#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/51/4315139.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_4315139
loop_
_publ_author_name
'Marcin Kozieł'
'Robert Podgajny'
'Rafał Kania'
'Rémy Lebris'
'Corine Mathonière'
'Krzysztof Lewiński'
'Krzysztof Kruczała'
'Michał Rams'
'Christine Labrugère'
'Azzedine Bousseksou'
'Barbara Sieklucka'
_publ_section_title
;
 Series of MI[Co(bpy)3][Mo(CN)8].nH2O (MI= Li (1), K (2), Rb (3), Cs (4);
 n= 7-8) Exhibiting Reversible Diamagnetic to Paramagnetic Transition
 Coupled with Dehydration-Rehydration Process
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2765
_journal_page_last               2772
_journal_paper_doi               10.1021/ic901985z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C38 H40 Co K Mo N14 O8'
_chemical_formula_weight         1014.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 106.8180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7580(2)
_cell_length_b                   13.8940(2)
_cell_length_c                   19.3940(4)
_cell_measurement_reflns_used    1588
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     4322.48(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997-2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et. al, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans with the κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14462
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.9514
_exptl_absorpt_correction_T_min  0.8503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN; Otwinowski & Minor, 1997'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0355
_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)+(0.0365P)²+3.8045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                6285
_reflns_number_total             7597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901985z_si_002.cif
_cod_data_source_block           rk4a
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        4322.47(12)
_cod_database_code               4315139
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
Mo Mo 0.274115(15) 0.332009(16) 0.679040(14) 0.02387(9) Uani 1 1 d . . .
C01 C 0.33425(19) 0.1956(2) 0.71639(17) 0.0298(7) Uani 1 1 d . . .
N01 N 0.36579(18) 0.12256(19) 0.73415(16) 0.0409(7) Uani 1 1 d . . .
C02 C 0.4021(2) 0.3647(2) 0.73734(19) 0.0343(7) Uani 1 1 d . . .
N02 N 0.47037(18) 0.3793(2) 0.76989(19) 0.0526(8) Uani 1 1 d . . .
C03 C 0.2752(2) 0.3251(2) 0.7907(2) 0.0388(8) Uani 1 1 d . . .
N03 N 0.2773(2) 0.3199(3) 0.85052(19) 0.0610(9) Uani 1 1 d . . .
C04 C 0.28542(18) 0.4864(2) 0.69316(17) 0.0309(7) Uani 1 1 d . . .
N04 N 0.28959(17) 0.56882(19) 0.70053(16) 0.0413(7) Uani 1 1 d . . .
C05 C 0.1513(2) 0.3709(3) 0.6846(2) 0.0463(9) Uani 1 1 d . . .
N05 N 0.0849(2) 0.3911(3) 0.6850(2) 0.0766(13) Uani 1 1 d . . .
C06 C 0.2081(2) 0.3893(2) 0.5733(2) 0.0416(8) Uani 1 1 d . . .
N06 N 0.1731(2) 0.4140(2) 0.51640(18) 0.0575(9) Uani 1 1 d . . .
C07 C 0.1928(2) 0.2157(2) 0.6301(2) 0.0415(8) Uani 1 1 d . . .
N07 N 0.1480(2) 0.1558(2) 0.6012(2) 0.0692(12) Uani 1 1 d . . .
C08 C 0.3414(2) 0.3006(2) 0.60214(18) 0.0328(7) Uani 1 1 d . . .
N08 N 0.37296(19) 0.2810(2) 0.55855(17) 0.0454(7) Uani 1 1 d . . .
Co Co 0.27144(2) 0.75882(3) 0.94622(2) 0.02276(11) Uani 1 1 d . . .
N101 N 0.26245(15) 0.88104(17) 0.89645(14) 0.0292(6) Uani 1 1 d . . .
C102 C 0.2124(2) 0.9022(2) 0.83079(18) 0.0391(8) Uani 1 1 d . . .
H102 H 0.1789 0.8540 0.8040 0.047 Uiso 1 1 calc R . .
C103 C 0.2089(3) 0.9926(3) 0.8019(2) 0.0498(10) Uani 1 1 d . . .
H103 H 0.1738 1.0053 0.7561 0.060 Uiso 1 1 calc R . .
C104 C 0.2577(3) 1.0637(3) 0.8412(2) 0.0568(11) Uani 1 1 d . . .
H104 H 0.2558 1.1255 0.8223 0.068 Uiso 1 1 calc R . .
C105 C 0.3097(2) 1.0436(2) 0.9086(2) 0.0484(9) Uani 1 1 d . . .
H105 H 0.3432 1.0915 0.9358 0.058 Uiso 1 1 calc R . .
C106 C 0.3116(2) 0.9511(2) 0.93568(19) 0.0342(7) Uani 1 1 d . . .
C107 C 0.36468(19) 0.9195(2) 1.00578(18) 0.0336(7) Uani 1 1 d . . .
C108 C 0.4205(2) 0.9779(3) 1.0548(2) 0.0521(10) Uani 1 1 d . . .
H108 H 0.4258 1.0426 1.0447 0.063 Uiso 1 1 calc R . .
C109 C 0.4681(2) 0.9385(3) 1.1191(2) 0.0590(11) Uani 1 1 d . . .
H109 H 0.5054 0.9768 1.1528 0.071 Uiso 1 1 calc R . .
C110 C 0.4600(2) 0.8428(3) 1.1328(2) 0.0505(10) Uani 1 1 d . . .
H110 H 0.4925 0.8152 1.1754 0.061 Uiso 1 1 calc R . .
C111 C 0.40320(19) 0.7881(2) 1.08270(18) 0.0373(8) Uani 1 1 d . . .
H111 H 0.3973 0.7234 1.0924 0.045 Uiso 1 1 calc R . .
N112 N 0.35596(15) 0.82500(17) 1.02022(14) 0.0289(6) Uani 1 1 d . . .
N201 N 0.35726(14) 0.70734(16) 0.90788(13) 0.0256(5) Uani 1 1 d . . .
C202 C 0.39316(19) 0.7517(2) 0.86308(17) 0.0318(7) Uani 1 1 d . . .
H202 H 0.3819 0.8164 0.8525 0.038 Uiso 1 1 calc R . .
C203 C 0.4465(2) 0.7034(2) 0.83219(18) 0.0370(7) Uani 1 1 d . . .
H203 H 0.4722 0.7360 0.8024 0.044 Uiso 1 1 calc R . .
C204 C 0.4611(2) 0.6076(2) 0.84592(19) 0.0400(8) Uani 1 1 d . . .
H204 H 0.4942 0.5734 0.8233 0.048 Uiso 1 1 calc R . .
C205 C 0.4266(2) 0.5619(2) 0.89330(19) 0.0375(8) Uani 1 1 d . . .
H205 H 0.4370 0.4969 0.9038 0.045 Uiso 1 1 calc R . .
C206 C 0.37644(18) 0.6134(2) 0.92501(16) 0.0285(6) Uani 1 1 d . . .
C207 C 0.33841(19) 0.5760(2) 0.97851(17) 0.0297(7) Uani 1 1 d . . .
C208 C 0.3560(2) 0.4869(2) 1.01113(19) 0.0397(8) Uani 1 1 d . . .
H208 H 0.3916 0.4445 0.9974 0.048 Uiso 1 1 calc R . .
C209 C 0.3204(2) 0.4614(2) 1.0643(2) 0.0466(9) Uani 1 1 d . . .
H209 H 0.3324 0.4023 1.0874 0.056 Uiso 1 1 calc R . .
C210 C 0.2668(2) 0.5246(2) 1.08254(19) 0.0429(8) Uani 1 1 d . . .
H210 H 0.2421 0.5084 1.1181 0.051 Uiso 1 1 calc R . .
C211 C 0.2500(2) 0.6115(2) 1.04824(17) 0.0349(7) Uani 1 1 d . . .
H211 H 0.2128 0.6534 1.0603 0.042 Uiso 1 1 calc R . .
N212 N 0.28599(15) 0.63777(16) 0.99751(13) 0.0267(5) Uani 1 1 d . . .
N301 N 0.18061(14) 0.80032(16) 0.98226(13) 0.0256(5) Uani 1 1 d . . .
C302 C 0.18558(19) 0.8566(2) 1.03970(17) 0.0312(7) Uani 1 1 d . . .
H302 H 0.2374 0.8797 1.0663 0.037 Uiso 1 1 calc R . .
C303 C 0.1165(2) 0.8811(2) 1.06027(19) 0.0404(8) Uani 1 1 d . . .
H303 H 0.1216 0.9209 1.0999 0.048 Uiso 1 1 calc R . .
C304 C 0.0403(2) 0.8466(3) 1.0223(2) 0.0487(9) Uani 1 1 d . . .
H304 H -0.0069 0.8621 1.0360 0.058 Uiso 1 1 calc R . .
C305 C 0.0339(2) 0.7884(3) 0.9634(2) 0.0439(8) Uani 1 1 d . . .
H305 H -0.0175 0.7640 0.9371 0.053 Uiso 1 1 calc R . .
C306 C 0.10435(19) 0.7670(2) 0.94383(17) 0.0312(7) Uani 1 1 d . . .
C307 C 0.10602(19) 0.7081(2) 0.88224(18) 0.0355(7) Uani 1 1 d . . .
C308 C 0.0361(2) 0.6653(3) 0.8359(2) 0.0672(13) Uani 1 1 d . . .
H308 H -0.0162 0.6738 0.8425 0.081 Uiso 1 1 calc R . .
C309 C 0.0455(3) 0.6101(4) 0.7802(3) 0.0843(17) Uani 1 1 d . . .
H309 H -0.0005 0.5800 0.7491 0.101 Uiso 1 1 calc R . .
C310 C 0.1222(3) 0.5994(3) 0.7703(2) 0.0606(11) Uani 1 1 d . . .
H310 H 0.1288 0.5621 0.7324 0.073 Uiso 1 1 calc R . .
C311 C 0.1900(2) 0.6441(2) 0.81680(17) 0.0371(7) Uani 1 1 d . . .
H311 H 0.2422 0.6371 0.8097 0.045 Uiso 1 1 calc R . .
N312 N 0.18227(15) 0.69761(17) 0.87234(13) 0.0280(5) Uani 1 1 d . . .
K K 0.19958(6) 0.28030(8) 0.95719(6) 0.0670(3) Uani 1 1 d . . .
O1 O 0.1337(4) 0.4592(4) 0.9173(4) 0.188(3) Uani 1 1 d . . .
O2A O 0.0682(6) 0.2279(13) 0.8460(7) 0.114(5) Uani 0.46(2) 1 d P . .
O2B O 0.0673(5) 0.3119(16) 0.8292(5) 0.127(7) Uani 0.54(2) 1 d P . .
O3 O 0.25135(17) 0.77179(18) 0.69211(17) 0.0585(7) Uani 1 1 d D . .
H31 H 0.274(2) 0.7093(17) 0.691(3) 0.088 Uiso 1 1 d D . .
H32 H 0.296(2) 0.817(2) 0.702(3) 0.088 Uiso 1 1 d D . .
O4 O 0.37281(16) 0.91551(17) 0.74885(16) 0.0508(7) Uani 1 1 d D . .
H41 H 0.365(2) 0.9835(14) 0.741(2) 0.076 Uiso 1 1 d D . .
H42 H 0.418(2) 0.902(3) 0.729(2) 0.076 Uiso 1 1 d D . .
O5 O 0.45505(19) 0.1946(2) 0.45914(18) 0.0674(8) Uani 1 1 d D . .
H51 H 0.437(3) 0.231(3) 0.494(2) 0.101 Uiso 1 1 d D . .
H52 H 0.405(2) 0.194(4) 0.4192(18) 0.101 Uiso 1 1 d D . .
O6 O 0.0615(2) 0.4775(3) 0.37619(19) 0.0894(11) Uani 1 1 d D . .
H61 H 0.098(3) 0.476(4) 0.4273(15) 0.134 Uiso 1 1 d D . .
H62 H 0.019(3) 0.529(3) 0.373(3) 0.134 Uiso 1 1 d D . .
O7 O -0.0916(3) 0.3442(4) 0.8385(3) 0.1191(15) Uani 1 1 d D . .
H71 H -0.085(5) 0.359(6) 0.8896(16) 0.179 Uiso 1 1 d D . .
H72 H -0.147(3) 0.312(5) 0.828(4) 0.179 Uiso 1 1 d D . .
O8 O 0.0492(4) -0.0098(4) 0.5658(5) 0.217(4) Uani 1 1 d D . .
H81 H 0.032(9) 0.026(9) 0.520(4) 0.326 Uiso 1 1 d D . .
H82 H 0.088(6) 0.036(7) 0.597(5) 0.326 Uiso 1 1 d 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'
Mo Mo -1.6832 0.6857 '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'
K K 0.2009 0.2494 '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'
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
C07 Mo C08 86.22(13) . . ?
C07 Mo C05 73.65(12) . . ?
C08 Mo C05 141.30(13) . . ?
C07 Mo C03 103.27(14) . . ?
C08 Mo C03 145.92(12) . . ?
C05 Mo C03 72.15(14) . . ?
C07 Mo C04 145.30(12) . . ?
C08 Mo C04 104.10(12) . . ?
C05 Mo C04 78.22(12) . . ?
C03 Mo C04 86.70(12) . . ?
C07 Mo C02 142.61(11) . . ?
C08 Mo C02 76.49(12) . . ?
C05 Mo C02 137.41(12) . . ?
C03 Mo C02 76.48(13) . . ?
C04 Mo C02 71.85(11) . . ?
C07 Mo C01 70.41(12) . . ?
C08 Mo C01 76.67(11) . . ?
C05 Mo C01 123.96(13) . . ?
C03 Mo C01 76.02(12) . . ?
C04 Mo C01 143.94(11) . . ?
C02 Mo C01 73.43(11) . . ?
C07 Mo C06 76.99(13) . . ?
C08 Mo C06 69.38(12) . . ?
C05 Mo C06 73.98(14) . . ?
C03 Mo C06 144.44(13) . . ?
C04 Mo C06 76.04(12) . . ?
C02 Mo C06 124.84(13) . . ?
C01 Mo C06 133.89(12) . . ?
N01 C01 Mo 178.0(3) . . ?
N02 C02 Mo 177.6(3) . . ?
N03 C03 Mo 178.4(3) . . ?
C03 N03 K 150.6(3) . . ?
N04 C04 Mo 178.5(3) . . ?
N05 C05 Mo 177.6(4) . . ?
N06 C06 Mo 176.0(3) . . ?
N06 C06 K 68.8(2) . 4_565 ?
Mo C06 K 107.29(11) . 4_565 ?
C06 N06 K 90.5(2) . 4_565 ?
N07 C07 Mo 177.1(4) . . ?
N07 C07 K 74.6(3) . 4_565 ?
Mo C07 K 103.07(13) . 4_565 ?
C07 N07 K 85.6(3) . 4_565 ?
N08 C08 Mo 175.8(3) . . ?
N08 C08 K 70.5(2) . 4_565 ?
Mo C08 K 105.40(11) . 4_565 ?
C08 N08 K 89.1(2) . 4_565 ?
N112 Co N212 94.34(10) . . ?
N112 Co N201 89.70(10) . . ?
N212 Co N201 83.06(10) . . ?
N112 Co N301 94.24(10) . . ?
N212 Co N301 93.93(10) . . ?
N201 Co N301 175.22(10) . . ?
N112 Co N101 83.55(11) . . ?
N212 Co N101 177.32(10) . . ?
N201 Co N101 95.27(10) . . ?
N301 Co N101 87.87(10) . . ?
N112 Co N312 176.92(10) . . ?
N212 Co N312 87.37(10) . . ?
N201 Co N312 93.06(10) . . ?
N301 Co N312 83.07(10) . . ?
N101 Co N312 94.81(11) . . ?
C102 N101 C106 119.2(3) . . ?
C102 N101 Co 127.1(2) . . ?
C106 N101 Co 113.7(2) . . ?
N101 C102 C103 122.1(3) . . ?
N101 C102 H102 118.9 . . ?
C103 C102 H102 118.9 . . ?
C104 C103 C102 119.2(4) . . ?
C104 C103 H103 120.4 . . ?
C102 C103 H103 120.4 . . ?
C103 C104 C105 119.7(3) . . ?
C103 C104 H104 120.1 . . ?
C105 C104 H104 120.1 . . ?
C104 C105 C106 119.3(4) . . ?
C104 C105 H105 120.4 . . ?
C106 C105 H105 120.4 . . ?
N101 C106 C105 120.6(3) . . ?
N101 C106 C107 114.4(3) . . ?
C105 C106 C107 125.0(3) . . ?
N112 C107 C108 121.0(3) . . ?
N112 C107 C106 114.2(3) . . ?
C108 C107 C106 124.8(3) . . ?
C109 C108 C107 119.0(4) . . ?
C109 C108 H108 120.5 . . ?
C107 C108 H108 120.5 . . ?
C110 C109 C108 119.7(3) . . ?
C110 C109 H109 120.2 . . ?
C108 C109 H109 120.2 . . ?
C109 C110 C111 119.1(4) . . ?
C109 C110 H110 120.5 . . ?
C111 C110 H110 120.5 . . ?
N112 C111 C110 122.2(3) . . ?
N112 C111 H111 118.9 . . ?
C110 C111 H111 118.9 . . ?
C111 N112 C107 119.0(3) . . ?
C111 N112 Co 127.0(2) . . ?
C107 N112 Co 114.0(2) . . ?
C202 N201 C206 118.7(3) . . ?
C202 N201 Co 127.0(2) . . ?
C206 N201 Co 114.16(19) . . ?
N201 C202 C203 121.7(3) . . ?
N201 C202 H202 119.2 . . ?
C203 C202 H202 119.2 . . ?
C204 C203 C202 119.3(3) . . ?
C204 C203 H203 120.4 . . ?
C202 C203 H203 120.4 . . ?
C203 C204 C205 119.6(3) . . ?
C203 C204 H204 120.2 . . ?
C205 C204 H204 120.2 . . ?
C204 C205 C206 119.1(3) . . ?
C204 C205 H205 120.4 . . ?
C206 C205 H205 120.4 . . ?
N201 C206 C205 121.4(3) . . ?
N201 C206 C207 113.2(3) . . ?
C205 C206 C207 125.4(3) . . ?
N212 C207 C208 120.9(3) . . ?
N212 C207 C206 114.7(2) . . ?
C208 C207 C206 124.4(3) . . ?
C209 C208 C207 119.3(3) . . ?
C209 C208 H208 120.3 . . ?
C207 C208 H208 120.3 . . ?
C210 C209 C208 119.1(3) . . ?
C210 C209 K 107.6(2) . . ?
C208 C209 K 92.4(2) . . ?
C210 C209 H209 120.5 . . ?
C208 C209 H209 120.5 . . ?
K C209 H209 70.1 . . ?
C211 C210 C209 119.8(3) . . ?
C211 C210 H210 120.1 . . ?
C209 C210 H210 120.1 . . ?
N212 C211 C210 121.5(3) . . ?
N212 C211 H211 119.3 . . ?
C210 C211 H211 119.3 . . ?
C211 N212 C207 119.4(3) . . ?
C211 N212 Co 126.6(2) . . ?
C207 N212 Co 114.0(2) . . ?
C302 N301 C306 118.4(3) . . ?
C302 N301 Co 127.3(2) . . ?
C306 N301 Co 114.37(19) . . ?
N301 C302 C303 122.0(3) . . ?
N301 C302 H302 119.0 . . ?
C303 C302 H302 119.0 . . ?
C304 C303 C302 119.5(3) . . ?
C304 C303 H303 120.2 . . ?
C302 C303 H303 120.2 . . ?
C303 C304 C305 119.3(3) . . ?
C303 C304 H304 120.3 . . ?
C305 C304 H304 120.3 . . ?
C306 C305 C304 119.3(3) . . ?
C306 C305 H305 120.3 . . ?
C304 C305 H305 120.3 . . ?
N301 C306 C305 121.4(3) . . ?
N301 C306 C307 113.7(3) . . ?
C305 C306 C307 124.8(3) . . ?
N312 C307 C308 121.1(3) . . ?
N312 C307 C306 114.9(3) . . ?
C308 C307 C306 124.0(3) . . ?
C309 C308 C307 118.8(4) . . ?
C309 C308 H308 120.6 . . ?
C307 C308 H308 120.6 . . ?
C310 C309 C308 120.1(4) . . ?
C310 C309 H309 119.9 . . ?
C308 C309 H309 119.9 . . ?
C309 C310 C311 119.4(4) . . ?
C309 C310 H310 120.3 . . ?
C311 C310 H310 120.3 . . ?
N312 C311 C310 121.5(3) . . ?
N312 C311 H311 119.3 . . ?
C310 C311 H311 119.3 . . ?
C311 N312 C307 119.1(3) . . ?
C311 N312 Co 127.0(2) . . ?
C307 N312 Co 113.9(2) . . ?
O2A K O1 81.4(4) . . ?
O2A K N03 84.8(4) . . ?
O1 K N03 81.31(18) . . ?
O2A K O2B 25.1(3) . . ?
O1 K O2B 57.6(5) . . ?
N03 K O2B 74.7(2) . . ?
O2A K N06 83.5(4) . 4_566 ?
O1 K N06 145.89(16) . 4_566 ?
N03 K N06 127.47(11) . 4_566 ?
O2B K N06 107.9(4) . 4_566 ?
O2A K N08 145.7(3) . 4_566 ?
O1 K N08 130.68(15) . 4_566 ?
N03 K N08 88.38(10) . 4_566 ?
O2B K N08 160.3(2) . 4_566 ?
N06 K N08 74.25(9) 4_566 4_566 ?
O2A K C06 102.8(4) . 4_566 ?
O1 K C06 142.27(18) . 4_566 ?
N03 K C06 136.17(11) . 4_566 ?
O2B K C06 125.9(4) . 4_566 ?
N06 K C06 20.69(8) 4_566 4_566 ?
N08 K C06 61.09(8) 4_566 4_566 ?
O2A K N07 113.5(3) . 4_566 ?
O1 K N07 79.08(18) . 4_566 ?
N03 K N07 150.53(10) . 4_566 ?
O2B K N07 111.8(2) . 4_566 ?
N06 K N07 79.27(9) 4_566 4_566 ?
N08 K N07 87.94(8) 4_566 4_566 ?
C06 K N07 64.74(9) 4_566 4_566 ?
O2A K C08 143.8(4) . 4_566 ?
O1 K C08 132.85(16) . 4_566 ?
N03 K C08 108.74(10) . 4_566 ?
O2B K C08 168.8(5) . 4_566 ?
N06 K C08 61.38(8) 4_566 4_566 ?
N08 K C08 20.38(8) 4_566 4_566 ?
C06 K C08 44.31(8) 4_566 4_566 ?
N07 K C08 70.70(8) 4_566 4_566 ?
O2A K C07 122.8(3) . 4_566 ?
O1 K C07 97.95(18) . 4_566 ?
N03 K C07 152.14(10) . 4_566 ?
O2B K C07 128.34(19) . 4_566 ?
N06 K C07 65.61(9) 4_566 4_566 ?
N08 K C07 70.89(8) 4_566 4_566 ?
C06 K C07 47.95(9) 4_566 4_566 ?
N07 K C07 19.81(7) 4_566 4_566 ?
C08 K C07 52.14(8) 4_566 4_566 ?
O2A K C209 149.8(4) . . ?
O1 K C209 68.45(15) . . ?
N03 K C209 89.11(10) . . ?
O2B K C209 125.2(5) . . ?
N06 K C209 122.67(9) 4_566 . ?
N08 K C209 63.27(8) 4_566 . ?
C06 K C209 102.04(9) 4_566 . ?
N07 K C209 63.27(9) 4_566 . ?
C08 K C209 65.89(8) 4_566 . ?
C07 K C209 65.25(8) 4_566 . ?
O2B O2A K 84.1(6) . . ?
O2A O2B K 70.8(7) . . ?
H31 O3 H32 108(3) . . ?
H41 O4 H42 103(3) . . ?
H51 O5 H52 101(3) . . ?
H61 O6 H62 107(3) . . ?
H71 O7 H72 97(4) . . ?
H81 O8 H82 101(4) . . ?
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
Mo C07 2.150(3) . ?
Mo C08 2.158(3) . ?
Mo C05 2.160(4) . ?
Mo C03 2.162(4) . ?
Mo C04 2.164(3) . ?
Mo C02 2.164(3) . ?
Mo C01 2.171(3) . ?
Mo C06 2.179(4) . ?
C01 N01 1.149(4) . ?
C02 N02 1.153(4) . ?
C03 N03 1.154(5) . ?
N03 K 2.800(4) . ?
C04 N04 1.153(4) . ?
C05 N05 1.150(5) . ?
C06 N06 1.143(4) . ?
C06 K 3.234(3) 4_565 ?
N06 K 3.016(3) 4_565 ?
C07 N07 1.152(4) . ?
C07 K 3.388(4) 4_565 ?
N07 K 3.277(5) 4_565 ?
C08 N08 1.152(4) . ?
C08 K 3.309(3) 4_565 ?
N08 K 3.119(3) 4_565 ?
Co N112 1.933(2) . ?
Co N212 1.933(2) . ?
Co N201 1.937(2) . ?
Co N301 1.937(2) . ?
Co N101 1.937(2) . ?
Co N312 1.942(2) . ?
N101 C102 1.339(4) . ?
N101 C106 1.357(4) . ?
C102 C103 1.369(5) . ?
C102 H102 0.9300 . ?
C103 C104 1.366(6) . ?
C103 H103 0.9300 . ?
C104 C105 1.374(6) . ?
C104 H104 0.9300 . ?
C105 C106 1.386(4) . ?
C105 H105 0.9300 . ?
C106 C107 1.460(5) . ?
C107 N112 1.359(4) . ?
C107 C108 1.387(5) . ?
C108 C109 1.384(6) . ?
C108 H108 0.9300 . ?
C109 C110 1.370(6) . ?
C109 H109 0.9300 . ?
C110 C111 1.376(5) . ?
C110 H110 0.9300 . ?
C111 N112 1.343(4) . ?
C111 H111 0.9300 . ?
N201 C202 1.341(4) . ?
N201 C206 1.362(4) . ?
C202 C203 1.385(4) . ?
C202 H202 0.9300 . ?
C203 C204 1.367(5) . ?
C203 H203 0.9300 . ?
C204 C205 1.375(5) . ?
C204 H204 0.9300 . ?
C205 C206 1.378(4) . ?
C205 H205 0.9300 . ?
C206 C207 1.462(4) . ?
C207 N212 1.353(4) . ?
C207 C208 1.383(4) . ?
C208 C209 1.379(5) . ?
C208 H208 0.9300 . ?
C209 C210 1.373(5) . ?
C209 K 3.509(4) . ?
C209 H209 0.9300 . ?
C210 C211 1.368(4) . ?
C210 H210 0.9300 . ?
C211 N212 1.345(4) . ?
C211 H211 0.9300 . ?
N301 C302 1.344(4) . ?
N301 C306 1.361(4) . ?
C302 C303 1.372(4) . ?
C302 H302 0.9300 . ?
C303 C304 1.363(5) . ?
C303 H303 0.9300 . ?
C304 C305 1.378(5) . ?
C304 H304 0.9300 . ?
C305 C306 1.372(4) . ?
C305 H305 0.9300 . ?
C306 C307 1.455(4) . ?
C307 N312 1.354(4) . ?
C307 C308 1.388(5) . ?
C308 C309 1.370(6) . ?
C308 H308 0.9300 . ?
C309 C310 1.362(6) . ?
C309 H309 0.9300 . ?
C310 C311 1.377(5) . ?
C310 H310 0.9300 . ?
C311 N312 1.346(4) . ?
C311 H311 0.9300 . ?
K O2A 2.698(8) . ?
K O1 2.739(5) . ?
K O2B 2.843(10) . ?
K N06 3.016(3) 4_566 ?
K N08 3.119(3) 4_566 ?
K C06 3.234(3) 4_566 ?
K N07 3.277(5) 4_566 ?
K C08 3.309(3) 4_566 ?
K C07 3.388(4) 4_566 ?
O2A O2B 1.211(13) . ?
O3 H31 0.948(19) . ?
O3 H32 0.957(19) . ?
O4 H41 0.959(19) . ?
O4 H42 0.962(19) . ?
O5 H51 0.972(19) . ?
O5 H52 0.968(19) . ?
O6 H61 1.001(19) . ?
O6 H62 0.990(19) . ?
O7 H71 0.99(2) . ?
O7 H72 0.99(2) . ?
O8 H81 0.99(3) . ?
O8 H82 0.98(3) . ?
