.17617(17) 0.18753(14) 0.0608(9) Uani 1 1 d . . .
H26 H 0.0929 -0.1420 0.2147 0.073 Uiso 1 1 calc R . .
C27 C 0.0399(2) -0.15177(16) 0.14162(14) 0.0575(9) Uani 1 1 d . . .
H27 H 0.0264 -0.1861 0.1151 0.069 Uiso 1 1 calc R . .
C28 C 0.0110(2) -0.07459(16) 0.12748(14) 0.0498(9) Uani 1 1 d . . .
C29 C 0.0297(2) -0.01662(17) 0.16141(13) 0.0542(9) Uani 1 1 d . . .
H29 H 0.0637 -0.0254 0.1948 0.065 Uiso 1 1 calc R . .
C30 C -0.0015(2) 0.05399(16) 0.14660(13) 0.0523(8) Uani 1 1 d . . .
H30 H 0.0121 0.0919 0.1701 0.063 Uiso 1 1 calc R . .
C31 C -0.0533(2) 0.06920(16) 0.09657(14) 0.0469(8) Uani 1 1 d . . .
C32 C -0.0722(2) 0.01056(17) 0.06315(13) 0.0550(9) Uani 1 1 d . . .
H32 H -0.1072 0.0189 0.0300 0.066 Uiso 1 1 calc R . .
C33 C -0.0403(2) -0.05987(16) 0.07798(13) 0.0563(9) Uani 1 1 d . . .
H33 H -0.0533 -0.0979 0.0545 0.068 Uiso 1 1 calc R . .
C34 C -0.0839(2) 0.14512(16) 0.08288(13) 0.0539(9) Uani 1 1 d . . .
H34 H -0.0653 0.1798 0.1080 0.065 Uiso 1 1 calc R . .
C35 C -0.1345(2) 0.16940(16) 0.03913(14) 0.0597(9) Uani 1 1 d . . .
H35 H -0.1538 0.1351 0.0138 0.072 Uiso 1 1 calc R . .
C36 C -0.1766(2) 0.37462(17) 0.04473(14) 0.0607(9) Uani 1 1 d . . .
H36 H -0.1621 0.4124 0.0681 0.073 Uiso 1 1 calc R . .
C37 C -0.1436(2) 0.30400(18) 0.05963(14) 0.0578(9) Uani 1 1 d . . .
H37 H -0.1075 0.2955 0.0924 0.069 Uiso 1 1 calc R . .
C38 C -0.1637(2) 0.24665(17) 0.02634(14) 0.0524(9) Uani 1 1 d . . .
C39 C -0.2175(2) 0.26343(17) -0.02212(14) 0.0610(9) Uani 1 1 d . . .
H39 H -0.2331 0.2269 -0.0464 0.073 Uiso 1 1 calc R . .
C40 C -0.2475(2) 0.33480(19) -0.03377(14) 0.0621(9) Uani 1 1 d . . .
H40 H -0.2835 0.3447 -0.0664 0.075 Uiso 1 1 calc R . .
N5 N 0.0130(2) 0.34806(15) 0.36335(12) 0.0668(8) Uani 1 1 d . . .
N6 N 0.3721(3) -0.44092(17) 0.61441(16) 0.0901(10) Uani 1 1 d . . .
C41 C -0.0244(3) 0.33073(19) 0.41424(15) 0.0714(10) Uani 1 1 d . . .
H41 H -0.0696 0.3645 0.4332 0.086 Uiso 1 1 calc R . .
C42 C -0.0003(3) 0.26584(19) 0.44058(14) 0.0676(10) Uani 1 1 d . . .
H42 H -0.0292 0.2568 0.4764 0.081 Uiso 1 1 calc R . .
C43 C 0.0661(3) 0.21387(17) 0.41472(15) 0.0558(9) Uani 1 1 d . . .
C44 C 0.1060(3) 0.23062(18) 0.36122(15) 0.0646(10) Uani 1 1 d . . .
H44 H 0.1511 0.1976 0.3413 0.078 Uiso 1 1 calc R . .
C45 C 0.0768(3) 0.2984(2) 0.33794(14) 0.0703(10) Uani 1 1 d . . .
H45 H 0.1042 0.3093 0.3021 0.084 Uiso 1 1 calc R . .
C46 C 0.0905(3) 0.14383(19) 0.44583(15) 0.0682(10) Uani 1 1 d . . .
H46 H 0.0573 0.1389 0.4812 0.082 Uiso 1 1 calc R . .
C47 C 0.1513(3) 0.09075(19) 0.42910(15) 0.0673(10) Uani 1 1 d . . .
H47 H 0.1845 0.0956 0.3937 0.081 Uiso 1 1 calc R . .
C48 C 0.1753(2) 0.02137(17) 0.46009(14) 0.0524(9) Uani 1 1 d . . .
C49 C 0.1335(2) 0.00576(17) 0.51406(14) 0.0605(9) Uani 1 1 d . . .
H49 H 0.0886 0.0401 0.5326 0.073 Uiso 1 1 calc R . .
C50 C 0.1580(2) -0.05978(18) 0.53991(14) 0.0602(9) Uani 1 1 d . . .
H50 H 0.1283 -0.0690 0.5756 0.072 Uiso 1 1 calc R . .
C51 C 0.2254(3) -0.11228(17) 0.51457(14) 0.0541(9) Uani 1 1 d . . .
C52 C 0.2665(3) -0.09808(17) 0.46111(15) 0.0636(10) Uani 1 1 d . . .
H52 H 0.3106 -0.1330 0.4426 0.076 Uiso 1 1 calc R . .
C53 C 0.2424(3) -0.03161(19) 0.43463(14) 0.0649(10) Uani 1 1 d . . .
H53 H 0.2721 -0.0226 0.3989 0.078 Uiso 1 1 calc R . .
C54 C 0.2489(3) -0.18180(18) 0.54592(15) 0.0667(10) Uani 1 1 d . . .
H54 H 0.2136 -0.1863 0.5808 0.080 Uiso 1 1 calc R . .
C55 C 0.3108(3) -0.23568(19) 0.53115(15) 0.0715(10) Uani 1 1 d . . .
H55 H 0.3475 -0.2310 0.4966 0.086 Uiso 1 1 calc R . .
C56 C 0.3089(3) -0.3893(2) 0.63738(16) 0.0821(11) Uani 1 1 d . . .
H56 H 0.2764 -0.3994 0.6723 0.099 Uiso 1 1 calc R . .
C57 C 0.2869(3) -0.32230(18) 0.61417(14) 0.0678(10) Uani 1 1 d . . .
H57 H 0.2420 -0.2886 0.6335 0.081 Uiso 1 1 calc R . .
C58 C 0.3315(3) -0.30437(17) 0.56191(15) 0.0584(9) Uani 1 1 d . . .
C59 C 0.3992(3) -0.3580(2) 0.53729(15) 0.0738(11) Uani 1 1 d . . .
H59 H 0.4327 -0.3497 0.5024 0.089 Uiso 1 1 calc R . .
C60 C 0.4167(3) -0.4240(2) 0.5651(2) 0.0890(13) Uani 1 1 d . . .
H60 H 0.4630 -0.4587 0.5478 0.107 Uiso 1 1 calc R . .
N7 N -0.0909(2) 0.37821(15) 0.55900(11) 0.0656(8) Uani 1 1 d . . .
N8 N 0.2942(2) -0.40902(15) 0.80070(11) 0.0662(8) Uani 1 1 d . . .
C61 C -0.1451(3) 0.31997(19) 0.57255(13) 0.0618(9) Uani 1 1 d . . .
H61 H -0.2184 0.3230 0.5681 0.074 Uiso 1 1 calc R . .
C62 C -0.1005(2) 0.25493(16) 0.59285(13) 0.0562(9) Uani 1 1 d . . .
H62 H -0.1430 0.2159 0.6012 0.067 Uiso 1 1 calc R . .
C63 C 0.0090(2) 0.24905(17) 0.60049(12) 0.0499(8) Uani 1 1 d . . .
C64 C 0.0662(3) 0.30978(17) 0.58644(13) 0.0622(9) Uani 1 1 d . . .
H64 H 0.1396 0.3086 0.5904 0.075 Uiso 1 1 calc R . .
C65 C 0.0138(3) 0.37197(18) 0.56658(14) 0.0714(10) Uani 1 1 d . . .
H65 H 0.0540 0.4121 0.5579 0.086 Uiso 1 1 calc R . .
C66 C 0.0626(2) 0.18228(16) 0.62203(13) 0.0563(9) Uani 1 1 d . . .
H66 H 0.1367 0.1815 0.6226 0.068 Uiso 1 1 calc R . .
C67 C 0.0159(2) 0.12323(16) 0.64074(12) 0.0536(9) Uani 1 1 d . . .
H67 H -0.0582 0.1251 0.6403 0.064 Uiso 1 1 calc R . .
C68 C 0.0663(2) 0.05482(16) 0.66218(12) 0.0472(8) Uani 1 1 d . . .
C69 C 0.0022(2) -0.00212(16) 0.67823(12) 0.0508(8) Uani 1 1 d . . .
H69 H -0.0714 0.0042 0.6757 0.061 Uiso 1 1 calc R . .
C70 C 0.0451(2) -0.06800(16) 0.69787(12) 0.0512(8) Uani 1 1 d . . .
H70 H 0.0002 -0.1050 0.7083 0.061 Uiso 1 1 calc R . .
C71 C 0.1552(2) -0.07919(16) 0.70217(12) 0.0463(8) Uani 1 1 d . . .
C72 C 0.2192(2) -0.02226(17) 0.68592(13) 0.0555(9) Uani 1 1 d . . .
H72 H 0.2928 -0.0286 0.6882 0.067 Uiso 1 1 calc R . .
C73 C 0.1761(2) 0.04366(16) 0.66643(13) 0.0563(9) Uani 1 1 d . . .
H73 H 0.2210 0.0808 0.6561 0.068 Uiso 1 1 calc R . .
C74 C 0.2045(2) -0.14788(16) 0.72328(12) 0.0536(9) Uani 1 1 d . . .
H74 H 0.2787 -0.1511 0.7230 0.064 Uiso 1 1 calc R . .
C75 C 0.1546(2) -0.20587(16) 0.74274(13) 0.0562(9) Uani 1 1 d . . .
H75 H 0.0803 -0.2026 0.7433 0.067 Uiso 1 1 calc R . .
C76 C 0.1900(3) -0.39832(17) 0.79485(14) 0.0710(10) Uani 1 1 d . . .
H76 H 0.1464 -0.4367 0.8034 0.085 Uiso 1 1 calc R . .
C77 C 0.1424(2) -0.33261(18) 0.77651(13) 0.0651(10) Uani 1 1 d . . .
H77 H 0.0689 -0.3280 0.7731 0.078 Uiso 1 1 calc R . .
C78 C 0.2045(2) -0.27445(17) 0.76340(12) 0.0489(8) Uani 1 1 d . . .
C79 C 0.3136(2) -0.28582(17) 0.76964(14) 0.0657(10) Uani 1 1 d . . .
H79 H 0.3594 -0.2485 0.7615 0.079 Uiso 1 1 calc R . .
C80 C 0.3539(3) -0.35308(19) 0.78803(14) 0.0700(10) Uani 1 1 d . . .
H80 H 0.4272 -0.3594 0.7917 0.084 Uiso 1 1 calc R . .
N9 N 0.0808(2) -0.55589(15) -0.09384(14) 0.0693(8) Uani 1 1 d . . .
N10 N 0.5161(2) -1.33986(14) 0.13475(12) 0.0628(8) Uani 1 1 d . . .
C81 C 0.0570(3) -0.58974(19) -0.04478(16) 0.0741(11) Uani 1 1 d . . .
H81 H 0.0112 -0.5654 -0.0188 0.089 Uiso 1 1 calc R . .
C82 C 0.0970(3) -0.65891(18) -0.03079(15) 0.0677(10) Uani 1 1 d . . .
H82 H 0.0777 -0.6797 0.0037 0.081 Uiso 1 1 calc R . .
C83 C 0.1654(2) -0.69694(17) -0.06803(15) 0.0549(9) Uani 1 1 d . . .
C84 C 0.1895(3) -0.66151(19) -0.11839(15) 0.0693(10) Uani 1 1 d . . .
H84 H 0.2350 -0.6844 -0.1453 0.083 Uiso 1 1 calc R . .
C85 C 0.1469(3) -0.5933(2) -0.12870(15) 0.0770(11) Uani 1 1 d . . .
H85 H 0.1658 -0.5713 -0.1628 0.092 Uiso 1 1 calc R . .
C86 C 0.2129(2) -0.77065(17) -0.05787(15) 0.0625(9) Uani 1 1 d . . .
H86 H 0.2527 -0.7925 -0.0874 0.075 Uiso 1 1 calc R . .
C87 C 0.2039(2) -0.80789(18) -0.01072(14) 0.0609(9) Uani 1 1 d . . .
H87 H 0.1625 -0.7859 0.0182 0.073 Uiso 1 1 calc R . .
C88 C 0.2523(2) -0.88115(16) 0.00151(14) 0.0493(8) Uani 1 1 d . . .
C89 C 0.2296(2) -0.91162(17) 0.05445(14) 0.0573(9) Uani 1 1 d . . .
H89 H 0.1857 -0.8857 0.0803 0.069 Uiso 1 1 calc R . .
C90 C 0.2716(2) -0.97974(17) 0.06882(13) 0.0565(9) Uani 1 1 d . . .
H90 H 0.2542 -0.9992 0.1041 0.068 Uiso 1 1 calc R . .
C91 C 0.3386(2) -1.01985(16) 0.03217(14) 0.0494(8) Uani 1 1 d . . .
C92 C 0.3617(2) -0.98876(17) -0.02064(13) 0.0592(9) Uani 1 1 d . . .
H92 H 0.4062 -1.0145 -0.0464 0.071 Uiso 1 1 calc R . .
C93 C 0.3200(2) -0.92115(18) -0.03523(13) 0.0595(9) Uani 1 1 d . . .
H93 H 0.3375 -0.9017 -0.0705 0.071 Uiso 1 1 calc R . .
C94 C 0.3864(2) -1.09303(17) 0.04516(14) 0.0581(9) Uani 1 1 d . . .
H94 H 0.4267 -1.1162 0.0164 0.070 Uiso 1 1 calc R . .
C95 C 0.3774(2) -1.12857(17) 0.09335(14) 0.0579(9) Uani 1 1 d . . .
H95 H 0.3363 -1.1061 0.1222 0.069 Uiso 1 1 calc R . .
C96 C 0.4506(3) -1.30164(18) 0.16922(14) 0.0640(10) Uani 1 1 d . . .
H96 H 0.4338 -1.3221 0.2042 0.077 Uiso 1 1 calc R . .
C97 C 0.4049(2) -1.23351(17) 0.15733(14) 0.0606(9) Uani 1 1 d . . .
H97 H 0.3599 -1.2095 0.1838 0.073 Uiso 1 1 calc R . .
C98 C 0.4274(2) -1.20153(16) 0.10533(14) 0.0503(8) Uani 1 1 d . . .
C99 C 0.4960(2) -1.24098(18) 0.06910(14) 0.0617(9) Uani 1 1 d . . .
H99 H 0.5143 -1.2217 0.0339 0.074 Uiso 1 1 calc R . .
C100 C 0.5379(3) -1.30909(18) 0.08465(15) 0.0656(10) Uani 1 1 d . . .
H100 H 0.5832 -1.3345 0.0591 0.079 Uiso 1 1 calc R . .
N11 N 0.1717(2) -0.58723(15) -0.29691(11) 0.0659(8) Uani 1 1 d . . .
N12 N 0.6004(2) -1.36598(15) -0.05766(11) 0.0614(8) Uani 1 1 d . . .
C101 C 0.1148(3) -0.64323(19) -0.27965(14) 0.0682(10) Uani 1 1 d . . .
H101 H 0.0408 -0.6368 -0.2788 0.082 Uiso 1 1 calc R . .
C102 C 0.1579(2) -0.71012(17) -0.26299(13) 0.0639(10) Uani 1 1 d . . .
H102 H 0.1136 -0.7471 -0.2517 0.077 Uiso 1 1 calc R . .
C103 C 0.2686(2) -0.72155(17) -0.26335(12) 0.0522(8) Uani 1 1 d . . .
C104 C 0.3277(2) -0.66360(18) -0.28179(13) 0.0627(9) Uani 1 1 d . . .
H104 H 0.4019 -0.6683 -0.2833 0.075 Uiso 1 1 calc R . .
C105 C 0.2770(3) -0.59849(18) -0.29808(14) 0.0698(10) Uani 1 1 d . . .
H105 H 0.3190 -0.5607 -0.3105 0.084 Uiso 1 1 calc R . .
C106 C 0.3230(2) -0.78942(17) -0.24437(12) 0.0554(9) Uani 1 1 d . . .
H106 H 0.3972 -0.7917 -0.2477 0.066 Uiso 1 1 calc R . .
C107 C 0.2773(2) -0.84789(17) -0.22287(12) 0.0563(9) Uani 1 1 d . . .
H107 H 0.2030 -0.8455 -0.2203 0.068 Uiso 1 1 calc R . .
C108 C 0.3297(2) -0.91587(17) -0.20265(12) 0.0489(8) Uani 1 1 d . . .
C109 C 0.2691(2) -0.97351(17) -0.18447(13) 0.0576(9) Uani 1 1 d . . .
H109 H 0.1950 -0.9683 -0.1850 0.069 Uiso 1 1 calc R . .
C110 C 0.3157(2) -1.03836(17) -0.16569(13) 0.0581(9) Uani 1 1 d . . .
H110 H 0.2726 -1.0760 -0.1543 0.070 Uiso 1 1 calc R . .
C111 C 0.4259(2) -1.04828(16) -0.16357(12) 0.0479(8) Uani 1 1 d . . .
C112 C 0.4870(2) -0.99114(17) -0.18173(12) 0.0541(9) Uani 1 1 d . . .
H112 H 0.5610 -0.9966 -0.1810 0.065 Uiso 1 1 calc R . .
C113 C 0.4407(2) -0.92578(16) -0.20109(12) 0.0534(8) Uani 1 1 d . . .
H113 H 0.4839 -0.8884 -0.2131 0.064 Uiso 1 1 calc R . .
C114 C 0.4801(2) -1.11497(17) -0.14178(12) 0.0533(9) Uani 1 1 d . . .
H114 H 0.5543 -1.1156 -0.1429 0.064 Uiso 1 1 calc R . .
C115 C 0.4366(2) -1.17418(17) -0.12080(13) 0.0576(9) Uani 1 1 d . . .
H115 H 0.3625 -1.1747 -0.1197 0.069 Uiso 1 1 calc R . .
C116 C 0.4959(3) -1.36132(18) -0.06284(14) 0.0717(10) Uani 1 1 d . . .
H116 H 0.4573 -1.4015 -0.0523 0.086 Uiso 1 1 calc R . .
C117 C 0.4407(3) -1.30050(18) -0.08292(14) 0.0664(10) Uani 1 1 d . . .
H117 H 0.3671 -1.3006 -0.0856 0.080 Uiso 1 1 calc R . .
C118 C 0.4946(2) -1.23920(17) -0.09907(12) 0.0508(8) Uani 1 1 d . . .
C119 C 0.6047(2) -1.24352(16) -0.09378(13) 0.0560(9) Uani 1 1 d . . .
H119 H 0.6456 -1.2042 -0.1038 0.067 Uiso 1 1 calc R . .
C120 C 0.6528(3) -1.30797(19) -0.07322(13) 0.0617(9) Uani 1 1 d . . .
H120 H 0.7265 -1.3102 -0.0703 0.074 Uiso 1 1 calc R . .
N1S N 0.2054(2) -0.87260(18) 0.22778(14) 0.0666(8) Uani 1 1 d . . .
O1S O 0.1360(2) -0.81996(13) 0.22789(10) 0.0828(8) Uani 1 1 d . . .
O2S O 0.21306(19) -0.91137(14) 0.27089(12) 0.0907(8) Uani 1 1 d . . .
O3S O 0.2634(2) -0.88355(15) 0.18612(11) 0.1038(10) Uani 1 1 d . . .
N2S N 0.3690(2) -0.21764(17) 0.33613(14) 0.0649(8) Uani 1 1 d . . .
O4S O 0.4295(2) -0.23245(16) 0.29758(12) 0.1159(11) Uani 1 1 d . . .
O5S O 0.3688(2) -0.25290(13) 0.38161(11) 0.0872(8) Uani 1 1 d . . .
O6S O 0.3016(2) -0.16416(14) 0.33343(11) 0.0874(8) Uani 1 1 d . . .
O1A O -0.01082(14) -0.52057(10) 0.31004(8) 0.0678(6) Uani 1 1 d . . .
H1A1 H -0.0400 -0.5618 0.3302 0.081 Uiso 1 1 d R . .
H1A2 H -0.0614 -0.4795 0.3058 0.081 Uiso 1 1 d R . .
O2A O 0.54679(15) -0.47805(11) 0.18184(9) 0.0737(7) Uani 1 1 d . . .
H2A1 H 0.5762 -0.4368 0.1618 0.088 Uiso 1 1 d R . .
H2A2 H 0.5964 -0.5198 0.1852 0.088 Uiso 1 1 d R . .
O3A O 0.06514(16) -0.56493(10) 0.11636(8) 0.0665(6) Uani 1 1 d . . .
H3A1 H 0.0105 -0.5284 0.1082 0.100 Uiso 1 1 d R . .
H3A3 H 0.1254 -0.5598 0.0906 0.100 Uiso 1 1 d R . .
O4A O 0.43020(17) -0.40376(12) 0.37580(9) 0.0851(7) Uani 1 1 d . . .
H4A1 H 0.4146 -0.3523 0.3777 0.128 Uiso 1 1 d R . .
H4A3 H 0.3820 -0.4284 0.4011 0.128 Uiso 1 1 d R . .
O5A O 0.26434(16) -0.47957(10) 0.43461(8) 0.0635(6) Uani 1 1 d . . .
H5A1 H 0.2799 -0.5274 0.4496 0.095 Uiso 1 1 d R . .
H5A2 H 0.2096 -0.4552 0.4579 0.095 Uiso 1 1 d R . .
O6A O 0.25173(15) -0.51858(10) 0.06379(8) 0.0606(6) Uani 1 1 d . . .
H6A2 H 0.2961 -0.5519 0.0414 0.091 Uiso 1 1 d R . .
H6A3 H 0.2474 -0.4720 0.0451 0.091 Uiso 1 1 d R . .
O7A O 0.26926(18) -1.0679(2) 0.23645(12) 0.0988(9) Uani 1 1 d . . .
H107' H 0.2708 -1.0238 0.2462 0.14(2) Uiso 1 1 d R . .
H207 H 0.2868 -1.0945 0.2643 0.112(18) Uiso 1 1 d R . .
O8A O 0.0965(2) -0.73112(13) 0.12815(15) 0.0981(8) Uani 1 1 d . . .
H108 H 0.1176 -0.7530 0.1575 0.089(15) Uiso 1 1 d R . .
H208 H 0.1444 -0.7386 0.1022 0.36(5) Uiso 1 1 d R . .
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'
Co Co 0.3494 0.9721 '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
O3 Co O4 179.62(8) . . ?
O3 Co O1 92.63(8) . . ?
O4 Co O1 87.42(8) . . ?
O3 Co N1 92.07(9) . . ?
O4 Co N1 88.31(8) . . ?
O1 Co N1 89.67(8) . . ?
O3 Co N3 87.67(8) . . ?
O4 Co N3 91.95(8) . . ?
O1 Co N3 91.00(8) . . ?
N1 Co N3 179.29(9) . . ?
O3 Co O2 87.44(8) . . ?
O4 Co O2 92.51(8) . . ?
O1 Co O2 178.76(7) . . ?
N1 Co O2 89.09(8) . . ?
N3 Co O2 90.24(8) . . ?
C1 N1 C5 116.6(3) . . ?
C1 N1 Co 120.4(2) . . ?
C5 N1 Co 122.7(2) . . ?
C16 N2 C20 116.9(3) . . ?
N1 C1 C2 124.4(3) . . ?
C1 C2 C3 119.6(3) . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 C6 118.6(3) . . ?
C4 C3 C6 124.6(3) . . ?
C5 C4 C3 120.3(3) . . ?
N1 C5 C4 122.2(3) . . ?
C7 C6 C3 125.8(3) . . ?
C6 C7 C8 125.9(3) . . ?
C9 C8 C13 117.9(3) . . ?
C9 C8 C7 118.3(3) . . ?
C13 C8 C7 123.8(3) . . ?
C10 C9 C8 121.1(3) . . ?
C9 C10 C11 121.0(3) . . ?
C12 C11 C10 117.8(3) . . ?
C12 C11 C14 118.4(3) . . ?
C10 C11 C14 123.9(3) . . ?
C13 C12 C11 121.0(3) . . ?
C12 C13 C8 121.2(3) . . ?
C15 C14 C11 127.2(3) . . ?
C14 C15 C18 125.9(3) . . ?
N2 C16 C17 124.0(3) . . ?
C16 C17 C18 119.8(3) . . ?
C19 C18 C17 116.1(3) . . ?
C19 C18 C15 124.8(3) . . ?
C17 C18 C15 119.1(3) . . ?
C18 C19 C20 120.8(3) . . ?
N2 C20 C19 122.4(3) . . ?
C21 N3 C25 116.0(3) . . ?
C21 N3 Co 121.0(2) . . ?
C25 N3 Co 122.9(2) . . ?
C40 N4 C36 116.7(3) . . ?
N3 C21 C22 124.4(3) . . ?
C21 C22 C23 120.1(3) . . ?
C22 C23 C24 116.3(3) . . ?
C22 C23 C26 119.0(3) . . ?
C24 C23 C26 124.8(3) . . ?
C25 C24 C23 120.4(3) . . ?
N3 C25 C24 122.8(3) . . ?
C27 C26 C23 126.7(3) . . ?
C26 C27 C28 126.5(3) . . ?
C29 C28 C33 118.1(3) . . ?
C29 C28 C27 124.0(3) . . ?
C33 C28 C27 117.9(3) . . ?
C30 C29 C28 121.3(3) . . ?
C29 C30 C31 120.9(3) . . ?
C32 C31 C30 117.2(3) . . ?
C32 C31 C34 124.3(3) . . ?
C30 C31 C34 118.5(3) . . ?
C33 C32 C31 121.6(3) . . ?
C32 C33 C28 120.9(3) . . ?
C35 C34 C31 127.1(3) . . ?
C34 C35 C38 125.8(3) . . ?
N4 C36 C37 122.5(3) . . ?
C38 C37 C36 120.6(3) . . ?
C37 C38 C39 116.5(3) . . ?
C37 C38 C35 124.8(3) . . ?
C39 C38 C35 118.6(3) . . ?
C40 C39 C38 119.2(3) . . ?
N4 C40 C39 124.5(3) . . ?
C41 N5 C45 116.1(3) . . ?
C56 N6 C60 115.1(4) . . ?
N5 C41 C42 123.7(3) . . ?
C41 C42 C43 120.8(3) . . ?
C42 C43 C44 116.6(3) . . ?
C42 C43 C46 118.5(3) . . ?
C44 C43 C46 124.9(3) . . ?
C43 C44 C45 118.3(3) . . ?
N5 C45 C44 124.5(3) . . ?
C47 C46 C43 127.1(4) . . ?
C46 C47 C48 127.0(4) . . ?
C53 C48 C49 117.1(3) . . ?
C53 C48 C47 119.1(3) . . ?
C49 C48 C47 123.8(3) . . ?
C50 C49 C48 120.7(3) . . ?
C49 C50 C51 122.0(3) . . ?
C52 C51 C50 118.0(3) . . ?
C52 C51 C54 123.4(3) . . ?
C50 C51 C54 118.6(3) . . ?
C51 C52 C53 120.3(3) . . ?
C48 C53 C52 121.8(3) . . ?
C55 C54 C51 128.6(4) . . ?
C54 C55 C58 128.0(4) . . ?
N6 C56 C57 125.4(4) . . ?
C56 C57 C58 120.1(3) . . ?
C57 C58 C59 115.3(3) . . ?
C57 C58 C55 125.6(3) . . ?
C59 C58 C55 119.1(4) . . ?
C60 C59 C58 119.7(3) . . ?
N6 C60 C59 124.4(4) . . ?
C61 N7 C65 115.8(3) . . ?
C80 N8 C76 116.5(3) . . ?
N7 C61 C62 124.8(3) . . ?
C61 C62 C63 118.9(3) . . ?
C64 C63 C62 116.6(3) . . ?
C64 C63 C66 120.9(3) . . ?
C62 C63 C66 122.5(3) . . ?
C65 C64 C63 119.8(3) . . ?
N7 C65 C64 124.1(3) . . ?
C67 C66 C63 126.4(3) . . ?
C66 C67 C68 128.3(3) . . ?
C69 C68 C73 117.8(3) . . ?
C69 C68 C67 119.1(3) . . ?
C73 C68 C67 123.1(3) . . ?
C70 C69 C68 121.7(3) . . ?
C69 C70 C71 120.5(3) . . ?
C72 C71 C70 117.6(3) . . ?
C72 C71 C74 119.8(3) . . ?
C70 C71 C74 122.6(3) . . ?
C73 C72 C71 121.8(3) . . ?
C72 C73 C68 120.6(3) . . ?
C75 C74 C71 127.2(3) . . ?
C74 C75 C78 126.8(3) . . ?
N8 C76 C77 123.5(3) . . ?
C78 C77 C76 120.0(3) . . ?
C77 C78 C79 116.4(3) . . ?
C77 C78 C75 119.9(3) . . ?
C79 C78 C75 123.7(3) . . ?
C80 C79 C78 119.7(3) . . ?
N8 C80 C79 124.0(3) . . ?
C85 N9 C81 115.1(3) . . ?
C96 N10 C100 116.0(3) . . ?
N9 C81 C82 123.6(3) . . ?
C83 C82 C81 120.1(3) . . ?
C82 C83 C84 115.8(3) . . ?
C82 C83 C86 125.0(3) . . ?
C84 C83 C86 119.2(3) . . ?
C85 C84 C83 120.3(3) . . ?
N9 C85 C84 125.0(3) . . ?
C87 C86 C83 125.5(3) . . ?
C86 C87 C88 127.1(3) . . ?
C93 C88 C89 117.5(3) . . ?
C93 C88 C87 124.9(3) . . ?
C89 C88 C87 117.5(3) . . ?
C90 C89 C88 120.8(3) . . ?
C89 C90 C91 121.7(3) . . ?
C90 C91 C92 117.2(3) . . ?
C90 C91 C94 124.3(3) . . ?
C92 C91 C94 118.6(3) . . ?
C93 C92 C91 121.4(3) . . ?
C92 C93 C88 121.3(3) . . ?
C95 C94 C91 126.5(3) . . ?
C94 C95 C98 125.3(3) . . ?
N10 C96 C97 125.1(3) . . ?
C96 C97 C98 119.0(3) . . ?
C99 C98 C97 116.3(3) . . ?
C99 C98 C95 125.5(3) . . ?
C97 C98 C95 118.2(3) . . ?
C98 C99 C100 120.7(3) . . ?
N10 C100 C99 123.0(3) . . ?
C105 N11 C101 116.1(3) . . ?
C120 N12 C116 116.4(3) . . ?
N11 C101 C102 124.7(3) . . ?
C101 C102 C103 119.3(3) . . ?
C104 C103 C102 116.1(3) . . ?
C104 C103 C106 120.0(3) . . ?
C102 C103 C106 123.9(3) . . ?
C103 C104 C105 120.4(3) . . ?
N11 C105 C104 123.5(3) . . ?
C107 C106 C103 126.8(3) . . ?
C106 C107 C108 128.0(3) . . ?
C109 C108 C113 117.4(3) . . ?
C109 C108 C107 120.3(3) . . ?
C113 C108 C107 122.3(3) . . ?
C110 C109 C108 121.8(3) . . ?
C109 C110 C111 121.1(3) . . ?
C112 C111 C110 117.5(3) . . ?
C112 C111 C114 118.9(3) . . ?
C110 C111 C114 123.6(3) . . ?
C111 C112 C113 121.8(3) . . ?
C112 C113 C108 120.4(3) . . ?
C115 C114 C111 128.3(3) . . ?
C114 C115 C118 126.1(3) . . ?
N12 C116 C117 124.0(3) . . ?
C116 C117 C118 120.2(3) . . ?
C117 C118 C119 116.3(3) . . ?
C117 C118 C115 120.7(3) . . ?
C119 C118 C115 123.1(3) . . ?
C118 C119 C120 118.9(3) . . ?
N12 C120 C119 124.3(3) . . ?
O3S N1S O2S 121.7(3) . . ?
O3S N1S O1S 119.5(3) . . ?
O2S N1S O1S 118.7(3) . . ?
O4S N2S O5S 122.5(4) . . ?
O4S N2S O6S 121.2(3) . . ?
O5S N2S O6S 116.3(3) . . ?
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
Co O3 2.1027(19) . ?
Co O4 2.1091(19) . ?
Co O1 2.1116(19) . ?
Co N1 2.125(2) . ?
Co N3 2.132(2) . ?
Co O2 2.1345(19) . ?
N1 C1 1.341(3) . ?
N1 C5 1.347(3) . ?
N2 C16 1.326(4) . ?
N2 C20 1.337(4) . ?
C1 C2 1.374(4) . ?
C2 C3 1.379(4) . ?
C3 C4 1.396(4) . ?
C3 C6 1.476(4) . ?
C4 C5 1.391(4) . ?
C6 C7 1.302(4) . ?
C7 C8 1.490(4) . ?
C8 C9 1.388(4) . ?
C8 C13 1.391(4) . ?
C9 C10 1.384(4) . ?
C10 C11 1.396(4) . ?
C11 C12 1.391(4) . ?
C11 C14 1.478(4) . ?
C12 C13 1.382(4) . ?
C14 C15 1.302(4) . ?
C15 C18 1.479(4) . ?
C16 C17 1.380(4) . ?
C17 C18 1.390(4) . ?
C18 C19 1.381(4) . ?
C19 C20 1.390(4) . ?
N3 C21 1.342(3) . ?
N3 C25 1.350(3) . ?
N4 C40 1.322(4) . ?
N4 C36 1.336(4) . ?
C21 C22 1.367(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.389(4) . ?
C23 C26 1.467(4) . ?
C24 C25 1.387(4) . ?
C26 C27 1.305(4) . ?
C27 C28 1.487(4) . ?
C28 C29 1.387(4) . ?
C28 C33 1.389(4) . ?
C29 C30 1.384(4) . ?
C30 C31 1.405(4) . ?
C31 C32 1.391(4) . ?
C31 C34 1.467(4) . ?
C32 C33 1.384(4) . ?
C34 C35 1.309(4) . ?
C35 C38 1.482(4) . ?
C36 C37 1.391(4) . ?
C37 C38 1.374(4) . ?
C38 C39 1.390(4) . ?
C39 C40 1.376(4) . ?
N5 C41 1.322(4) . ?
N5 C45 1.322(4) . ?
N6 C56 1.317(4) . ?
N6 C60 1.319(5) . ?
C41 C42 1.368(4) . ?
C42 C43 1.373(4) . ?
C43 C44 1.385(4) . ?
C43 C46 1.503(4) . ?
C44 C45 1.396(4) . ?
C46 C47 1.268(4) . ?
C47 C48 1.491(4) . ?
C48 C53 1.386(4) . ?
C48 C49 1.399(4) . ?
C49 C50 1.374(4) . ?
C50 C51 1.380(4) . ?
C51 C52 1.381(4) . ?
C51 C54 1.496(4) . ?
C52 C53 1.395(4) . ?
C54 C55 1.274(4) . ?
C55 C58 1.470(4) . ?
C56 C57 1.366(4) . ?
C57 C58 1.385(4) . ?
C58 C59 1.390(4) . ?
C59 C60 1.389(5) . ?
N7 C61 1.326(4) . ?
N7 C65 1.334(4) . ?
N8 C80 1.327(4) . ?
N8 C76 1.326(4) . ?
C61 C62 1.386(4) . ?
C62 C63 1.394(4) . ?
C63 C64 1.387(4) . ?
C63 C66 1.469(4) . ?
C64 C65 1.380(4) . ?
C66 C67 1.323(4) . ?
C67 C68 1.476(4) . ?
C68 C69 1.392(4) . ?
C68 C73 1.392(4) . ?
C69 C70 1.386(3) . ?
C70 C71 1.396(4) . ?
C71 C72 1.392(4) . ?
C71 C74 1.472(4) . ?
C72 C73 1.386(4) . ?
C74 C75 1.332(4) . ?
C75 C78 1.470(4) . ?
C76 C77 1.396(4) . ?
C77 C78 1.379(4) . ?
C78 C79 1.390(4) . ?
C79 C80 1.387(4) . ?
N9 C85 1.324(4) . ?
N9 C81 1.346(4) . ?
N10 C96 1.322(4) . ?
N10 C100 1.338(4) . ?
C81 C82 1.387(4) . ?
C82 C83 1.381(4) . ?
C83 C84 1.387(4) . ?
C83 C86 1.476(4) . ?
C84 C85 1.364(4) . ?
C86 C87 1.312(4) . ?
C87 C88 1.482(4) . ?
C88 C93 1.387(4) . ?
C88 C89 1.397(4) . ?
C89 C90 1.380(4) . ?
C90 C91 1.382(4) . ?
C91 C92 1.400(4) . ?
C91 C94 1.481(4) . ?
C92 C93 1.372(4) . ?
C94 C95 1.317(4) . ?
C95 C98 1.484(4) . ?
C96 C97 1.384(4) . ?
C97 C98 1.388(4) . ?
C98 C99 1.380(4) . ?
C99 C100 1.387(4) . ?
N11 C105 1.327(4) . ?
N11 C101 1.333(4) . ?
N12 C120 1.322(4) . ?
N12 C116 1.321(4) . ?
C101 C102 1.380(4) . ?
C102 C103 1.395(4) . ?
C103 C104 1.385(4) . ?
C103 C106 1.469(4) . ?
C104 C105 1.388(4) . ?
C106 C107 1.330(4) . ?
C107 C108 1.470(4) . ?
C108 C109 1.389(4) . ?
C108 C113 1.399(4) . ?
C109 C110 1.381(4) . ?
C110 C111 1.390(4) . ?
C111 C112 1.385(4) . ?
C111 C114 1.473(4) . ?
C112 C113 1.392(4) . ?
C114 C115 1.324(4) . ?
C115 C118 1.470(4) . ?
C116 C117 1.379(4) . ?
C117 C118 1.385(4) . ?
C118 C119 1.392(4) . ?
C119 C120 1.397(4) . ?
N1S O3S 1.218(3) . ?
N1S O2S 1.248(3) . ?
N1S O1S 1.271(3) . ?
N2S O4S 1.192(3) . ?
N2S O5S 1.256(3) . ?
N2S O6S 1.268(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O2A 0.96 1.93 2.759(3) 143.3 .
O1 H1B O4A 0.96 1.83 2.671(3) 144.1 .
O2 H2A O3A 0.96 1.86 2.743(3) 151.9 .
O2 H2B O1A 0.96 1.81 2.684(3) 150.7 .
O3 H3A O5A 0.96 1.99 2.736(3) 132.9 .
O3 H3B O1A 0.96 1.90 2.725(3) 142.4 .
O4 H4A O6A 0.96 1.89 2.751(3) 147.3 .
O4 H4B O2A 0.96 2.17 2.719(3) 114.6 .
O1A H1A1 N5 0.97 1.93 2.725(3) 137.6 1_545
O1A H1A2 N11 0.97 1.82 2.785(3) 171.1 2_545
O2A H2A1 N10 0.97 2.01 2.782(3) 134.7 1_565
O2A H2A2 N8 0.97 1.89 2.849(3) 170.3 2_646
O3A H3A1 N9 0.96 1.92 2.870(3) 170.5 2_545
O3A H3A3 O6A 0.96 1.87 2.771(3) 154.6 .
O4A H4A1 O5S 0.96 1.89 2.850(3) 174.1 .
O4A H4A3 O5A 0.96 1.93 2.865(3) 165.0 .
O5A H5A1 N2 0.96 1.85 2.780(3) 163.3 2_636
O5A H5A2 N7 0.96 2.05 2.796(3) 132.7 2_556
O6A H6A2 N12 0.96 1.99 2.752(3) 135.0 2_635
O6A H6A3 N4 0.96 1.82 2.778(3) 171.5 2
O7A H107 O2S 0.85 2.24 3.051(4) 159.8 .
O7A H207 O6S 0.85 2.08 2.924(4) 169.9 1_545
O8A H108 O1S 0.85 2.08 2.915(4) 166.3 .
