#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179861 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/57/7015743.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_7015743
loop_
_publ_author_name
'Anwar, Muhammad U.'
'Elliott, Andrew S.'
'Thompson, Laurence K.'
'Dawe, Louise N.'
_publ_section_title
;
 Complexes of functionally modified hydrazone ligands--square,
 rectangular (M4), trigonal bipyramidal (M5) and pin-wheel (M6) motifs.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4623
_journal_page_last               4635
_journal_paper_doi               10.1039/c1dt10047e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
'C84 H60 Co5 N30 O6 S6, 2(B F4), F6 Si, 10(H2 O)'
_chemical_formula_sum            'C84 H80 B2 Co5 F14 N30 O16 S6 Si'
_chemical_formula_weight         2568.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.666(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1328(12)
_cell_length_b                   29.758(3)
_cell_length_c                   27.266(3)
_cell_measurement_reflns_used    33675
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      30.7426
_cell_measurement_theta_min      1.9473
_cell_volume                     10308.5(18)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst. 2008. A64, 112-122)'
_computing_structure_solution    'SHELXS-97 (Acta Cryst. 2008. A64, 112-122)'
_diffrn_ambient_temperature      158(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            132880
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.9715
_exptl_absorpt_correction_T_min  0.8781
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5212
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
The Platon Squeeze procedure was applied to recover 394 electrons per
unit cell in six voids (total volume 1636 A3); that is 98.5 electrons
per formula unit (with Z=4). Disordered lattice solvent water molecules
(approximately 10) were present prior to the application of Squeeze,
however, a good point atom model could not be achieved. The application
of Squeeze gave a good improvement in the data statistics and allowed
for a full anisotropic refinement of the core structure.
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         1.524
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1361
_refine_ls_number_reflns         21346
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0723P)²+40.5557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2244
_reflns_number_gt                17835
_reflns_number_total             21346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10047e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        10308.7(17)
_cod_database_code               7015743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.47370(6) 0.59234(3) 0.33323(3) 0.03425(19) Uani 1 1 d . . .
Co2 Co 0.21435(6) 0.66684(3) 0.31881(3) 0.0368(2) Uani 1 1 d . . .
Co3 Co 0.34740(7) 0.55820(3) 0.19186(3) 0.0382(2) Uani 1 1 d . . .
Co4 Co 0.29553(7) 0.68894(3) 0.19119(3) 0.0377(2) Uani 1 1 d . . .
Co5 Co 0.58753(6) 0.69840(3) 0.27596(3) 0.0363(2) Uani 1 1 d . . .
S1 S 0.61232(13) 0.69488(6) 0.45361(6) 0.0433(4) Uani 1 1 d . . .
S2 S 0.21339(14) 0.50424(6) 0.36255(7) 0.0493(4) Uani 1 1 d . . .
S3 S 0.71164(13) 0.51889(6) 0.26739(7) 0.0449(4) Uani 1 1 d . . .
S4 S 0.26055(13) 0.82169(6) 0.26722(7) 0.0466(4) Uani 1 1 d . . .
S5 S 0.50699(15) 0.68628(7) 0.08346(8) 0.0558(5) Uani 1 1 d . . .
S6 S -0.01816(17) 0.62459(8) 0.12307(8) 0.0681(6) Uani 1 1 d . . .
Si1 Si 0.18893(17) 0.92430(7) 0.37174(8) 0.0533(5) Uani 1 1 d . . .
F1 F 0.1903(4) 0.88201(15) 0.41184(18) 0.0709(13) Uani 1 1 d . . .
F2 F 0.1151(4) 0.95582(17) 0.40024(17) 0.0709(13) Uani 1 1 d . . .
F3 F 0.1912(4) 0.96670(16) 0.3304(2) 0.0812(15) Uani 1 1 d . . .
F4 F 0.2979(4) 0.94681(17) 0.4104(2) 0.0773(14) Uani 1 1 d . . .
F5 F 0.2626(5) 0.89319(17) 0.3439(2) 0.0877(16) Uani 1 1 d . . .
F6 F 0.0805(4) 0.90489(17) 0.3325(2) 0.0825(15) Uani 1 1 d . . .
F7 F 0.7881(6) 0.6848(2) 0.0758(2) 0.110(2) Uani 1 1 d . . .
F8 F 0.7231(9) 0.7519(3) 0.0435(3) 0.191(5) Uani 1 1 d . . .
F9 F 0.8652(10) 0.7327(3) 0.0320(3) 0.174(4) Uani 1 1 d . . .
F10 F 0.7375(6) 0.6907(3) -0.0075(2) 0.128(3) Uani 1 1 d . . .
F11 F 0.0129(6) 0.4789(2) 0.4338(3) 0.150(4) Uani 1 1 d U A .
F12 F -0.1176(9) 0.5077(4) 0.3750(4) 0.091(4) Uani 0.596(17) 1 d PU A 1
F13 F -0.1316(14) 0.4406(6) 0.4167(5) 0.130(7) Uani 0.596(17) 1 d PU A 1
F14 F -0.0525(12) 0.4439(5) 0.3575(5) 0.136(6) Uani 0.596(17) 1 d PU A 1
F15 F -0.0699(11) 0.4845(5) 0.3548(5) 0.069(5) Uani 0.404(17) 1 d PU A 2
F16 F -0.1618(18) 0.4813(10) 0.4117(8) 0.146(9) Uani 0.404(17) 1 d PU A 2
F17 F -0.0906(15) 0.4201(5) 0.3973(8) 0.098(8) Uani 0.404(17) 1 d PU A 2
O1 O 0.3792(3) 0.64753(14) 0.34287(15) 0.0361(9) Uani 1 1 d . . .
O2 O 0.3613(3) 0.56655(14) 0.27136(15) 0.0372(9) Uani 1 1 d . . .
O3 O 0.5596(3) 0.62888(13) 0.29127(16) 0.0383(9) Uani 1 1 d . . .
O4 O 0.4211(3) 0.71289(14) 0.24927(15) 0.0374(9) Uani 1 1 d . . .
O5 O 0.3725(3) 0.62904(14) 0.18216(15) 0.0383(9) Uani 1 1 d . . .
O6 O 0.2113(3) 0.66145(15) 0.24008(15) 0.0403(10) Uani 1 1 d . . .
N1 N 0.5759(4) 0.62418(17) 0.39688(18) 0.0364(11) Uani 1 1 d . . .
N2 N 0.3928(4) 0.71287(17) 0.39075(19) 0.0379(11) Uani 1 1 d . . .
N3 N 0.2892(4) 0.71888(17) 0.36165(19) 0.0381(11) Uani 1 1 d . . .
N4 N 0.2835(5) 0.78909(19) 0.3992(2) 0.0555(16) Uani 1 1 d . . .
H4A H 0.3491 0.7871 0.4173 0.067 Uiso 1 1 calc R . .
H4B H 0.2461 0.8131 0.4016 0.067 Uiso 1 1 calc R . .
N5 N 0.0977(4) 0.72249(17) 0.30773(19) 0.0400(12) Uani 1 1 d . . .
N6 N 0.3796(4) 0.55343(16) 0.37098(18) 0.0349(11) Uani 1 1 d . . .
N7 N 0.2042(4) 0.52557(19) 0.25251(19) 0.0433(12) Uani 1 1 d . . .
N8 N 0.2098(4) 0.53602(18) 0.20298(19) 0.0427(12) Uani 1 1 d . . .
N9 N 0.0455(4) 0.5037(2) 0.1726(2) 0.0545(15) Uani 1 1 d . . .
H9A H 0.0375 0.4989 0.2033 0.065 Uiso 1 1 calc R . .
H9B H -0.0043 0.4956 0.1459 0.065 Uiso 1 1 calc R . .
N10 N 0.2401(4) 0.55195(19) 0.11554(19) 0.0434(12) Uani 1 1 d . . .
N11 N 0.5756(4) 0.54053(16) 0.31720(18) 0.0355(11) Uani 1 1 d . . .
N12 N 0.6848(4) 0.61709(17) 0.24460(19) 0.0384(11) Uani 1 1 d . . .
N13 N 0.6653(4) 0.66269(16) 0.23414(18) 0.0353(11) Uani 1 1 d . . .
N14 N 0.7681(5) 0.6574(2) 0.1765(2) 0.0523(15) Uani 1 1 d . . .
H14A H 0.7820 0.6288 0.1832 0.063 Uiso 1 1 calc R . .
H14B H 0.7944 0.6712 0.1539 0.063 Uiso 1 1 calc R . .
N15 N 0.6283(4) 0.74623(17) 0.2213(2) 0.0424(12) Uani 1 1 d . . .
N16 N 0.2348(4) 0.75269(18) 0.2072(2) 0.0405(12) Uani 1 1 d . . .
N17 N 0.4664(4) 0.77380(17) 0.3052(2) 0.0403(12) Uani 1 1 d . . .
N18 N 0.5614(4) 0.74980(17) 0.31910(19) 0.0383(11) Uani 1 1 d . . .
N19 N 0.6194(5) 0.8019(2) 0.3845(2) 0.0616(18) Uani 1 1 d . . .
H19A H 0.5588 0.8162 0.3776 0.074 Uiso 1 1 calc R . .
H19B H 0.6716 0.8111 0.4096 0.074 Uiso 1 1 calc R . .
N20 N 0.7340(4) 0.70492(17) 0.3394(2) 0.0416(12) Uani 1 1 d . . .
N21 N 0.3823(4) 0.70984(18) 0.13867(19) 0.0411(12) Uani 1 1 d . . .
N22 N 0.4952(4) 0.60136(18) 0.1414(2) 0.0445(13) Uani 1 1 d . . .
N23 N 0.4749(4) 0.56146(18) 0.1635(2) 0.0432(12) Uani 1 1 d . . .
N24 N 0.5994(5) 0.5259(2) 0.1290(2) 0.0524(14) Uani 1 1 d . . .
H24A H 0.6169 0.5512 0.1165 0.063 Uiso 1 1 calc R . .
H24B H 0.6305 0.5006 0.1245 0.063 Uiso 1 1 calc R . .
N25 N 0.4102(4) 0.48917(18) 0.1966(2) 0.0431(12) Uani 1 1 d . . .
N26 N 0.1586(4) 0.66526(17) 0.13777(18) 0.0384(11) Uani 1 1 d . . .
N27 N 0.0612(4) 0.61867(19) 0.23699(19) 0.0439(13) Uani 1 1 d . . .
N28 N 0.1003(4) 0.62101(18) 0.28960(19) 0.0400(12) Uani 1 1 d . . .
N29 N -0.0329(4) 0.5731(2) 0.3001(2) 0.0520(15) Uani 1 1 d . . .
H29A H -0.0599 0.5703 0.2672 0.062 Uiso 1 1 calc R . .
H29B H -0.0618 0.5589 0.3215 0.062 Uiso 1 1 calc R . .
N30 N 0.1734(4) 0.63512(19) 0.3845(2) 0.0449(13) Uani 1 1 d . . .
C1 C 0.7077(5) 0.6540(2) 0.4626(2) 0.0393(14) Uani 1 1 d . . .
C2 C 0.8062(5) 0.6527(3) 0.4983(3) 0.0523(17) Uani 1 1 d . . .
H2 H 0.8291 0.6768 0.5213 0.063 Uiso 1 1 calc R . .
C3 C 0.8684(5) 0.6151(2) 0.4986(3) 0.0494(16) Uani 1 1 d . . .
H3 H 0.9341 0.6131 0.5231 0.059 Uiso 1 1 calc R . .
C4 C 0.8375(5) 0.5805(2) 0.4641(3) 0.0480(16) Uani 1 1 d . . .
H4 H 0.8830 0.5556 0.4649 0.058 Uiso 1 1 calc R . .
C5 C 0.7421(5) 0.5816(2) 0.4289(2) 0.0407(14) Uani 1 1 d . . .
H5 H 0.7211 0.5578 0.4053 0.049 Uiso 1 1 calc R . .
C6 C 0.6773(5) 0.6183(2) 0.4286(2) 0.0365(13) Uani 1 1 d . . .
C7 C 0.5347(4) 0.66308(19) 0.4062(2) 0.0331(12) Uani 1 1 d . . .
C8 C 0.4289(4) 0.6754(2) 0.3779(2) 0.0333(12) Uani 1 1 d . . .
C9 C 0.2412(5) 0.7561(2) 0.3684(3) 0.0433(15) Uani 1 1 d . . .
C10 C 0.1300(5) 0.7586(2) 0.3376(2) 0.0400(14) Uani 1 1 d . . .
C11 C 0.0669(5) 0.7952(2) 0.3388(3) 0.0529(17) Uani 1 1 d . . .
H11 H 0.0925 0.8201 0.3600 0.063 Uiso 1 1 calc R . .
C12 C -0.0355(6) 0.7948(3) 0.3080(3) 0.064(2) Uani 1 1 d . . .
H12 H -0.0813 0.8195 0.3083 0.077 Uiso 1 1 calc R . .
C13 C -0.0695(6) 0.7583(3) 0.2773(3) 0.062(2) Uani 1 1 d . . .
H13 H -0.1390 0.7574 0.2560 0.074 Uiso 1 1 calc R . .
C14 C 0.0000(6) 0.7227(3) 0.2783(3) 0.0534(17) Uani 1 1 d . . .
H14 H -0.0234 0.6975 0.2570 0.064 Uiso 1 1 calc R . .
C15 C 0.2893(5) 0.5172(2) 0.4234(2) 0.0470(16) Uani 1 1 d . . .
C16 C 0.2700(6) 0.5053(3) 0.4701(3) 0.0563(18) Uani 1 1 d . . .
H16 H 0.2117 0.4870 0.4719 0.068 Uiso 1 1 calc R . .
C17 C 0.3394(6) 0.5212(3) 0.5132(3) 0.0545(18) Uani 1 1 d . . .
H17 H 0.3284 0.5141 0.5454 0.065 Uiso 1 1 calc R . .
C18 C 0.4252(6) 0.5475(2) 0.5105(3) 0.0497(16) Uani 1 1 d . . .
H18 H 0.4722 0.5574 0.5411 0.060 Uiso 1 1 calc R . .
C19 C 0.4446(5) 0.5598(2) 0.4648(2) 0.0459(15) Uani 1 1 d . . .
H19 H 0.5029 0.5782 0.4635 0.055 Uiso 1 1 calc R . .
C20 C 0.3744(5) 0.5440(2) 0.4204(2) 0.0397(14) Uani 1 1 d . . .
C21 C 0.2996(5) 0.5355(2) 0.3380(2) 0.0382(13) Uani 1 1 d . . .
C22 C 0.2868(5) 0.5429(2) 0.2836(2) 0.0388(13) Uani 1 1 d . . .
C23 C 0.1330(5) 0.5231(2) 0.1666(2) 0.0451(15) Uani 1 1 d . . .
C24 C 0.1460(6) 0.5342(2) 0.1155(2) 0.0484(16) Uani 1 1 d . . .
C25 C 0.0685(7) 0.5295(3) 0.0710(3) 0.068(2) Uani 1 1 d . . .
H25 H 0.0022 0.5170 0.0716 0.082 Uiso 1 1 calc R . .
C26 C 0.0874(7) 0.5429(3) 0.0256(3) 0.070(2) Uani 1 1 d . . .
H26 H 0.0348 0.5398 -0.0053 0.084 Uiso 1 1 calc R . .
C27 C 0.1834(7) 0.5607(3) 0.0262(3) 0.064(2) Uani 1 1 d . . .
H27 H 0.1980 0.5707 -0.0044 0.077 Uiso 1 1 calc R . .
C28 C 0.2589(6) 0.5642(3) 0.0713(3) 0.0539(18) Uani 1 1 d . . .
H28 H 0.3263 0.5757 0.0711 0.065 Uiso 1 1 calc R . .
C29 C 0.6626(5) 0.4766(2) 0.2988(2) 0.0419(14) Uani 1 1 d . . .
C30 C 0.6836(6) 0.4310(2) 0.3002(3) 0.0522(17) Uani 1 1 d . . .
H30 H 0.7319 0.4191 0.2828 0.063 Uiso 1 1 calc R . .
C31 C 0.6337(6) 0.4028(2) 0.3270(3) 0.0580(19) Uani 1 1 d . . .
H31 H 0.6490 0.3716 0.3293 0.070 Uiso 1 1 calc R . .
C32 C 0.5602(6) 0.4211(2) 0.3508(3) 0.0498(16) Uani 1 1 d . . .
H32 H 0.5245 0.4015 0.3683 0.060 Uiso 1 1 calc R . .
C33 C 0.5382(5) 0.4656(2) 0.3496(2) 0.0425(14) Uani 1 1 d . . .
H33 H 0.4887 0.4770 0.3665 0.051 Uiso 1 1 calc R . .
C34 C 0.5897(5) 0.4946(2) 0.3230(2) 0.0379(13) Uani 1 1 d . . .
C35 C 0.6328(5) 0.5561(2) 0.2884(2) 0.0361(13) Uani 1 1 d . . .
C36 C 0.6254(4) 0.6043(2) 0.2741(2) 0.0342(12) Uani 1 1 d . . .
C37 C 0.7072(5) 0.6799(2) 0.2006(2) 0.0399(14) Uani 1 1 d . . .
C38 C 0.6851(5) 0.7287(2) 0.1913(3) 0.0446(15) Uani 1 1 d . . .
C39 C 0.7185(6) 0.7537(2) 0.1558(3) 0.0535(18) Uani 1 1 d . . .
H39 H 0.7581 0.7403 0.1349 0.064 Uiso 1 1 calc R . .
C40 C 0.6931(6) 0.7988(3) 0.1515(3) 0.059(2) Uani 1 1 d . . .
H40 H 0.7147 0.8168 0.1271 0.071 Uiso 1 1 calc R . .
C41 C 0.6376(6) 0.8175(3) 0.1816(3) 0.059(2) Uani 1 1 d . . .
H41 H 0.6212 0.8487 0.1791 0.071 Uiso 1 1 calc R . .
C42 C 0.6044(6) 0.7906(2) 0.2167(3) 0.0528(17) Uani 1 1 d . . .
H42 H 0.5644 0.8036 0.2376 0.063 Uiso 1 1 calc R . .
C43 C 0.1435(5) 0.8172(2) 0.2199(3) 0.0473(16) Uani 1 1 d . . .
C44 C 0.0576(6) 0.8464(3) 0.2107(3) 0.063(2) Uani 1 1 d . . .
H44 H 0.0574 0.8723 0.2311 0.076 Uiso 1 1 calc R . .
C45 C -0.0270(6) 0.8362(3) 0.1707(4) 0.074(3) Uani 1 1 d . . .
H45 H -0.0862 0.8556 0.1634 0.088 Uiso 1 1 calc R . .
C46 C -0.0281(6) 0.7980(3) 0.1407(3) 0.063(2) Uani 1 1 d . . .
H46 H -0.0870 0.7925 0.1130 0.075 Uiso 1 1 calc R . .
C47 C 0.0557(6) 0.7680(3) 0.1510(3) 0.0552(18) Uani 1 1 d . . .
H47 H 0.0543 0.7415 0.1314 0.066 Uiso 1 1 calc R . .
C48 C 0.1425(5) 0.7782(2) 0.1914(3) 0.0468(16) Uani 1 1 d . . .
C49 C 0.3003(5) 0.77221(19) 0.2460(2) 0.0361(13) Uani 1 1 d . . .
C50 C 0.4031(5) 0.75130(19) 0.2688(2) 0.0361(13) Uani 1 1 d . . .
C51 C 0.6323(5) 0.7664(2) 0.3568(2) 0.0419(14) Uani 1 1 d . . .
C52 C 0.7334(5) 0.7412(2) 0.3689(2) 0.0428(15) Uani 1 1 d . . .
C53 C 0.8212(5) 0.7535(3) 0.4072(3) 0.0498(17) Uani 1 1 d . . .
H53 H 0.8197 0.7797 0.4269 0.060 Uiso 1 1 calc R . .
C54 C 0.9104(6) 0.7270(3) 0.4160(3) 0.0577(19) Uani 1 1 d . . .
H54 H 0.9709 0.7346 0.4421 0.069 Uiso 1 1 calc R . .
C55 C 0.9102(6) 0.6893(3) 0.3862(3) 0.0549(18) Uani 1 1 d . . .
H55 H 0.9702 0.6703 0.3915 0.066 Uiso 1 1 calc R . .
C56 C 0.8205(6) 0.6799(2) 0.3484(3) 0.0496(16) Uani 1 1 d . . .
H56 H 0.8208 0.6542 0.3278 0.060 Uiso 1 1 calc R . .
C57 C 0.4582(6) 0.7411(3) 0.0776(3) 0.0527(17) Uani 1 1 d . . .
C58 C 0.4735(7) 0.7748(3) 0.0456(3) 0.069(2) Uani 1 1 d . . .
H58 H 0.5159 0.7700 0.0225 0.083 Uiso 1 1 calc R . .
C59 C 0.4265(7) 0.8152(3) 0.0478(3) 0.069(2) Uani 1 1 d . . .
H59 H 0.4389 0.8391 0.0270 0.082 Uiso 1 1 calc R . .
C60 C 0.3602(7) 0.8224(3) 0.0800(3) 0.063(2) Uani 1 1 d . . .
H60 H 0.3277 0.8509 0.0805 0.075 Uiso 1 1 calc R . .
C61 C 0.3419(6) 0.7884(2) 0.1109(3) 0.0529(18) Uani 1 1 d . . .
H61 H 0.2959 0.7930 0.1323 0.063 Uiso 1 1 calc R . .
C62 C 0.3912(5) 0.7479(2) 0.1102(3) 0.0469(16) Uani 1 1 d . . .
C63 C 0.4387(5) 0.6769(2) 0.1285(2) 0.0442(15) Uani 1 1 d . . .
C64 C 0.4359(5) 0.6328(2) 0.1528(2) 0.0421(14) Uani 1 1 d . . .
C65 C 0.5249(5) 0.5259(2) 0.1550(3) 0.0474(16) Uani 1 1 d . . .
C66 C 0.4914(5) 0.4839(2) 0.1752(2) 0.0459(16) Uani 1 1 d . . .
C67 C 0.5360(7) 0.4419(3) 0.1712(3) 0.063(2) Uani 1 1 d . . .
H67 H 0.5927 0.4387 0.1556 0.076 Uiso 1 1 calc R . .
C68 C 0.4947(7) 0.4053(3) 0.1906(3) 0.063(2) Uani 1 1 d . . .
H68 H 0.5232 0.3762 0.1884 0.076 Uiso 1 1 calc R . .
C69 C 0.4141(7) 0.4105(3) 0.2125(3) 0.063(2) Uani 1 1 d . . .
H69 H 0.3859 0.3853 0.2261 0.076 Uiso 1 1 calc R . .
C70 C 0.3734(6) 0.4529(2) 0.2148(3) 0.0509(17) Uani 1 1 d . . .
H70 H 0.3164 0.4564 0.2301 0.061 Uiso 1 1 calc R . .
C71 C 0.0182(6) 0.6423(3) 0.0705(3) 0.068(2) Uani 1 1 d . . .
C72 C -0.0345(8) 0.6386(4) 0.0185(3) 0.087(3) Uani 1 1 d . . .
H72 H -0.1015 0.6245 0.0086 0.105 Uiso 1 1 calc R . .
C73 C 0.0112(8) 0.6553(4) -0.0174(3) 0.087(3) Uani 1 1 d . . .
H73 H -0.0236 0.6524 -0.0523 0.105 Uiso 1 1 calc R . .
C74 C 0.1145(8) 0.6778(4) -0.0020(3) 0.087(3) Uani 1 1 d . . .
H74 H 0.1451 0.6897 -0.0273 0.105 Uiso 1 1 calc R . .
C75 C 0.1655(6) 0.6819(3) 0.0466(3) 0.0579(19) Uani 1 1 d . . .
H75 H 0.2323 0.6962 0.0562 0.069 Uiso 1 1 calc R . .
C76 C 0.1168(7) 0.6640(3) 0.0843(3) 0.063(2) Uani 1 1 d . . .
C77 C 0.0959(5) 0.6444(2) 0.1603(2) 0.0412(14) Uani 1 1 d . . .
C78 C 0.1255(5) 0.6407(2) 0.2163(2) 0.0378(13) Uani 1 1 d . . .
C79 C 0.0509(5) 0.5985(2) 0.3173(2) 0.0436(15) Uani 1 1 d . . .
C80 C 0.0948(5) 0.6048(2) 0.3727(2) 0.0422(14) Uani 1 1 d . . .
C81 C 0.0599(5) 0.5822(2) 0.4088(3) 0.0483(16) Uani 1 1 d . . .
H81 H 0.0051 0.5606 0.3992 0.058 Uiso 1 1 calc R . .
C82 C 0.1049(6) 0.5909(3) 0.4596(3) 0.0565(19) Uani 1 1 d . . .
H82 H 0.0815 0.5754 0.4852 0.068 Uiso 1 1 calc R . .
C83 C 0.1835(6) 0.6222(3) 0.4722(3) 0.062(2) Uani 1 1 d . . .
H83 H 0.2149 0.6293 0.5067 0.074 Uiso 1 1 calc R . .
C84 C 0.2164(6) 0.6434(3) 0.4334(3) 0.0534(18) Uani 1 1 d . . .
H84 H 0.2720 0.6647 0.4421 0.064 Uiso 1 1 calc R . .
B1 B 0.7713(16) 0.7138(7) 0.0361(5) 0.115(6) Uani 1 1 d . . .
B2 B -0.0662(12) 0.4658(4) 0.3975(4) 0.083(3) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
Si Si 0.0817 0.0704 '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
O2 Co1 O3 96.77(16) . . ?
O2 Co1 O1 93.94(16) . . ?
O3 Co1 O1 94.50(16) . . ?
O2 Co1 N1 173.66(18) . . ?
O3 Co1 N1 84.19(18) . . ?
O1 Co1 N1 79.73(17) . . ?
O2 Co1 N6 79.22(17) . . ?
O3 Co1 N6 175.98(18) . . ?
O1 Co1 N6 86.09(17) . . ?
N1 Co1 N6 99.83(19) . . ?
O2 Co1 N11 85.51(18) . . ?
O3 Co1 N11 79.25(17) . . ?
O1 Co1 N11 173.61(17) . . ?
N1 Co1 N11 100.82(19) . . ?
N6 Co1 N11 100.04(18) . . ?
N28 Co2 N3 159.3(2) . . ?
N28 Co2 O6 74.48(18) . . ?
N3 Co2 O6 121.02(18) . . ?
N28 Co2 O1 121.28(19) . . ?
N3 Co2 O1 74.28(17) . . ?
O6 Co2 O1 92.68(16) . . ?
N28 Co2 N30 74.0(2) . . ?
N3 Co2 N30 92.4(2) . . ?
O6 Co2 N30 146.51(19) . . ?
O1 Co2 N30 94.06(18) . . ?
N28 Co2 N5 91.9(2) . . ?
N3 Co2 N5 74.18(19) . . ?
O6 Co2 N5 94.72(18) . . ?
O1 Co2 N5 146.80(17) . . ?
N30 Co2 N5 97.3(2) . . ?
N23 Co3 N8 159.3(2) . . ?
N23 Co3 O2 121.06(19) . . ?
N8 Co3 O2 74.69(18) . . ?
N23 Co3 O5 74.86(19) . . ?
N8 Co3 O5 120.5(2) . . ?
O2 Co3 O5 91.95(16) . . ?
N23 Co3 N25 74.5(2) . . ?
N8 Co3 N25 91.3(2) . . ?
O2 Co3 N25 96.56(18) . . ?
O5 Co3 N25 148.20(18) . . ?
N23 Co3 N10 92.1(2) . . ?
N8 Co3 N10 74.4(2) . . ?
O2 Co3 N10 146.55(18) . . ?
O5 Co3 N10 92.72(18) . . ?
N25 Co3 N10 96.7(2) . . ?
O5 Co4 O4 93.86(16) . . ?
O5 Co4 O6 95.18(16) . . ?
O4 Co4 O6 95.31(16) . . ?
O5 Co4 N26 89.25(18) . . ?
O4 Co4 N26 174.10(18) . . ?
O6 Co4 N26 79.41(18) . . ?
O5 Co4 N21 79.27(18) . . ?
O4 Co4 N21 87.51(18) . . ?
O6 Co4 N21 173.96(19) . . ?
N26 Co4 N21 98.0(2) . . ?
O5 Co4 N16 172.77(19) . . ?
O4 Co4 N16 78.93(18) . . ?
O6 Co4 N16 86.17(18) . . ?
N26 Co4 N16 98.0(2) . . ?
N21 Co4 N16 99.6(2) . . ?
N18 Co5 N13 156.6(2) . . ?
N18 Co5 O3 123.55(19) . . ?
N13 Co5 O3 74.90(17) . . ?
N18 Co5 O4 74.80(18) . . ?
N13 Co5 O4 121.86(18) . . ?
O3 Co5 O4 92.83(16) . . ?
N18 Co5 N15 90.7(2) . . ?
N13 Co5 N15 73.46(19) . . ?
O3 Co5 N15 145.53(18) . . ?
O4 Co5 N15 92.37(18) . . ?
N18 Co5 N20 74.0(2) . . ?
N13 Co5 N20 91.3(2) . . ?
O3 Co5 N20 95.05(18) . . ?
O4 Co5 N20 146.77(18) . . ?
N15 Co5 N20 99.0(2) . . ?
C7 S1 C1 89.4(3) . . ?
C21 S2 C15 88.7(3) . . ?
C35 S3 C29 88.4(3) . . ?
C49 S4 C43 88.4(3) . . ?
C63 S5 C57 88.4(3) . . ?
C77 S6 C71 90.1(4) . . ?
F6 Si1 F5 90.9(3) . . ?
F6 Si1 F1 91.5(3) . . ?
F5 Si1 F1 88.2(3) . . ?
F6 Si1 F2 89.5(3) . . ?
F5 Si1 F2 179.6(4) . . ?
F1 Si1 F2 91.7(3) . . ?
F6 Si1 F4 177.0(3) . . ?
F5 Si1 F4 90.4(3) . . ?
F1 Si1 F4 91.3(3) . . ?
F2 Si1 F4 89.2(3) . . ?
F6 Si1 F3 89.3(3) . . ?
F5 Si1 F3 90.0(3) . . ?
F1 Si1 F3 178.1(3) . . ?
F2 Si1 F3 90.1(3) . . ?
F4 Si1 F3 88.0(3) . . ?
C8 O1 Co1 112.6(3) . . ?
C8 O1 Co2 109.0(3) . . ?
Co1 O1 Co2 137.60(19) . . ?
C22 O2 Co1 114.3(4) . . ?
C22 O2 Co3 108.4(3) . . ?
Co1 O2 Co3 136.2(2) . . ?
C36 O3 Co1 113.5(3) . . ?
C36 O3 Co5 108.0(3) . . ?
Co1 O3 Co5 137.9(2) . . ?
C50 O4 Co4 114.6(4) . . ?
C50 O4 Co5 107.9(4) . . ?
Co4 O4 Co5 136.0(2) . . ?
C64 O5 Co4 113.8(4) . . ?
C64 O5 Co3 107.5(4) . . ?
Co4 O5 Co3 136.3(2) . . ?
C78 O6 Co4 113.3(4) . . ?
C78 O6 Co2 109.2(4) . . ?
Co4 O6 Co2 136.6(2) . . ?
C7 N1 C6 111.2(5) . . ?
C7 N1 Co1 109.9(4) . . ?
C6 N1 Co1 138.6(4) . . ?
C8 N2 N3 109.0(5) . . ?
C9 N3 N2 117.4(5) . . ?
C9 N3 Co2 123.0(4) . . ?
N2 N3 Co2 119.1(4) . . ?
C9 N4 H4A 120.0 . . ?
C9 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C14 N5 C10 118.0(6) . . ?
C14 N5 Co2 127.6(5) . . ?
C10 N5 Co2 114.2(4) . . ?
C21 N6 C20 110.8(5) . . ?
C21 N6 Co1 110.5(4) . . ?
C20 N6 Co1 138.6(4) . . ?
C22 N7 N8 107.4(5) . . ?
C23 N8 N7 117.0(5) . . ?
C23 N8 Co3 122.8(4) . . ?
N7 N8 Co3 118.9(4) . . ?
C23 N9 H9A 120.0 . . ?
C23 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C28 N10 C24 118.9(6) . . ?
C28 N10 Co3 127.4(5) . . ?
C24 N10 Co3 113.7(4) . . ?
C35 N11 C34 109.9(5) . . ?
C35 N11 Co1 110.4(4) . . ?
C34 N11 Co1 139.1(4) . . ?
C36 N12 N13 107.5(5) . . ?
C37 N13 N12 116.3(5) . . ?
C37 N13 Co5 124.1(4) . . ?
N12 N13 Co5 119.3(4) . . ?
C37 N14 H14A 120.0 . . ?
C37 N14 H14B 120.0 . . ?
H14A N14 H14B 120.0 . . ?
C38 N15 C42 118.3(6) . . ?
C38 N15 Co5 115.1(4) . . ?
C42 N15 Co5 126.6(5) . . ?
C49 N16 C48 110.2(5) . . ?
C49 N16 Co4 110.6(4) . . ?
C48 N16 Co4 138.9(5) . . ?
C50 N17 N18 107.2(5) . . ?
C51 N18 N17 115.6(5) . . ?
C51 N18 Co5 123.9(4) . . ?
N17 N18 Co5 120.0(4) . . ?
C51 N19 H19A 120.0 . . ?
C51 N19 H19B 120.0 . . ?
H19A N19 H19B 120.0 . . ?
C56 N20 C52 118.2(6) . . ?
C56 N20 Co5 128.3(5) . . ?
C52 N20 Co5 113.3(4) . . ?
C63 N21 C62 111.2(6) . . ?
C63 N21 Co4 110.6(4) . . ?
C62 N21 Co4 138.0(5) . . ?
C64 N22 N23 108.5(5) . . ?
C65 N23 N22 117.2(5) . . ?
C65 N23 Co3 122.5(4) . . ?
N22 N23 Co3 118.6(4) . . ?
C65 N24 H24A 120.0 . . ?
C65 N24 H24B 120.0 . . ?
H24A N24 H24B 120.0 . . ?
C70 N25 C66 118.0(6) . . ?
C70 N25 Co3 127.8(5) . . ?
C66 N25 Co3 114.1(4) . . ?
C77 N26 C76 110.1(6) . . ?
C77 N26 Co4 111.1(4) . . ?
C76 N26 Co4 138.7(5) . . ?
C78 N27 N28 108.0(5) . . ?
C79 N28 N27 117.6(5) . . ?
C79 N28 Co2 123.0(4) . . ?
N27 N28 Co2 118.6(4) . . ?
C79 N29 H29A 120.0 . . ?
C79 N29 H29B 120.0 . . ?
H29A N29 H29B 120.0 . . ?
C84 N30 C80 118.0(6) . . ?
C84 N30 Co2 127.1(5) . . ?
C80 N30 Co2 114.9(4) . . ?
C6 C1 C2 119.7(6) . . ?
C6 C1 S1 111.6(4) . . ?
C2 C1 S1 128.7(5) . . ?
C3 C2 C1 117.6(7) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C2 C3 C4 121.7(6) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 118.3(6) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C1 121.6(6) . . ?
C5 C6 N1 126.1(6) . . ?
C1 C6 N1 112.3(5) . . ?
N1 C7 C8 120.0(5) . . ?
N1 C7 S1 115.6(4) . . ?
C8 C7 S1 124.4(4) . . ?
N2 C8 O1 126.6(5) . . ?
N2 C8 C7 116.2(5) . . ?
O1 C8 C7 117.3(5) . . ?
N3 C9 N4 125.4(6) . . ?
N3 C9 C10 113.6(5) . . ?
N4 C9 C10 121.0(6) . . ?
N5 C10 C11 123.1(6) . . ?
N5 C10 C9 114.4(5) . . ?
C11 C10 C9 122.5(6) . . ?
C10 C11 C12 118.4(7) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C13 C12 C11 119.2(7) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 118.6(7) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
N5 C14 C13 122.7(7) . . ?
N5 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C20 C15 C16 122.0(6) . . ?
C20 C15 S2 110.1(5) . . ?
C16 C15 S2 127.9(6) . . ?
C17 C16 C15 117.0(7) . . ?
C17 C16 H16 121.5 . . ?
C15 C16 H16 121.5 . . ?
C16 C17 C18 121.4(7) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 122.2(7) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C20 117.3(6) . . ?
C18 C19 H19 121.4 . . ?
C20 C19 H19 121.4 . . ?
C15 C20 N6 114.1(6) . . ?
C15 C20 C19 120.2(6) . . ?
N6 C20 C19 125.7(6) . . ?
N6 C21 C22 120.0(5) . . ?
N6 C21 S2 116.3(5) . . ?
C22 C21 S2 123.7(5) . . ?
N7 C22 O2 126.7(6) . . ?
N7 C22 C21 117.5(5) . . ?
O2 C22 C21 115.8(5) . . ?
N8 C23 N9 124.7(6) . . ?
N8 C23 C24 113.8(6) . . ?
N9 C23 C24 121.3(6) . . ?
N10 C24 C25 121.1(6) . . ?
N10 C24 C23 114.3(6) . . ?
C25 C24 C23 124.6(7) . . ?
C24 C25 C26 119.8(8) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 118.5(7) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 119.8(7) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
N10 C28 C27 121.9(7) . . ?
N10 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C30 C29 C34 121.3(6) . . ?
C30 C29 S3 128.9(5) . . ?
C34 C29 S3 109.8(5) . . ?
C31 C30 C29 119.3(7) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 119.0(6) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 122.4(7) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 119.0(6) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
N11 C34 C29 114.4(6) . . ?
N11 C34 C33 126.6(6) . . ?
C29 C34 C33 118.9(6) . . ?
N11 C35 C36 119.6(5) . . ?
N11 C35 S3 117.5(5) . . ?
C36 C35 S3 122.9(4) . . ?
O3 C36 N12 127.3(5) . . ?
O3 C36 C35 117.0(5) . . ?
N12 C36 C35 115.7(5) . . ?
N13 C37 N14 124.5(6) . . ?
N13 C37 C38 114.1(6) . . ?
N14 C37 C38 121.4(6) . . ?
N15 C38 C39 122.8(6) . . ?
N15 C38 C37 112.9(6) . . ?
C39 C38 C37 124.2(6) . . ?
C38 C39 C40 118.2(7) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
C41 C40 C39 120.3(7) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 119.3(7) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
N15 C42 C41 121.1(7) . . ?
N15 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C48 121.7(7) . . ?
C44 C43 S4 127.3(6) . . ?
C48 C43 S4 110.9(5) . . ?
C45 C44 C43 117.1(8) . . ?
C45 C44 H44 121.4 . . ?
C43 C44 H44 121.4 . . ?
C44 C45 C46 122.0(7) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C47 C46 C45 120.9(7) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C46 C47 C48 117.6(7) . . ?
C46 C47 H47 121.2 . . ?
C48 C47 H47 121.2 . . ?
C43 C48 N16 113.2(6) . . ?
C43 C48 C47 120.5(7) . . ?
N16 C48 C47 126.3(7) . . ?
N16 C49 C50 119.7(5) . . ?
N16 C49 S4 117.2(5) . . ?
C50 C49 S4 123.1(5) . . ?
N17 C50 O4 127.7(5) . . ?
N17 C50 C49 116.3(5) . . ?
O4 C50 C49 115.9(5) . . ?
N18 C51 N19 125.5(6) . . ?
N18 C51 C52 113.9(6) . . ?
N19 C51 C52 120.6(6) . . ?
N20 C52 C53 121.9(6) . . ?
N20 C52 C51 114.3(6) . . ?
C53 C52 C51 123.8(6) . . ?
C54 C53 C52 119.0(7) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C53 C54 C55 119.0(7) . . ?
C53 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C56 C55 C54 118.3(7) . . ?
C56 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
N20 C56 C55 123.6(7) . . ?
N20 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
C58 C57 C62 120.5(7) . . ?
C58 C57 S5 129.0(6) . . ?
C62 C57 S5 110.4(5) . . ?
C59 C58 C57 118.3(8) . . ?
C59 C58 H58 120.9 . . ?
C57 C58 H58 120.9 . . ?
C58 C59 C60 121.7(8) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C61 C60 C59 120.2(8) . . ?
C61 C60 H60 119.9 . . ?
C59 C60 H60 119.9 . . ?
C62 C61 C60 118.8(8) . . ?
C62 C61 H61 120.6 . . ?
C60 C61 H61 120.6 . . ?
C61 C62 N21 127.0(7) . . ?
C61 C62 C57 120.3(7) . . ?
N21 C62 C57 112.7(6) . . ?
N21 C63 C64 119.7(6) . . ?
N21 C63 S5 117.3(5) . . ?
C64 C63 S5 122.9(5) . . ?
O5 C64 N22 126.9(6) . . ?
O5 C64 C63 116.5(6) . . ?
N22 C64 C63 116.6(6) . . ?
N23 C65 N24 124.3(6) . . ?
N23 C65 C66 114.3(6) . . ?
N24 C65 C66 121.4(7) . . ?
N25 C66 C67 122.1(7) . . ?
N25 C66 C65 114.0(6) . . ?
C67 C66 C65 123.9(7) . . ?
C68 C67 C66 117.6(8) . . ?
C68 C67 H67 121.2 . . ?
C66 C67 H67 121.2 . . ?
C69 C68 C67 120.4(7) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C70 118.8(7) . . ?
C68 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
N25 C70 C69 123.0(7) . . ?
N25 C70 H70 118.5 . . ?
C69 C70 H70 118.5 . . ?
C76 C71 C72 119.2(9) . . ?
C76 C71 S6 110.5(6) . . ?
C72 C71 S6 130.4(8) . . ?
C73 C72 C71 119.8(10) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C72 C73 C74 120.1(9) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 121.3(9) . . ?
C75 C74 H74 119.3 . . ?
C73 C74 H74 119.3 . . ?
C74 C75 C76 118.3(8) . . ?
C74 C75 H75 120.9 . . ?
C76 C75 H75 120.9 . . ?
C71 C76 N26 112.1(7) . . ?
C71 C76 C75 121.4(7) . . ?
N26 C76 C75 126.5(7) . . ?
N26 C77 C78 119.3(6) . . ?
N26 C77 S6 117.0(5) . . ?
C78 C77 S6 123.6(5) . . ?
N27 C78 O6 126.5(5) . . ?
N27 C78 C77 117.1(5) . . ?
O6 C78 C77 116.4(5) . . ?
N28 C79 N29 125.7(6) . . ?
N28 C79 C80 113.7(6) . . ?
N29 C79 C80 120.6(6) . . ?
N30 C80 C81 122.3(6) . . ?
N30 C80 C79 113.9(6) . . ?
C81 C80 C79 123.7(6) . . ?
C80 C81 C82 119.5(7) . . ?
C80 C81 H81 120.2 . . ?
C82 C81 H81 120.2 . . ?
C83 C82 C81 118.8(7) . . ?
C83 C82 H82 120.6 . . ?
C81 C82 H82 120.6 . . ?
C82 C83 C84 118.5(7) . . ?
C82 C83 H83 120.8 . . ?
C84 C83 H83 120.8 . . ?
N30 C84 C83 122.9(7) . . ?
N30 C84 H84 118.6 . . ?
C83 C84 H84 118.6 . . ?
F8 B1 F10 120.2(13) . . ?
F8 B1 F7 114.0(11) . . ?
F10 B1 F7 109.1(16) . . ?
F8 B1 F9 97.7(17) . . ?
F10 B1 F9 103.7(11) . . ?
F7 B1 F9 110.8(13) . . ?
F15 B2 F11 113.6(11) . . ?
F11 B2 F14 121.8(15) . . ?
F11 B2 F13 109.7(11) . . ?
F14 B2 F13 106.4(13) . . ?
F15 B2 F17 117.8(15) . . ?
F11 B2 F17 115.6(12) . . ?
F11 B2 F12 104.8(9) . . ?
F14 B2 F12 102.5(12) . . ?
F13 B2 F12 111.3(15) . . ?
F15 B2 F16 105.3(16) . . ?
F11 B2 F16 105.9(13) . . ?
F14 B2 F16 132.3(15) . . ?
F17 B2 F16 95.5(16) . . ?
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 O2 2.086(4) . ?
Co1 O3 2.102(4) . ?
Co1 O1 2.114(4) . ?
Co1 N1 2.129(5) . ?
Co1 N6 2.138(5) . ?
Co1 N11 2.157(5) . ?
Co2 N28 2.033(5) . ?
Co2 N3 2.036(5) . ?
Co2 O6 2.143(4) . ?
Co2 O1 2.175(4) . ?
Co2 N30 2.209(5) . ?
Co2 N5 2.224(5) . ?
Co3 N23 2.016(6) . ?
Co3 N8 2.018(5) . ?
Co3 O2 2.143(4) . ?
Co3 O5 2.161(4) . ?
Co3 N25 2.205(5) . ?
Co3 N10 2.206(5) . ?
Co4 O5 2.094(4) . ?
Co4 O4 2.101(4) . ?
Co4 O6 2.101(4) . ?
Co4 N26 2.127(5) . ?
Co4 N21 2.136(5) . ?
Co4 N16 2.145(5) . ?
Co5 N18 2.011(5) . ?
Co5 N13 2.015(5) . ?
Co5 O3 2.160(4) . ?
Co5 O4 2.165(4) . ?
Co5 N15 2.223(5) . ?
Co5 N20 2.246(5) . ?
S1 C7 1.714(6) . ?
S1 C1 1.719(6) . ?
S2 C21 1.727(6) . ?
S2 C15 1.749(7) . ?
S3 C35 1.712(6) . ?
S3 C29 1.735(7) . ?
S4 C49 1.711(6) . ?
S4 C43 1.744(7) . ?
S5 C63 1.717(7) . ?
S5 C57 1.746(8) . ?
S6 C77 1.689(7) . ?
S6 C71 1.706(9) . ?
Si1 F6 1.654(5) . ?
Si1 F5 1.655(5) . ?
Si1 F1 1.664(5) . ?
Si1 F2 1.675(5) . ?
Si1 F4 1.686(5) . ?
Si1 F3 1.698(5) . ?
F7 B1 1.360(14) . ?
F8 B1 1.338(17) . ?
F9 B1 1.38(2) . ?
F10 B1 1.347(19) . ?
F11 B2 1.301(13) . ?
F12 B2 1.475(16) . ?
F13 B2 1.342(18) . ?
F14 B2 1.320(15) . ?
F15 B2 1.281(16) . ?
F16 B2 1.48(2) . ?
F17 B2 1.40(2) . ?
O1 C8 1.309(7) . ?
O2 C22 1.314(7) . ?
O3 C36 1.306(7) . ?
O4 C50 1.308(7) . ?
O5 C64 1.299(7) . ?
O6 C78 1.306(7) . ?
N1 C7 1.330(7) . ?
N1 C6 1.403(7) . ?
N2 C8 1.292(8) . ?
N2 N3 1.403(7) . ?
N3 C9 1.309(8) . ?
N4 C9 1.320(8) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 C14 1.331(8) . ?
N5 C10 1.349(8) . ?
N6 C21 1.310(8) . ?
N6 C20 1.396(8) . ?
N7 C22 1.303(8) . ?
N7 N8 1.406(7) . ?
N8 C23 1.281(8) . ?
N9 C23 1.333(8) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N10 C28 1.343(9) . ?
N10 C24 1.343(8) . ?
N11 C35 1.301(7) . ?
N11 C34 1.383(8) . ?
N12 C36 1.313(7) . ?
N12 N13 1.397(7) . ?
N13 C37 1.288(8) . ?
N14 C37 1.336(8) . ?
N14 H14A 0.8800 . ?
N14 H14B 0.8800 . ?
N15 C38 1.343(9) . ?
N15 C42 1.355(8) . ?
N16 C49 1.318(8) . ?
N16 C48 1.402(8) . ?
N17 C50 1.305(8) . ?
N17 N18 1.404(7) . ?
N18 C51 1.298(8) . ?
N19 C51 1.336(8) . ?
N19 H19A 0.8800 . ?
N19 H19B 0.8800 . ?
N20 C56 1.328(8) . ?
N20 C52 1.347(8) . ?
N21 C63 1.301(9) . ?
N21 C62 1.394(8) . ?
N22 C64 1.304(8) . ?
N22 N23 1.388(7) . ?
N23 C65 1.297(9) . ?
N24 C65 1.345(8) . ?
N24 H24A 0.8800 . ?
N24 H24B 0.8800 . ?
N25 C70 1.330(9) . ?
N25 C66 1.348(9) . ?
N26 C77 1.301(8) . ?
N26 C76 1.422(9) . ?
N27 C78 1.305(8) . ?
N27 N28 1.398(7) . ?
N28 C79 1.300(8) . ?
N29 C79 1.320(8) . ?
N29 H29A 0.8800 . ?
N29 H29B 0.8800 . ?
N30 C84 1.331(9) . ?
N30 C80 1.346(8) . ?
C1 C6 1.400(9) . ?
C1 C2 1.409(9) . ?
C2 C3 1.383(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(8) . ?
C5 H5 0.9500 . ?
C7 C8 1.456(8) . ?
C9 C10 1.491(8) . ?
C10 C11 1.374(9) . ?
C11 C12 1.393(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(11) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.393(9) . ?
C15 C16 1.404(10) . ?
C16 C17 1.376(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(9) . ?
C19 H19 0.9500 . ?
C21 C22 1.466(9) . ?
C23 C24 1.486(9) . ?
C24 C25 1.378(10) . ?
C25 C26 1.382(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.364(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(10) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.385(9) . ?
C29 C34 1.398(9) . ?
C30 C31 1.382(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.354(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.407(9) . ?
C33 H33 0.9500 . ?
C35 C36 1.481(8) . ?
C37 C38 1.489(9) . ?
C38 C39 1.377(9) . ?
C39 C40 1.382(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.349(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.399(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.395(10) . ?
C43 C48 1.397(10) . ?
C44 C45 1.379(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.390(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.403(10) . ?
C47 H47 0.9500 . ?
C49 C50 1.474(8) . ?
C51 C52 1.487(9) . ?
C52 C53 1.395(9) . ?
C53 C54 1.381(10) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(10) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.378(10) . ?
C57 C62 1.415(10) . ?
C58 C59 1.359(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.400(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.376(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.371(10) . ?
C61 H61 0.9500 . ?
C63 C64 1.474(9) . ?
C65 C66 1.477(10) . ?
C66 C67 1.396(10) . ?
C67 C68 1.382(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.351(11) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(10) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 C76 1.411(11) . ?
C71 C72 1.415(12) . ?
C72 C73 1.365(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.476(14) . ?
C73 H73 0.9500 . ?
C74 C75 1.329(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.444(11) . ?
C75 H75 0.9500 . ?
C77 C78 1.481(9) . ?
C79 C80 1.486(9) . ?
C80 C81 1.365(9) . ?
C81 C82 1.385(10) . ?
C81 H81 0.9500 . ?
C82 C83 1.369(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.392(10) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.877 0.204 -0.028 49 9 '\~1 H2O '
2 0.500 0.500 0.000 720 179 '\~18 H2O '
3 0.123 0.796 0.028 49 9 '\~1 H2O '
4 0.500 1.000 0.500 720 179 '\~18 H2O '
5 0.877 0.296 0.472 49 9 '\~1 H2O '
6 0.123 0.704 0.528 49 9 '\~1 H2O '
