#------------------------------------------------------------------------------
#$Date: 2019-11-03 10:14:30 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/79/4127981.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_4127981
loop_
_publ_author_name
'Sakata, Yoko'
'Tamiya, Munehiro'
'Okada, Masahiro'
'Akine, Shigehisa'
_publ_section_title
;
 Switching of Recognition First and Reaction First
 Mechanisms in Host-Guest Binding Associated with Chemical Reactions.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15597
_journal_page_last               15604
_journal_paper_doi               10.1021/jacs.9b06926
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         C61.50H80Co2F3KN6O16.50S
_chemical_formula_sum            'C61.5 H80 Co2 F3 K N6 O16.5 S'
_chemical_formula_weight         1413.33
_chemical_name_common
;
[LCo2K(C5H11N)2(MeO)2(MeOH)2](CF3SO3)(MeOH)2.5(Et2O)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.8460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.9242(9)
_cell_length_b                   13.3451(4)
_cell_length_c                   16.9298(5)
_cell_measurement_reflns_used    25810
_cell_measurement_temperature    90
_cell_measurement_theta_max      71.063
_cell_measurement_theta_min      3.640
_cell_volume                     6612.1(3)
_computing_cell_refinement       'APEX2 v2015.9 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service V4.2.9 '
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  ORTEP-3
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.063
_diffrn_reflns_theta_min         3.640
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    5.463
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1103P)²+21.1496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5352
_reflns_number_total             6398
_reflns_threshold_expression     'I > 2σ'
_cod_data_source_file            ja9b06926_si_003.cif
_cod_data_source_block           tmy006
_cod_original_formula_sum        'C61.50 H80 Co2 F3 K N6 O16.50 S'
_cod_database_code               4127981
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.408
_shelx_estimated_absorpt_t_max   0.639
loop_
_space_group_symop_operation_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'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.13294(2) 0.32431(5) 0.46129(4) 0.0405(2) Uani 1 1 d . . . . .
K1 K 0.2514(6) 0.2645(8) 0.5054(11) 0.066(2) Uani 0.5 1 d D U P . .
C1 C 0.20602(13) 0.1201(3) 0.6401(2) 0.0432(9) Uani 1 1 d . . . . .
C2 C 0.16928(13) 0.1798(3) 0.5909(2) 0.0400(9) Uani 1 1 d . . . . .
C3 C 0.13162(13) 0.1922(3) 0.6215(3) 0.0430(9) Uani 1 1 d . . . . .
C4 C 0.13304(15) 0.1500(4) 0.6990(3) 0.0496(10) Uani 1 1 d . . . . .
H1 H 0.1075 0.1572 0.7181 0.060 Uiso 1 1 calc R U . . .
C5 C 0.17092(15) 0.0988(4) 0.7467(3) 0.0514(11) Uani 1 1 d . . . . .
H2 H 0.1721 0.0732 0.7997 0.062 Uiso 1 1 calc R U . . .
C6 C 0.20789(15) 0.0843(4) 0.7173(3) 0.0492(10) Uani 1 1 d . . . . .
H3 H 0.2343 0.0498 0.7507 0.059 Uiso 1 1 calc R U . . .
O1 O 0.17097(9) 0.2181(2) 0.52081(17) 0.0417(6) Uani 1 1 d . . . . .
C7 C 0.09165(14) 0.2453(3) 0.5761(3) 0.0466(10) Uani 1 1 d . . . . .
H4 H 0.0668 0.2445 0.5977 0.056 Uiso 1 1 calc R U . . .
N1 N 0.08600(11) 0.2954(3) 0.5071(2) 0.0457(8) Uani 1 1 d . . . . .
C8 C 0.04446(14) 0.3465(3) 0.4648(3) 0.0483(10) Uani 1 1 d . . . . .
C9 C 0.00272(15) 0.3286(4) 0.4764(4) 0.0597(13) Uani 1 1 d . . . . .
H5 H -0.0002 0.2786 0.5143 0.072 Uiso 1 1 calc R U . . .
C10 C -0.03453(15) 0.3856(4) 0.4315(4) 0.0712(17) Uani 1 1 d . . . . .
H6 H -0.0634 0.3745 0.4387 0.085 Uiso 1 1 calc R U . . .
C11 C -0.03036(15) 0.4588(4) 0.3758(4) 0.0659(15) Uani 1 1 d . . . . .
H7 H -0.0563 0.4976 0.3461 0.079 Uiso 1 1 calc R U . . .
C12 C 0.01105(14) 0.4757(4) 0.3631(3) 0.0570(12) Uani 1 1 d . . . . .
H8 H 0.0138 0.5247 0.3243 0.068 Uiso 1 1 calc R U . . .
C13 C 0.04869(13) 0.4189(3) 0.4087(3) 0.0487(10) Uani 1 1 d . . . . .
N2 N 0.09369(11) 0.4270(3) 0.4031(2) 0.0461(8) Uani 1 1 d . . . . .
C14 C 0.10566(14) 0.5030(3) 0.3672(3) 0.0471(10) Uani 1 1 d . . . . .
H9 H 0.0832 0.5530 0.3444 0.057 Uiso 1 1 calc R U . . .
C15 C 0.14966(14) 0.5180(3) 0.3590(3) 0.0450(9) Uani 1 1 d . . . . .
C16 C 0.18418(13) 0.4428(3) 0.3825(2) 0.0430(9) Uani 1 1 d . . . . .
C17 C 0.22630(14) 0.4667(4) 0.3695(2) 0.0464(10) Uani 1 1 d . . . . .
C18 C 0.23437(16) 0.5594(4) 0.3430(3) 0.0547(11) Uani 1 1 d . . . . .
H10 H 0.2639 0.5745 0.3403 0.066 Uiso 1 1 calc R U . . .
C19 C 0.20002(17) 0.6328(4) 0.3196(3) 0.0582(12) Uani 1 1 d . . . . .
H11 H 0.2058 0.6963 0.2996 0.070 Uiso 1 1 calc R U . . .
C20 C 0.15793(16) 0.6109(4) 0.3263(3) 0.0534(11) Uani 1 1 d . . . . .
H12 H 0.1340 0.6588 0.3086 0.064 Uiso 1 1 calc R U . . .
O2 O 0.17951(9) 0.3562(2) 0.41403(17) 0.0438(6) Uani 1 1 d . . . . .
O3 O 0.25897(9) 0.3910(2) 0.39441(18) 0.0483(7) Uani 1 1 d . . . . .
N3 N 0.11128(12) 0.2246(3) 0.3679(2) 0.0489(9) Uani 1 1 d . . . . .
H13 H 0.1400 0.1900 0.3680 0.059 Uiso 1 1 calc R U . . .
C21 C 0.08222(16) 0.1418(4) 0.3802(4) 0.0603(12) Uani 1 1 d . . . . .
H14 H 0.0517 0.1686 0.3757 0.072 Uiso 1 1 calc R U . . .
H15 H 0.0959 0.1141 0.4370 0.072 Uiso 1 1 calc R U . . .
C22 C 0.07673(19) 0.0579(4) 0.3167(4) 0.0702(15) Uani 1 1 d . . . . .
H16 H 0.1066 0.0245 0.3264 0.084 Uiso 1 1 calc R U . . .
H17 H 0.0551 0.0074 0.3249 0.084 Uiso 1 1 calc R U . . .
C23 C 0.0595(2) 0.0959(5) 0.2285(4) 0.084(2) Uani 1 1 d . . . . .
H18 H 0.0605 0.0411 0.1897 0.100 Uiso 1 1 calc R U . . .
H19 H 0.0273 0.1176 0.2152 0.100 Uiso 1 1 calc R U . . .
C24 C 0.0878(2) 0.1821(5) 0.2166(4) 0.0787(19) Uani 1 1 d . . . . .
H20 H 0.0736 0.2104 0.1601 0.094 Uiso 1 1 calc R U . . .
H21 H 0.1186 0.1574 0.2204 0.094 Uiso 1 1 calc R U . . .
C25 C 0.0924(2) 0.2650(4) 0.2818(3) 0.0663(14) Uani 1 1 d . . . . .
H22 H 0.1128 0.3183 0.2736 0.080 Uiso 1 1 calc R U . . .
H23 H 0.0621 0.2951 0.2739 0.080 Uiso 1 1 calc R U . . .
O4 O 0.16275(10) 0.4132(2) 0.55154(19) 0.0497(7) Uani 1 1 d D . . . .
C26 C 0.14075(19) 0.4730(5) 0.5925(4) 0.0736(16) Uani 1 1 d . . . . .
H24 H 0.1192 0.5171 0.5522 0.110 Uiso 1 1 calc R U . . .
H25 H 0.1633 0.5137 0.6342 0.110 Uiso 1 1 calc R U . . .
H26 H 0.1241 0.4309 0.6203 0.110 Uiso 1 1 calc R U . . .
O5 O 0.30200(15) 0.3605(4) 0.6437(3) 0.0919(14) Uani 1 1 d D . . . .
H27 H 0.2837(16) 0.418(2) 0.621(3) 0.138 Uiso 1 1 d D U . . .
C27 C 0.2859(3) 0.3166(6) 0.7048(6) 0.106(3) Uani 1 1 d . . . . .
H28 H 0.3020 0.3459 0.7595 0.159 Uiso 1 1 calc R U . . .
H29 H 0.2530 0.3293 0.6907 0.159 Uiso 1 1 calc R U . . .
H30 H 0.2913 0.2442 0.7067 0.159 Uiso 1 1 calc R U . . .
S1 S -0.00419(7) 0.26047(14) 0.77931(14) 0.0471(5) Uani 0.5 1 d . U P A -1
O6 O 0.0384(2) 0.3071(6) 0.7814(8) 0.093(3) Uani 0.5 1 d . U P A -1
O7 O -0.0386(2) 0.3301(4) 0.7810(4) 0.0395(12) Uani 0.5 1 d . U P A -1
O8 O -0.0030(7) 0.1738(11) 0.8290(9) 0.088(4) Uani 0.5 1 d . U P A -1
C28 C -0.0263(4) 0.2095(7) 0.6746(6) 0.0487(18) Uani 0.5 1 d . U P A -1
F1 F -0.0320(4) 0.2830(5) 0.6181(4) 0.102(3) Uani 0.5 1 d . U P A -1
F2 F -0.0673(2) 0.1702(4) 0.6608(4) 0.0609(14) Uani 0.5 1 d . U P A -1
F3 F 0.0021(4) 0.1425(8) 0.6614(9) 0.089(4) Uani 0.5 1 d . U P A -1
O9 O 0.24139(13) 0.5030(3) 0.5825(3) 0.0765(11) Uani 1 1 d D . . . .
H31 H 0.2156 0.4764 0.5735 0.115 Uiso 1 1 calc DR U . . .
C29 C 0.2357(3) 0.6065(5) 0.5588(4) 0.0895(19) Uani 1 1 d . . . . .
H32 H 0.2122 0.6128 0.5041 0.134 Uiso 1 1 calc R U . . .
H33 H 0.2647 0.6332 0.5559 0.134 Uiso 1 1 calc R U . . .
H34 H 0.2265 0.6443 0.6003 0.134 Uiso 1 1 calc R U . . .
O10 O -0.1225(16) 0.192(3) 0.517(2) 0.189(13) Uani 0.25 1 d D U P B -2
H35 H -0.1042 0.1777 0.5648 0.284 Uiso 0.25 1 calc R U P B -2
C30 C -0.1409(9) 0.103(2) 0.474(2) 0.102(8) Uani 0.25 1 d D U P B -2
H36 H -0.1617 0.1198 0.4180 0.153 Uiso 0.25 1 calc R U P B -2
H37 H -0.1576 0.0658 0.5046 0.153 Uiso 0.25 1 calc R U P B -2
H38 H -0.1160 0.0610 0.4679 0.153 Uiso 0.25 1 calc R U P B -2
O11 O 0.0655(3) -0.1113(7) 0.5233(5) 0.087(2) Uani 0.5 1 d D U P C -1
C31 C 0.0423(4) -0.0208(7) 0.5154(7) 0.079(3) Uani 0.5 1 d D U P C -1
H39 H 0.0437 0.0147 0.4649 0.095 Uiso 0.5 1 calc R U P C -1
H40 H 0.0572 0.0220 0.5644 0.095 Uiso 0.5 1 calc R U P C -1
C32 C -0.0067(4) -0.0383(9) 0.5090(8) 0.084(3) Uani 0.5 1 d D U P C -1
H41 H -0.0226 0.0261 0.5034 0.126 Uiso 0.5 1 calc R U P C -1
H42 H -0.0215 -0.0800 0.4600 0.126 Uiso 0.5 1 calc R U P C -1
H43 H -0.0079 -0.0726 0.5594 0.126 Uiso 0.5 1 calc R U P C -1
C33 C 0.1128(4) -0.0946(9) 0.5336(9) 0.092(4) Uani 0.5 1 d D U P C -1
H44 H 0.1272 -0.0551 0.5848 0.110 Uiso 0.5 1 calc R U P C -1
H45 H 0.1158 -0.0570 0.4853 0.110 Uiso 0.5 1 calc R U P C -1
C34 C 0.1358(5) -0.1958(10) 0.5400(10) 0.096(4) Uani 0.5 1 d D U P C -1
H46 H 0.1683 -0.1863 0.5471 0.144 Uiso 0.5 1 calc R U P C -1
H47 H 0.1328 -0.2324 0.5881 0.144 Uiso 0.5 1 calc R U P C -1
H48 H 0.1214 -0.2343 0.4890 0.144 Uiso 0.5 1 calc R U P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N2 Co1 N1 85.00(16) . .
N2 Co1 O2 93.68(14) . .
N1 Co1 O2 178.67(14) . .
N2 Co1 O1 178.08(13) . .
N1 Co1 O1 93.19(14) . .
O2 Co1 O1 88.12(11) . .
N2 Co1 O4 91.67(15) . .
N1 Co1 O4 91.98(14) . .
O2 Co1 O4 87.84(12) . .
O1 Co1 O4 89.04(13) . .
N2 Co1 N3 94.35(15) . .
N1 Co1 N3 94.72(15) . .
O2 Co1 N3 85.58(14) . .
O1 Co1 N3 85.14(14) . .
O4 Co1 N3 171.35(13) . .
N2 Co1 K1 135.5(2) . .
N1 Co1 K1 137.4(3) . .
O2 Co1 K1 43.8(3) . .
O1 Co1 K1 46.4(2) . .
O4 Co1 K1 77.1(2) . .
N3 Co1 K1 94.3(2) . .
N2 Co1 K1 138.9(3) . 7_556
N1 Co1 K1 135.8(3) . 7_556
O2 Co1 K1 45.5(3) . 7_556
O1 Co1 K1 43.0(2) . 7_556
O4 Co1 K1 83.3(2) . 7_556
N3 Co1 K1 88.1(2) . 7_556
K1 Co1 K1 6.7(4) . 7_556
K1 K1 O2 99(4) 7_556 .
K1 K1 O1 94(5) 7_556 7_556
O2 K1 O1 121.5(6) . 7_556
K1 K1 O3 109(5) 7_556 .
O2 K1 O3 61.1(3) . .
O1 K1 O3 60.7(4) 7_556 .
K1 K1 O1 77(5) 7_556 .
O2 K1 O1 61.0(4) . .
O1 K1 O1 170.8(5) 7_556 .
O3 K1 O1 122.0(6) . .
K1 K1 O2 72(4) 7_556 7_556
O2 K1 O2 171.0(5) . 7_556
O1 K1 O2 60.5(4) 7_556 7_556
O3 K1 O2 121.1(7) . 7_556
O1 K1 O2 115.4(5) . 7_556
K1 K1 O5 142(5) 7_556 .
O2 K1 O5 116.4(5) . .
O1 K1 O5 78.1(4) 7_556 .
O3 K1 O5 99.0(4) . .
O1 K1 O5 109.1(7) . .
O2 K1 O5 72.4(4) 7_556 .
K1 K1 O3 62(5) 7_556 7_556
O2 K1 O3 118.6(6) . 7_556
O1 K1 O3 118.0(5) 7_556 7_556
O3 K1 O3 171.7(6) . 7_556
O1 K1 O3 57.8(3) . 7_556
O2 K1 O3 57.7(3) 7_556 7_556
O5 K1 O3 88.5(5) . 7_556
K1 K1 O5 33(4) 7_556 7_556
O2 K1 O5 68.2(4) . 7_556
O1 K1 O5 101.1(6) 7_556 7_556
O3 K1 O5 84.7(5) . 7_556
O1 K1 O5 71.2(4) . 7_556
O2 K1 O5 102.9(4) 7_556 7_556
O5 K1 O5 175.1(5) . 7_556
O3 K1 O5 87.6(3) 7_556 7_556
K1 K1 C16 112(4) 7_556 .
O2 K1 C16 19.62(14) . .
O1 K1 C16 104.4(5) 7_556 .
O3 K1 C16 43.9(2) . .
O1 K1 C16 79.4(4) . .
O2 K1 C16 165.0(7) 7_556 .
O5 K1 C16 105.6(4) . .
O3 K1 C16 137.2(6) 7_556 .
O5 K1 C16 79.3(4) 7_556 .
K1 K1 C2 94(5) 7_556 7_556
O2 K1 C2 102.8(5) . 7_556
O1 K1 C2 19.22(18) 7_556 7_556
O3 K1 C2 43.1(3) . 7_556
O1 K1 C2 158.6(6) . 7_556
O2 K1 C2 78.2(4) 7_556 7_556
O5 K1 C2 90.3(4) . 7_556
O3 K1 C2 134.0(5) 7_556 7_556
O5 K1 C2 90.2(5) 7_556 7_556
C16 K1 C2 86.9(4) . 7_556
K1 K1 C17 117(5) 7_556 .
O2 K1 C17 42.7(2) . .
O1 K1 C17 80.6(4) 7_556 .
O3 K1 C17 20.87(14) . .
O1 K1 C17 103.4(5) . .
O2 K1 C17 141.1(6) 7_556 .
O5 K1 C17 98.6(3) . .
O3 K1 C17 161.2(6) 7_556 .
O5 K1 C17 86.0(4) 7_556 .
C16 K1 C17 23.95(13) . .
C2 K1 C17 63.8(3) 7_556 .
K1 K1 H27 162(5) 7_556 .
O2 K1 H27 96.7(6) . .
O1 K1 H27 85.0(15) 7_556 .
O3 K1 H27 86.2(14) . .
O1 K1 H27 103.8(16) . .
O2 K1 H27 92.2(6) 7_556 .
O5 K1 H27 20.1(4) . .
O3 K1 H27 102.0(14) 7_556 .
O5 K1 H27 164.8(6) 7_556 .
C16 K1 H27 85.7(6) . .
C2 K1 H27 91.4(17) 7_556 .
C17 K1 H27 81.1(10) . .
C6 C1 O3 124.2(4) . 7_556
C6 C1 C2 122.2(3) . .
O3 C1 C2 113.4(3) 7_556 .
C6 C1 K1 155.7(4) . 7_556
O3 C1 K1 39.9(3) 7_556 7_556
C2 C1 K1 75.6(3) . 7_556
O1 C2 C1 119.6(3) . .
O1 C2 C3 124.1(4) . .
C1 C2 C3 116.4(4) . .
O1 C2 K1 40.7(3) . 7_556
C1 C2 K1 80.9(3) . 7_556
C3 C2 K1 159.6(4) . 7_556
O1 C2 K1 41.4(3) . .
C1 C2 K1 82.7(3) . .
C3 C2 K1 154.1(4) . .
K1 C2 K1 7.0(4) 7_556 .
C4 C3 C7 117.5(3) . .
C4 C3 C2 120.3(4) . .
C7 C3 C2 122.1(4) . .
C5 C4 C3 120.6(4) . .
C5 C4 H1 119.7 . .
C3 C4 H1 119.7 . .
C4 C5 C6 120.0(4) . .
C4 C5 H2 120.0 . .
C6 C5 H2 120.0 . .
C1 C6 C5 120.1(4) . .
C1 C6 H3 119.9 . .
C5 C6 H3 119.9 . .
C2 O1 Co1 124.8(2) . .
C2 O1 K1 120.1(4) . 7_556
Co1 O1 K1 106.9(3) . 7_556
C2 O1 K1 119.5(4) . .
Co1 O1 K1 102.2(3) . .
K1 O1 K1 9.2(5) 7_556 .
N1 C7 C3 125.5(3) . .
N1 C7 H4 117.2 . .
C3 C7 H4 117.2 . .
C7 N1 C8 122.1(3) . .
C7 N1 Co1 124.8(3) . .
C8 N1 Co1 112.5(3) . .
C9 C8 C13 120.9(4) . .
C9 C8 N1 125.2(5) . .
C13 C8 N1 114.0(4) . .
C10 C9 C8 118.4(5) . .
C10 C9 H5 120.8 . .
C8 C9 H5 120.8 . .
C9 C10 C11 121.0(4) . .
C9 C10 H6 119.5 . .
C11 C10 H6 119.5 . .
C12 C11 C10 120.8(5) . .
C12 C11 H7 119.6 . .
C10 C11 H7 119.6 . .
C11 C12 C13 118.3(5) . .
C11 C12 H8 120.8 . .
C13 C12 H8 120.8 . .
C8 C13 C12 120.7(4) . .
C8 C13 N2 114.0(4) . .
C12 C13 N2 125.3(5) . .
C14 N2 C13 121.5(4) . .
C14 N2 Co1 125.5(3) . .
C13 N2 Co1 112.7(3) . .
N2 C14 C15 125.5(4) . .
N2 C14 H9 117.2 . .
C15 C14 H9 117.2 . .
C20 C15 C16 120.9(4) . .
C20 C15 C14 117.3(4) . .
C16 C15 C14 121.8(4) . .
O2 C16 C15 124.6(4) . .
O2 C16 C17 119.4(3) . .
C15 C16 C17 116.0(4) . .
O2 C16 K1 41.6(3) . .
C15 C16 K1 156.9(4) . .
C17 C16 K1 81.0(4) . .
C18 C17 O3 124.3(4) . .
C18 C17 C16 121.8(4) . .
O3 C17 C16 113.6(4) . .
C18 C17 K1 153.8(4) . .
O3 C17 K1 41.5(3) . .
C16 C17 K1 75.1(4) . .
C17 C18 C19 121.5(4) . .
C17 C18 H10 119.3 . .
C19 C18 H10 119.3 . .
C20 C19 C18 118.6(4) . .
C20 C19 H11 120.7 . .
C18 C19 H11 120.7 . .
C19 C20 C15 121.0(4) . .
C19 C20 H12 119.5 . .
C15 C20 H12 119.5 . .
C16 O2 Co1 124.7(2) . .
C16 O2 K1 118.8(4) . .
Co1 O2 K1 105.3(4) . .
C16 O2 K1 124.6(4) . 7_556
Co1 O2 K1 103.9(4) . 7_556
K1 O2 K1 9.0(5) . 7_556
C17 O3 C1 122.3(3) . 7_556
C17 O3 K1 117.7(4) . .
C1 O3 K1 120.0(4) 7_556 .
C17 O3 K1 120.9(4) . 7_556
C1 O3 K1 115.9(4) 7_556 7_556
K1 O3 K1 8.3(6) . 7_556
C21 N3 C25 110.2(4) . .
C21 N3 Co1 116.6(3) . .
C25 N3 Co1 117.2(3) . .
C21 N3 H13 103.6 . .
C25 N3 H13 103.6 . .
Co1 N3 H13 103.6 . .
N3 C21 C22 112.6(4) . .
N3 C21 H14 109.1 . .
C22 C21 H14 109.1 . .
N3 C21 H15 109.1 . .
C22 C21 H15 109.1 . .
H14 C21 H15 107.8 . .
C23 C22 C21 112.1(5) . .
C23 C22 H16 109.2 . .
C21 C22 H16 109.2 . .
C23 C22 H17 109.2 . .
C21 C22 H17 109.2 . .
H16 C22 H17 107.9 . .
C24 C23 C22 111.0(5) . .
C24 C23 H18 109.4 . .
C22 C23 H18 109.4 . .
C24 C23 H19 109.4 . .
C22 C23 H19 109.4 . .
H18 C23 H19 108.0 . .
C23 C24 C25 112.3(5) . .
C23 C24 H20 109.2 . .
C25 C24 H20 109.2 . .
C23 C24 H21 109.2 . .
C25 C24 H21 109.2 . .
H20 C24 H21 107.9 . .
N3 C25 C24 111.1(4) . .
N3 C25 H22 109.4 . .
C24 C25 H22 109.4 . .
N3 C25 H23 109.4 . .
C24 C25 H23 109.4 . .
H22 C25 H23 108.0 . .
C26 O4 Co1 124.9(3) . .
O4 C26 H24 109.5 . .
O4 C26 H25 109.5 . .
H24 C26 H25 109.5 . .
O4 C26 H26 109.5 . .
H24 C26 H26 109.5 . .
H25 C26 H26 109.5 . .
C27 O5 K1 101.3(6) . .
C27 O5 K1 99.0(6) . 7_556
K1 O5 K1 4.9(5) . 7_556
C27 O5 H27 109(5) . .
K1 O5 H27 85.9(16) . .
K1 O5 H27 90.7(16) 7_556 .
O5 C27 K1 57.8(5) . 7_556
O5 C27 H28 109.5 . .
K1 C27 H28 166.7 7_556 .
O5 C27 H29 109.5 . .
K1 C27 H29 80.4 7_556 .
H28 C27 H29 109.5 . .
O5 C27 H30 109.5 . .
K1 C27 H30 74.1 7_556 .
H28 C27 H30 109.5 . .
H29 C27 H30 109.5 . .
O7 S1 O8 113.3(9) . .
O7 S1 O6 113.6(4) . .
O8 S1 O6 119.1(9) . .
O7 S1 C28 102.5(4) . .
O8 S1 C28 101.7(7) . .
O6 S1 C28 103.8(6) . .
F2 C28 F3 110.6(8) . .
F2 C28 F1 105.4(10) . .
F3 C28 F1 108.4(10) . .
F2 C28 S1 111.1(6) . .
F3 C28 S1 111.0(10) . .
F1 C28 S1 110.2(6) . .
C29 O9 H31 109.5 . .
O9 C29 H32 109.5 . .
O9 C29 H33 109.5 . .
H32 C29 H33 109.5 . .
O9 C29 H34 109.5 . .
H32 C29 H34 109.5 . .
H33 C29 H34 109.5 . .
C30 O10 H35 109.5 . .
O10 C30 H36 109.5 . .
O10 C30 H37 109.5 . .
H36 C30 H37 109.5 . .
O10 C30 H38 109.5 . .
H36 C30 H38 109.5 . .
H37 C30 H38 109.5 . .
C31 O11 C33 110.6(9) . .
O11 C31 C32 110.4(8) . .
O11 C31 H39 109.6 . .
C32 C31 H39 109.6 . .
O11 C31 H40 109.6 . .
C32 C31 H40 109.6 . .
H39 C31 H40 108.1 . .
C31 C32 H41 109.5 . .
C31 C32 H42 109.5 . .
H41 C32 H42 109.5 . .
C31 C32 H43 109.5 . .
H41 C32 H43 109.5 . .
H42 C32 H43 109.5 . .
O11 C33 C34 108.0(9) . .
O11 C33 H44 110.1 . .
C34 C33 H44 110.1 . .
O11 C33 H45 110.1 . .
C34 C33 H45 110.1 . .
H44 C33 H45 108.4 . .
C33 C34 H46 109.5 . .
C33 C34 H47 109.5 . .
H46 C34 H47 109.5 . .
C33 C34 H48 109.5 . .
H46 C34 H48 109.5 . .
H47 C34 H48 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N2 1.884(4) .
Co1 N1 1.893(3) .
Co1 O2 1.908(3) .
Co1 O1 1.909(3) .
Co1 O4 1.919(3) .
Co1 N3 2.009(4) .
Co1 K1 3.583(17) .
Co1 K1 3.636(17) 7_556
K1 K1 0.42(2) 7_556
K1 O2 2.571(16) .
K1 O1 2.591(18) 7_556
K1 O3 2.594(16) .
K1 O1 2.655(18) .
K1 O2 2.672(15) 7_556
K1 O5 2.685(16) .
K1 O3 2.763(15) 7_556
K1 O5 3.031(15) 7_556
K1 C16 3.394(14) .
K1 C2 3.439(19) 7_556
K1 C17 3.468(14) .
K1 H27 2.78(2) .
C1 C6 1.374(6) .
C1 O3 1.395(4) 7_556
C1 C2 1.418(6) .
C1 K1 3.505(18) 7_556
C2 O1 1.308(5) .
C2 C3 1.429(5) .
C2 K1 3.439(19) 7_556
C3 C4 1.415(6) .
C3 C7 1.417(6) .
C4 C5 1.371(7) .
C4 H1 0.9500 .
C5 C6 1.400(6) .
C5 H2 0.9500 .
C6 H3 0.9500 .
O1 K1 2.591(18) 7_556
C7 N1 1.308(6) .
C7 H4 0.9500 .
N1 C8 1.426(6) .
C8 C9 1.387(6) .
C8 C13 1.391(7) .
C9 C10 1.384(7) .
C9 H5 0.9500 .
C10 C11 1.392(9) .
C10 H6 0.9500 .
C11 C12 1.384(7) .
C11 H7 0.9500 .
C12 C13 1.395(6) .
C12 H8 0.9500 .
C13 N2 1.429(5) .
N2 C14 1.297(6) .
C14 C15 1.426(6) .
C14 H9 0.9500 .
C15 C20 1.414(7) .
C15 C16 1.425(5) .
C16 O2 1.300(5) .
C16 C17 1.425(5) .
C17 C18 1.366(7) .
C17 O3 1.395(5) .
C18 C19 1.405(6) .
C18 H10 0.9500 .
C19 C20 1.374(7) .
C19 H11 0.9500 .
C20 H12 0.9500 .
O2 K1 2.672(15) 7_556
O3 C1 1.395(4) 7_556
O3 K1 2.763(15) 7_556
N3 C21 1.480(7) .
N3 C25 1.486(6) .
N3 H13 1.0000 .
C21 C22 1.522(7) .
C21 H14 0.9900 .
C21 H15 0.9900 .
C22 C23 1.502(9) .
C22 H16 0.9900 .
C22 H17 0.9900 .
C23 C24 1.499(10) .
C23 H18 0.9900 .
C23 H19 0.9900 .
C24 C25 1.536(7) .
C24 H20 0.9900 .
C24 H21 0.9900 .
C25 H22 0.9900 .
C25 H23 0.9900 .
O4 C26 1.373(6) .
C26 H24 0.9800 .
C26 H25 0.9800 .
C26 H26 0.9800 .
O5 C27 1.413(9) .
O5 K1 3.031(16) 7_556
O5 H27 0.958(17) .
C27 K1 3.538(19) 7_556
C27 H28 0.9800 .
C27 H29 0.9800 .
C27 H30 0.9800 .
S1 O7 1.419(6) .
S1 O8 1.424(14) .
S1 O6 1.448(8) .
S1 C28 1.813(10) .
C28 F2 1.320(11) .
C28 F3 1.322(15) .
C28 F1 1.341(12) .
O9 C29 1.434(8) .
O9 H31 0.8400 .
C29 H32 0.9800 .
C29 H33 0.9800 .
C29 H34 0.9800 .
O10 C30 1.426(19) .
O10 H35 0.8400 .
C30 H36 0.9800 .
C30 H37 0.9800 .
C30 H38 0.9800 .
O11 C31 1.389(8) .
O11 C33 1.431(9) .
C31 C32 1.502(9) .
C31 H39 0.9900 .
C31 H40 0.9900 .
C32 H41 0.9800 .
C32 H42 0.9800 .
C32 H43 0.9800 .
C33 C34 1.515(9) .
C33 H44 0.9900 .
C33 H45 0.9900 .
C34 H46 0.9800 .
C34 H47 0.9800 .
C34 H48 0.9800 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C6 C1 C2 O1 174.8(4) . .
O3 C1 C2 O1 -0.2(6) 7_556 .
K1 C1 C2 O1 13.0(4) 7_556 .
C6 C1 C2 C3 -6.6(7) . .
O3 C1 C2 C3 178.4(4) 7_556 .
K1 C1 C2 C3 -168.4(4) 7_556 .
C6 C1 C2 K1 161.9(5) . 7_556
O3 C1 C2 K1 -13.1(4) 7_556 7_556
C6 C1 C2 K1 155.1(5) . .
O3 C1 C2 K1 -19.9(4) 7_556 .
K1 C1 C2 K1 -6.8(4) 7_556 .
O1 C2 C3 C4 -178.6(4) . .
C1 C2 C3 C4 2.8(6) . .
K1 C2 C3 C4 -142.6(10) 7_556 .
K1 C2 C3 C4 -131.5(8) . .
O1 C2 C3 C7 2.1(7) . .
C1 C2 C3 C7 -176.4(4) . .
K1 C2 C3 C7 38.2(13) 7_556 .
K1 C2 C3 C7 49.3(10) . .
C7 C3 C4 C5 -179.1(4) . .
C2 C3 C4 C5 1.6(7) . .
C3 C4 C5 C6 -2.7(7) . .
O3 C1 C6 C5 -179.8(4) 7_556 .
C2 C1 C6 C5 5.8(7) . .
K1 C1 C6 C5 138.8(8) 7_556 .
C4 C5 C6 C1 -0.9(7) . .
C1 C2 O1 Co1 -164.0(3) . .
C3 C2 O1 Co1 17.5(6) . .
K1 C2 O1 Co1 -144.2(5) 7_556 .
K1 C2 O1 Co1 -133.6(5) . .
C1 C2 O1 K1 -19.9(6) . 7_556
C3 C2 O1 K1 161.6(4) . 7_556
K1 C2 O1 K1 10.6(6) . 7_556
C1 C2 O1 K1 -30.4(6) . .
C3 C2 O1 K1 151.1(4) . .
K1 C2 O1 K1 -10.6(6) 7_556 .
C4 C3 C7 N1 174.4(4) . .
C2 C3 C7 N1 -6.4(7) . .
C3 C7 N1 C8 179.6(4) . .
C3 C7 N1 Co1 -9.7(6) . .
N2 Co1 N1 C7 -159.6(4) . .
O1 Co1 N1 C7 21.1(4) . .
O4 Co1 N1 C7 -68.1(4) . .
N3 Co1 N1 C7 106.5(4) . .
K1 Co1 N1 C7 4.9(5) . .
K1 Co1 N1 C7 14.3(5) 7_556 .
N2 Co1 N1 C8 11.9(3) . .
O1 Co1 N1 C8 -167.5(3) . .
O4 Co1 N1 C8 103.4(3) . .
N3 Co1 N1 C8 -82.1(3) . .
K1 Co1 N1 C8 176.3(4) . .
K1 Co1 N1 C8 -174.2(4) 7_556 .
C7 N1 C8 C9 -18.3(7) . .
Co1 N1 C8 C9 170.0(4) . .
C7 N1 C8 C13 161.6(4) . .
Co1 N1 C8 C13 -10.1(5) . .
C13 C8 C9 C10 -0.8(7) . .
N1 C8 C9 C10 179.1(4) . .
C8 C9 C10 C11 0.1(8) . .
C9 C10 C11 C12 0.9(8) . .
C10 C11 C12 C13 -1.3(7) . .
C9 C8 C13 C12 0.4(7) . .
N1 C8 C13 C12 -179.5(4) . .
C9 C8 C13 N2 -179.1(4) . .
N1 C8 C13 N2 1.0(5) . .
C11 C12 C13 C8 0.6(6) . .
C11 C12 C13 N2 -179.9(4) . .
C8 C13 N2 C14 -165.9(4) . .
C12 C13 N2 C14 14.6(7) . .
C8 C13 N2 Co1 8.6(5) . .
C12 C13 N2 Co1 -170.9(3) . .
N1 Co1 N2 C14 162.9(4) . .
O2 Co1 N2 C14 -16.9(4) . .
O4 Co1 N2 C14 71.1(4) . .
N3 Co1 N2 C14 -102.7(4) . .
K1 Co1 N2 C14 -2.1(6) . .
K1 Co1 N2 C14 -10.6(6) 7_556 .
N1 Co1 N2 C13 -11.4(3) . .
O2 Co1 N2 C13 168.8(3) . .
O4 Co1 N2 C13 -103.2(3) . .
N3 Co1 N2 C13 83.0(3) . .
K1 Co1 N2 C13 -176.3(4) . .
K1 Co1 N2 C13 175.1(4) 7_556 .
C13 N2 C14 C15 179.6(4) . .
Co1 N2 C14 C15 5.8(6) . .
N2 C14 C15 C20 -173.0(4) . .
N2 C14 C15 C16 7.1(7) . .
C20 C15 C16 O2 179.0(4) . .
C14 C15 C16 O2 -1.1(7) . .
C20 C15 C16 C17 -1.1(6) . .
C14 C15 C16 C17 178.8(4) . .
C20 C15 C16 K1 133.3(9) . .
C14 C15 C16 K1 -46.8(12) . .
O2 C16 C17 C18 -174.6(4) . .
C15 C16 C17 C18 5.5(6) . .
K1 C16 C17 C18 -158.0(5) . .
O2 C16 C17 O3 -0.7(6) . .
C15 C16 C17 O3 179.4(4) . .
K1 C16 C17 O3 15.8(4) . .
O2 C16 C17 K1 -16.6(4) . .
C15 C16 C17 K1 163.5(4) . .
O3 C17 C18 C19 -179.3(4) . .
C16 C17 C18 C19 -6.1(7) . .
K1 C17 C18 C19 -131.2(9) . .
C17 C18 C19 C20 2.0(8) . .
C18 C19 C20 C15 2.5(7) . .
C16 C15 C20 C19 -2.8(7) . .
C14 C15 C20 C19 177.3(5) . .
C15 C16 O2 Co1 -16.7(6) . .
C17 C16 O2 Co1 163.4(3) . .
K1 C16 O2 Co1 138.3(6) . .
C15 C16 O2 K1 -155.0(5) . .
C17 C16 O2 K1 25.1(6) . .
C15 C16 O2 K1 -163.1(5) . 7_556
C17 C16 O2 K1 17.0(7) . 7_556
K1 C16 O2 K1 -8.1(9) . 7_556
C18 C17 O3 C1 -31.9(7) . 7_556
C16 C17 O3 C1 154.4(4) . 7_556
K1 C17 O3 C1 177.9(6) . 7_556
C18 C17 O3 K1 150.2(5) . .
C16 C17 O3 K1 -23.4(6) . .
C18 C17 O3 K1 159.1(5) . 7_556
C16 C17 O3 K1 -14.6(6) . 7_556
K1 C17 O3 K1 8.8(7) . 7_556
C25 N3 C21 C22 56.6(5) . .
Co1 N3 C21 C22 -166.6(3) . .
N3 C21 C22 C23 -54.3(6) . .
C21 C22 C23 C24 51.3(6) . .
C22 C23 C24 C25 -52.4(6) . .
C21 N3 C25 C24 -56.7(6) . .
Co1 N3 C25 C24 166.8(4) . .
C23 C24 C25 N3 55.8(6) . .
K1 O5 C27 K1 4.4(6) . 7_556
O7 S1 C28 F2 -57.0(8) . .
O8 S1 C28 F2 60.4(10) . .
O6 S1 C28 F2 -175.4(7) . .
O7 S1 C28 F3 179.5(8) . .
O8 S1 C28 F3 -63.1(10) . .
O6 S1 C28 F3 61.1(9) . .
O7 S1 C28 F1 59.5(8) . .
O8 S1 C28 F1 176.8(12) . .
O6 S1 C28 F1 -59.0(9) . .
C33 O11 C31 C32 -177.1(10) . .
C31 O11 C33 C34 -178.8(11) . .
