#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:36:50 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180229 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/15/7111509.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7111509
loop_
_publ_author_name
'Reichert, W. Matthew'
'Holbrey, John D.'
'Vigour, Kate B.'
'Morgan, Tonya D.'
'Broker, Grant A.'
'Rogers, Robin D.'
_publ_section_title
;
 Approaches to crystallization from ionic liquids: complex
 solvents?complex results, or, a strategy for controlled formation of new
 supramolecular architectures?
;
_journal_issue                   46
_journal_name_full               'Chemical Communications'
_journal_page_first              4767
_journal_paper_doi               10.1039/b608496f
_journal_year                    2006
_chemical_formula_sum            'C34 H35 Co F18 N9 O14 S6'
_chemical_formula_weight         1387.00
_chemical_name_common            (Co(OH2)2(bipy)2)(NTf2)2(C4mim)(NTf2)
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 126.371(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.113(4)
_cell_length_b                   16.946(3)
_cell_length_c                   15.330(3)
_cell_measurement_reflns_used    897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.66
_cell_volume                     5253.0(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11791
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7401
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     789
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0804P)²+5.0119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                4432
_reflns_number_total             5253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608496fsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5253.0(15)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7111509
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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 0.19486(4) 0.25003(5) 0.38476(6) 0.0171(2) Uani 1 1 d . . .
N1 N 0.1979(3) 0.1590(3) 0.2882(4) 0.0197(14) Uani 1 1 d . . .
N2 N 0.1904(3) -0.1596(3) -0.0184(4) 0.0186(13) Uani 1 1 d . . .
N3 N 0.1949(3) 0.3426(3) 0.4818(4) 0.0183(13) Uani 1 1 d . . .
N4 N 0.1932(3) 0.6585(3) 0.7834(4) 0.0206(14) Uani 1 1 d . . .
N5 N 0.4116(3) 0.4163(4) 0.5394(5) 0.0365(17) Uani 1 1 d . . .
N6 N -0.0722(4) 0.3679(4) 0.1282(6) 0.052(2) Uani 1 1 d . . .
N7 N 0.2207(4) 0.2481(5) 0.9019(7) 0.055(2) Uani 1 1 d . . .
N25 N 0.5038(4) 0.2274(4) 1.0624(6) 0.0438(18) Uani 1 1 d . . .
N26 N 0.4541(4) 0.3027(4) 0.9230(6) 0.0368(17) Uani 1 1 d . . .
S1 S 0.45327(11) 0.44449(12) 0.66005(16) 0.0369(5) Uani 1 1 d . . .
S2 S 0.43365(10) 0.35287(12) 0.49111(16) 0.0327(5) Uani 1 1 d . . .
S3 S -0.07870(11) 0.36715(13) 0.21919(17) 0.0408(5) Uani 1 1 d . . .
S4 S -0.01390(11) 0.40837(13) 0.13169(17) 0.0414(5) Uani 1 1 d . . .
S5 S 0.23884(11) 0.29994(12) 0.84115(17) 0.0387(5) Uani 1 1 d . A .
S6A S 0.2702(2) 0.16955(19) 0.9689(3) 0.0426(9) Uani 0.60 1 d P A 1
O11A O 0.3329(6) 0.1661(6) 0.9899(10) 0.059(3) Uani 0.60 1 d P A 1
F16A F 0.3172(8) 0.1332(6) 1.1640(8) 0.106(5) Uani 0.60 1 d P A 1
F17A F 0.3201(6) 0.2583(6) 1.1393(9) 0.082(3) Uani 0.60 1 d P A 1
F18A F 0.2338(7) 0.2004(7) 1.0933(10) 0.092(4) Uani 0.60 1 d P A 1
S6B S 0.2254(4) 0.1740(3) 0.9496(6) 0.0580(17) Uani 0.40 1 d P A 2
O11B O 0.1727(12) 0.1573(11) 0.9607(19) 0.090(7) Uani 0.40 1 d P A 2
F16B F 0.3076(16) 0.1164(17) 1.146(3) 0.185(14) Uani 0.40 1 d P A 2
F17B F 0.2894(13) 0.2451(11) 1.1366(16) 0.111(8) Uani 0.40 1 d P A 2
F18B F 0.3521(10) 0.1926(15) 1.0973(18) 0.126(8) Uani 0.40 1 d P A 2
O1 O 0.2983(2) 0.2508(3) 0.4845(4) 0.0245(12) Uani 1 1 d . . .
O2 O 0.0904(3) 0.2431(3) 0.2834(4) 0.0250(12) Uani 1 1 d . . .
O3 O 0.4093(3) 0.4796(3) 0.6775(5) 0.0451(15) Uani 1 1 d . . .
O4 O 0.5014(3) 0.3901(3) 0.7388(4) 0.0394(14) Uani 1 1 d . . .
O5 O 0.5002(3) 0.3258(3) 0.5615(4) 0.0384(14) Uani 1 1 d . . .
O6 O 0.3830(3) 0.2953(3) 0.4316(4) 0.0409(14) Uani 1 1 d . . .
O7 O -0.0198(3) 0.3674(5) 0.3296(6) 0.070(2) Uani 1 1 d . . .
O8 O -0.1279(3) 0.3088(3) 0.1930(5) 0.0451(15) Uani 1 1 d . . .
O9 O 0.0199(3) 0.4704(3) 0.2066(6) 0.0535(17) Uani 1 1 d . . .
O10 O 0.0223(3) 0.3495(3) 0.1176(5) 0.0500(16) Uani 1 1 d . . .
O11 O 0.1808(4) 0.3342(4) 0.7523(6) 0.088(3) Uani 1 1 d . . .
O12 O 0.2815(5) 0.2665(5) 0.8200(8) 0.097(3) Uani 1 1 d . . .
O13 O 0.2330(6) 0.1062(5) 0.9241(9) 0.131(4) Uani 1 1 d . . .
F1 F 0.5326(3) 0.5616(3) 0.7657(4) 0.0630(15) Uani 1 1 d . . .
F2 F 0.5509(3) 0.5027(3) 0.6627(5) 0.0557(14) Uani 1 1 d . . .
F3 F 0.4674(3) 0.5798(3) 0.5936(4) 0.0588(14) Uani 1 1 d . . .
F4 F 0.4406(3) 0.3627(3) 0.3300(5) 0.0651(17) Uani 1 1 d . . .
F5 F 0.3716(2) 0.4445(3) 0.3202(4) 0.0569(14) Uani 1 1 d . . .
F6 F 0.4761(3) 0.4657(3) 0.4298(4) 0.0554(14) Uani 1 1 d . . .
F7 F -0.1766(3) 0.4669(3) 0.1036(5) 0.0683(16) Uani 1 1 d . . .
F8 F -0.1395(3) 0.4602(4) 0.2695(5) 0.0711(18) Uani 1 1 d . . .
F9 F -0.0819(3) 0.5207(3) 0.2305(6) 0.087(2) Uani 1 1 d . . .
F10 F -0.1026(3) 0.5120(3) -0.0066(5) 0.0623(15) Uani 1 1 d . . .
F11 F -0.0960(3) 0.4055(4) -0.0805(4) 0.0647(16) Uani 1 1 d . . .
F12 F -0.0175(3) 0.4937(4) -0.0107(6) 0.088(2) Uani 1 1 d . . .
F13 F 0.2498(4) 0.4174(4) 0.9572(7) 0.106(3) Uani 1 1 d . A .
F14 F 0.2993(3) 0.4340(3) 0.8861(5) 0.0674(17) Uani 1 1 d . A .
F15 F 0.3404(3) 0.3575(4) 1.0200(5) 0.091(2) Uani 1 1 d . A .
C2 C 0.2435(4) 0.0998(4) 0.3364(6) 0.0253(17) Uani 1 1 d . . .
H2A H 0.2779 0.1029 0.4119 0.030 Uiso 1 1 calc R . .
C3 C 0.2413(4) 0.0355(4) 0.2790(6) 0.0235(16) Uani 1 1 d . . .
H3A H 0.2738 -0.0048 0.3151 0.028 Uiso 1 1 calc R . .
C4 C 0.1915(3) 0.0297(4) 0.1685(5) 0.0194(16) Uani 1 1 d . . .
C5 C 0.1464(4) 0.0902(4) 0.1221(6) 0.0239(16) Uani 1 1 d . . .
H5A H 0.1114 0.0885 0.0468 0.029 Uiso 1 1 calc R . .
C6 C 0.1510(4) 0.1536(4) 0.1830(6) 0.0221(16) Uani 1 1 d . . .
H6A H 0.1192 0.1948 0.1479 0.027 Uiso 1 1 calc R . .
C7 C 0.1888(4) -0.0381(4) 0.1037(6) 0.0208(16) Uani 1 1 d . . .
C8 C 0.2165(4) -0.1111(4) 0.1498(6) 0.0226(16) Uani 1 1 d . . .
H8A H 0.2355 -0.1208 0.2239 0.027 Uiso 1 1 calc R . .
C9 C 0.2160(4) -0.1695(4) 0.0866(6) 0.0279(18) Uani 1 1 d . . .
H9A H 0.2347 -0.2193 0.1190 0.034 Uiso 1 1 calc R . .
C12 C 0.1607(4) -0.0286(4) -0.0055(6) 0.0236(17) Uani 1 1 d . . .
H12A H 0.1404 0.0200 -0.0409 0.028 Uiso 1 1 calc R . .
C11 C 0.1625(4) -0.0900(4) -0.0617(6) 0.0241(16) Uani 1 1 d . . .
H11A H 0.1425 -0.0825 -0.1366 0.029 Uiso 1 1 calc R . .
C14 C 0.1406(4) 0.3577(4) 0.4774(6) 0.0262(17) Uani 1 1 d . . .
H14A H 0.1031 0.3242 0.4357 0.031 Uiso 1 1 calc R . .
C15 C 0.1382(4) 0.4215(4) 0.5329(6) 0.0249(17) Uani 1 1 d . . .
H15A H 0.0990 0.4310 0.5272 0.030 Uiso 1 1 calc R . .
C16 C 0.1916(4) 0.4707(4) 0.5954(5) 0.0187(16) Uani 1 1 d . . .
C17 C 0.2470(4) 0.4541(4) 0.5988(6) 0.0279(17) Uani 1 1 d . . .
H17A H 0.2852 0.4864 0.6408 0.033 Uiso 1 1 calc R . .
C18 C 0.2469(4) 0.3911(4) 0.5417(6) 0.0230(16) Uani 1 1 d . . .
H18A H 0.2853 0.3817 0.5448 0.028 Uiso 1 1 calc R . .
C19 C 0.1910(4) 0.5377(4) 0.6577(6) 0.0217(17) Uani 1 1 d . . .
C21 C 0.1613(4) 0.5909(4) 0.7658(6) 0.0235(16) Uani 1 1 d . . .
H21A H 0.1384 0.5848 0.7974 0.028 Uiso 1 1 calc R . .
C20 C 0.1589(4) 0.5298(5) 0.7062(6) 0.0277(18) Uani 1 1 d . . .
H20A H 0.130(4) 0.479(5) 0.694(7) 0.05(2) Uiso 1 1 d . . .
C24 C 0.2246(4) 0.6063(4) 0.6747(6) 0.0245(17) Uani 1 1 d . . .
H24A H 0.255(3) 0.617(4) 0.652(5) 0.013(16) Uiso 1 1 d . . .
C23 C 0.2250(4) 0.6658(4) 0.7390(6) 0.0222(16) Uani 1 1 d . . .
H23A H 0.2490 0.7129 0.7512 0.027 Uiso 1 1 calc R . .
C26 C 0.4456(5) 0.2511(5) 0.9770(7) 0.039(2) Uani 1 1 d . . .
H26A H 0.4040 0.2335 0.9579 0.046 Uiso 1 1 calc R . .
C28 C 0.5208(5) 0.3131(6) 0.9750(8) 0.047(2) Uani 1 1 d . . .
H28A H 0.5413 0.3470 0.9537 0.057 Uiso 1 1 calc R . .
C29 C 0.5500(5) 0.2670(6) 1.0595(9) 0.057(3) Uani 1 1 d . . .
H29A H 0.5965 0.2617 1.1113 0.068 Uiso 1 1 calc R . .
C30 C 0.4015(5) 0.3453(5) 0.8243(7) 0.048(2) Uani 1 1 d . . .
H30A H 0.3582 0.3259 0.8011 0.072 Uiso 1 1 calc R . .
H30B H 0.4066 0.3363 0.7664 0.072 Uiso 1 1 calc R . .
H30C H 0.4049 0.4019 0.8398 0.072 Uiso 1 1 calc R . .
C31 C 0.5156(6) 0.1736(6) 1.1469(7) 0.059(3) Uani 1 1 d . . .
H31A H 0.5527 0.1378 1.1681 0.071 Uiso 1 1 calc R . .
H31B H 0.4757 0.1409 1.1177 0.071 Uiso 1 1 calc R . .
C32 C 0.5322(5) 0.2184(6) 1.2472(7) 0.054(2) Uani 1 1 d . . .
H32A H 0.5691 0.2555 1.2718 0.064 Uiso 1 1 calc R . .
H32B H 0.4933 0.2496 1.2279 0.064 Uiso 1 1 calc R . .
C33 C 0.5518(6) 0.1615(6) 1.3391(8) 0.066(3) Uani 1 1 d . . .
H33A H 0.5155 0.1232 1.3129 0.079 Uiso 1 1 calc R . .
H33B H 0.5915 0.1316 1.3593 0.079 Uiso 1 1 calc R . .
C34 C 0.5659(7) 0.2015(8) 1.4359(10) 0.093(4) Uani 1 1 d . . .
H34A H 0.5722 0.1620 1.4879 0.139 Uiso 1 1 calc R . .
H34B H 0.5287 0.2359 1.4152 0.139 Uiso 1 1 calc R . .
H34C H 0.6062 0.2332 1.4691 0.139 Uiso 1 1 calc R . .
C35 C 0.5039(4) 0.5267(5) 0.6695(7) 0.040(2) Uani 1 1 d . . .
C36 C 0.4297(4) 0.4090(5) 0.3853(7) 0.035(2) Uani 1 1 d . . .
C37 C -0.1210(5) 0.4586(6) 0.2092(9) 0.063(3) Uani 1 1 d . . .
C38 C -0.0605(6) 0.4582(6) 0.0033(9) 0.061(3) Uiso 1 1 d . . .
C39 C 0.2842(5) 0.3811(5) 0.9314(7) 0.044(2) Uani 1 1 d . . .
C40 C 0.2914(6) 0.1889(6) 1.0971(10) 0.069(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
O1 Co1 O2 177.16(18) . .
O1 Co1 N3 89.9(2) . .
O2 Co1 N3 92.3(2) . .
O1 Co1 N1 88.39(19) . .
O2 Co1 N1 89.42(19) . .
N3 Co1 N1 178.0(2) . .
O1 Co1 N4 90.4(2) . 2_564
O2 Co1 N4 91.4(2) . 2_564
N3 Co1 N4 88.09(18) . 2_564
N1 Co1 N4 90.7(2) . 2_564
O1 Co1 N2 92.8(2) . 2
O2 Co1 N2 85.4(2) . 2
N3 Co1 N2 91.2(2) . 2
N1 Co1 N2 90.09(18) . 2
N4 Co1 N2 176.7(2) 2_564 2
C6 N1 C2 117.8(6) . .
C6 N1 Co1 121.0(5) . .
C2 N1 Co1 120.7(4) . .
C11 N2 C9 116.5(6) . .
C11 N2 Co1 120.4(4) . 2_554
C9 N2 Co1 123.1(4) . 2_554
C18 N3 C14 117.6(6) . .
C18 N3 Co1 121.2(5) . .
C14 N3 Co1 121.0(5) . .
C23 N4 C21 116.7(6) . .
C23 N4 Co1 122.5(5) . 2_565
C21 N4 Co1 120.8(4) . 2_565
S1 N5 S2 125.9(4) . .
S3 N6 S4 125.4(5) . .
S6B N7 S5 148.6(7) . .
S6B N7 S6A 35.5(4) . .
S5 N7 S6A 116.3(5) . .
C26 N25 C29 106.3(8) . .
C26 N25 C31 126.3(8) . .
C29 N25 C31 127.3(9) . .
C26 N26 C28 108.6(8) . .
C26 N26 C30 126.4(8) . .
C28 N26 C30 124.9(7) . .
O3 S1 O4 118.5(3) . .
O3 S1 N5 107.6(4) . .
O4 S1 N5 116.1(3) . .
O3 S1 C35 104.3(4) . .
O4 S1 C35 102.9(4) . .
N5 S1 C35 105.8(4) . .
O6 S2 O5 117.8(4) . .
O6 S2 N5 109.7(4) . .
O5 S2 N5 116.4(4) . .
O6 S2 C36 103.3(4) . .
O5 S2 C36 105.2(4) . .
N5 S2 C36 102.2(4) . .
O8 S3 O7 116.2(4) . .
O8 S3 N6 107.2(4) . .
O7 S3 N6 119.4(4) . .
O8 S3 C37 101.4(4) . .
O7 S3 C37 103.6(5) . .
N6 S3 C37 107.1(5) . .
O9 S4 O10 120.4(4) . .
O9 S4 N6 116.6(4) . .
O10 S4 N6 110.2(4) . .
O9 S4 C38 103.2(5) . .
O10 S4 C38 102.7(4) . .
N6 S4 C38 100.2(5) . .
O11 S5 O12 116.0(6) . .
O11 S5 N7 108.4(5) . .
O12 S5 N7 116.8(5) . .
O11 S5 C39 104.5(4) . .
O12 S5 C39 105.2(5) . .
N7 S5 C39 104.6(4) . .
O13 S6A O11A 115.9(7) . .
O13 S6A N7 106.6(6) . .
O11A S6A N7 119.5(5) . .
O13 S6A C40 113.0(7) . .
O11A S6A C40 101.4(7) . .
N7 S6A C40 99.2(5) . .
O13 S6B N7 128.7(8) . .
O13 S6B O11B 100.0(11) . .
N7 S6B O11B 115.1(10) . .
O13 S6B C40 108.1(8) . .
N7 S6B C40 104.3(6) . .
O11B S6B C40 95.8(10) . .
S6B O13 S6A 44.7(4) . .
N1 C2 C3 122.1(7) . .
N1 C2 H2A 118.9 . .
C3 C2 H2A 118.9 . .
C2 C3 C4 119.9(7) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 116.7(6) . .
C5 C4 C7 122.1(6) . .
C3 C4 C7 121.2(6) . .
C4 C5 C6 121.2(7) . .
C4 C5 H5A 119.4 . .
C6 C5 H5A 119.4 . .
N1 C6 C5 122.3(7) . .
N1 C6 H6A 118.9 . .
C5 C6 H6A 118.9 . .
C12 C7 C8 117.4(6) . .
C12 C7 C4 120.2(6) . .
C8 C7 C4 122.4(6) . .
C9 C8 C7 119.2(6) . .
C9 C8 H8A 120.4 . .
C7 C8 H8A 120.4 . .
N2 C9 C8 123.4(7) . .
N2 C9 H9A 118.3 . .
C8 C9 H9A 118.3 . .
C11 C12 C7 119.2(6) . .
C11 C12 H12A 120.4 . .
C7 C12 H12A 120.4 . .
N2 C11 C12 124.3(7) . .
N2 C11 H11A 117.9 . .
C12 C11 H11A 117.9 . .
N3 C14 C15 121.4(7) . .
N3 C14 H14A 119.3 . .
C15 C14 H14A 119.3 . .
C16 C15 C14 121.2(7) . .
C16 C15 H15A 119.4 . .
C14 C15 H15A 119.4 . .
C15 C16 C17 116.4(6) . .
C15 C16 C19 122.3(6) . .
C17 C16 C19 121.3(6) . .
C18 C17 C16 120.5(7) . .
C18 C17 H17A 119.7 . .
C16 C17 H17A 119.7 . .
N3 C18 C17 122.8(7) . .
N3 C18 H18A 118.6 . .
C17 C18 H18A 118.6 . .
C24 C19 C20 117.8(7) . .
C24 C19 C16 122.1(6) . .
C20 C19 C16 120.0(6) . .
N4 C21 C20 124.9(6) . .
N4 C21 H21A 117.6 . .
C20 C21 H21A 117.6 . .
C21 C20 C19 118.7(7) . .
C21 C20 H20A 119(5) . .
C19 C20 H20A 122(5) . .
C19 C24 C23 119.4(7) . .
C19 C24 H24A 126(3) . .
C23 C24 H24A 114(3) . .
N4 C23 C24 122.4(7) . .
N4 C23 H23A 118.8 . .
C24 C23 H23A 118.8 . .
N26 C26 N25 109.4(8) . .
N26 C26 H26A 125.3 . .
N25 C26 H26A 125.3 . .
C29 C28 N26 105.9(9) . .
C29 C28 H28A 127.0 . .
N26 C28 H28A 127.0 . .
C28 C29 N25 109.8(9) . .
C28 C29 H29A 125.1 . .
N25 C29 H29A 125.1 . .
N26 C30 H30A 109.5 . .
N26 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N26 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N25 C31 C32 111.7(8) . .
N25 C31 H31A 109.3 . .
C32 C31 H31A 109.3 . .
N25 C31 H31B 109.3 . .
C32 C31 H31B 109.3 . .
H31A C31 H31B 107.9 . .
C33 C32 C31 111.1(8) . .
C33 C32 H32A 109.4 . .
C31 C32 H32A 109.4 . .
C33 C32 H32B 109.4 . .
C31 C32 H32B 109.4 . .
H32A C32 H32B 108.0 . .
C34 C33 C32 113.2(9) . .
C34 C33 H33A 108.9 . .
C32 C33 H33A 108.9 . .
C34 C33 H33B 108.9 . .
C32 C33 H33B 108.9 . .
H33A C33 H33B 107.8 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
F2 C35 F3 109.2(7) . .
F2 C35 F1 107.7(7) . .
F3 C35 F1 108.1(7) . .
F2 C35 S1 111.9(6) . .
F3 C35 S1 111.2(6) . .
F1 C35 S1 108.6(6) . .
F4 C36 F5 110.3(7) . .
F4 C36 F6 107.8(7) . .
F5 C36 F6 107.1(6) . .
F4 C36 S2 110.1(5) . .
F5 C36 S2 111.2(6) . .
F6 C36 S2 110.3(6) . .
F8 C37 F9 109.9(8) . .
F8 C37 F7 107.7(9) . .
F9 C37 F7 106.9(10) . .
F8 C37 S3 113.9(8) . .
F9 C37 S3 109.7(7) . .
F7 C37 S3 108.5(6) . .
F10 C38 F12 109.1(8) . .
F10 C38 F11 107.9(9) . .
F12 C38 F11 106.0(8) . .
F10 C38 S4 113.8(7) . .
F12 C38 S4 108.6(7) . .
F11 C38 S4 111.1(7) . .
F13 C39 F15 109.3(8) . .
F13 C39 F14 106.8(8) . .
F15 C39 F14 106.5(8) . .
F13 C39 S5 111.3(7) . .
F15 C39 S5 111.3(6) . .
F14 C39 S5 111.4(6) . .
F17B C40 F16A 110.8(14) . .
F17B C40 F17A 35.8(13) . .
F16A C40 F17A 113.6(12) . .
F17B C40 F16B 123(2) . .
F16A C40 F16B 15.5(17) . .
F17A C40 F16B 129.0(19) . .
F17B C40 F18A 63.0(15) . .
F16A C40 F18A 99.0(11) . .
F17A C40 F18A 98.2(11) . .
F16B C40 F18A 96.4(13) . .
F17B C40 F18B 108.9(19) . .
F16A C40 F18B 90.0(11) . .
F17A C40 F18B 73.2(12) . .
F16B C40 F18B 93.7(16) . .
F18A C40 F18B 169.6(13) . .
F17B C40 S6A 132.5(12) . .
F16A C40 S6A 116.5(9) . .
F17A C40 S6A 115.6(9) . .
F16B C40 S6A 103.9(17) . .
F18A C40 S6A 110.9(9) . .
F18B C40 S6A 69.2(10) . .
F17B C40 S6B 117.9(14) . .
F16A C40 S6B 123.1(9) . .
F17A C40 S6B 123.0(8) . .
F16B C40 S6B 107.6(18) . .
F18A C40 S6B 79.5(8) . .
F18B C40 S6B 100.2(11) . .
S6A C40 S6B 31.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.091(5) .
Co1 O2 2.115(5) .
Co1 N3 2.162(5) .
Co1 N1 2.171(6) .
Co1 N4 2.178(6) 2_564
Co1 N2 2.183(5) 2
N1 C6 1.321(9) .
N1 C2 1.363(9) .
N2 C11 1.329(9) .
N2 C9 1.344(9) .
N2 Co1 2.183(5) 2_554
N3 C18 1.343(9) .
N3 C14 1.349(9) .
N4 C23 1.328(9) .
N4 C21 1.331(9) .
N4 Co1 2.178(6) 2_565
N5 S1 1.565(7) .
N5 S2 1.580(7) .
N6 S3 1.497(8) .
N6 S4 1.590(7) .
N7 S6B 1.422(9) .
N7 S5 1.534(7) .
N7 S6A 1.691(9) .
N25 C26 1.320(11) .
N25 C29 1.364(12) .
N25 C31 1.463(11) .
N26 C26 1.306(10) .
N26 C28 1.373(11) .
N26 C30 1.479(11) .
S1 O3 1.412(6) .
S1 O4 1.428(6) .
S1 C35 1.833(9) .
S2 O6 1.423(6) .
S2 O5 1.425(6) .
S2 C36 1.831(7) .
S3 O8 1.442(6) .
S3 O7 1.444(7) .
S3 C37 1.834(11) .
S4 O9 1.410(6) .
S4 O10 1.450(6) .
S4 C38 1.795(11) .
S5 O11 1.401(8) .
S5 O12 1.409(8) .
S5 C39 1.799(9) .
S6A O13 1.318(10) .
S6A O11A 1.407(12) .
S6A C40 1.736(13) .
F16A C40 1.254(13) .
F17A C40 1.329(14) .
F18A C40 1.426(16) .
S6B O13 1.264(10) .
S6B O11B 1.46(2) .
S6B C40 1.865(14) .
F16B C40 1.37(2) .
F17B C40 1.146(18) .
F18B C40 1.52(2) .
F1 C35 1.335(10) .
F2 C35 1.310(10) .
F3 C35 1.319(9) .
F4 C36 1.300(9) .
F5 C36 1.326(10) .
F6 C36 1.344(9) .
F7 C37 1.382(11) .
F8 C37 1.255(12) .
F9 C37 1.341(12) .
F10 C38 1.334(12) .
F11 C38 1.373(12) .
F12 C38 1.360(12) .
F13 C39 1.298(11) .
F14 C39 1.318(10) .
F15 C39 1.313(11) .
C2 C3 1.381(10) .
C2 H2A 0.9500 .
C3 C4 1.389(10) .
C3 H3A 0.9500 .
C4 C5 1.373(10) .
C4 C7 1.494(9) .
C5 C6 1.383(10) .
C5 H5A 0.9500 .
C6 H6A 0.9500 .
C7 C12 1.388(10) .
C7 C8 1.390(10) .
C8 C9 1.378(10) .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C12 C11 1.370(10) .
C12 H12A 0.9500 .
C11 H11A 0.9500 .
C14 C15 1.399(10) .
C14 H14A 0.9500 .
C15 C16 1.372(10) .
C15 H15A 0.9500 .
C16 C17 1.390(10) .
C16 C19 1.489(9) .
C17 C18 1.379(10) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.368(11) .
C19 C20 1.389(10) .
C21 C20 1.359(10) .
C21 H21A 0.9500 .
C20 H20A 1.07(9) .
C24 C23 1.405(10) .
C24 H24A 1.04(7) .
C23 H23A 0.9500 .
C26 H26A 0.9500 .
C28 C29 1.305(13) .
C28 H28A 0.9500 .
C29 H29A 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.535(13) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.528(13) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.470(15) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
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
C30 H30A O12 0.98 2.34 3.260(12) 156.8 .
C26 H26A O11A 0.95 2.40 3.285(14) 154.2 .
C6 H6A O5 0.95 2.47 3.092(9) 122.8 4_454
C29 H29A O11 0.95 2.52 3.309(13) 140.1 4
C26 H26A O12 0.95 2.56 3.328(14) 138.6 .
C14 H14A O7 0.95 2.60 3.250(10) 126.0 .
C30 H30B O8 0.98 2.63 3.106(11) 110.2 4
C20 H20A O11 1.07(9) 2.65(9) 3.366(11) 123(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C37 S3 S4 C38 -49.2(5)
C35 S1 S2 C36 -32.1(4)
C39 S5 S6A C40 28.4(6)
