#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/51/4315140.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_4315140
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 Mo N14 O8 Rb'
_chemical_formula_weight         1061.18
_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                 107.2180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6390(3)
_cell_length_b                   13.8060(2)
_cell_length_c                   19.4510(3)
_cell_measurement_reflns_used    1857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.0
_cell_volume                     4268.00(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0526
_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            14628
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN; Otwinowski & Minor, 1997'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00147(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0373
_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)+(0.0307P)²+7.4433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                6023
_reflns_number_total             7524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901985z_si_003.cif
_cod_data_source_block           mk39
_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_database_code               4315140
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 0.274653(18) 0.33531(2) 0.679629(17) 0.01221(10) Uani 1 1 d . . .
C1 C 0.3337(2) 0.1974(3) 0.71653(19) 0.0150(8) Uani 1 1 d . . .
N1 N 0.36466(19) 0.1228(2) 0.73403(16) 0.0184(7) Uani 1 1 d . . .
C2 C 0.4049(2) 0.3672(2) 0.73768(19) 0.0149(8) Uani 1 1 d . . .
N2 N 0.47397(19) 0.3805(2) 0.77014(18) 0.0202(7) Uani 1 1 d . . .
C3 C 0.2789(2) 0.3294(3) 0.7916(2) 0.0185(8) Uani 1 1 d . . .
N3 N 0.2843(2) 0.3241(3) 0.85210(19) 0.0279(8) Uani 1 1 d . . .
C4 C 0.2859(2) 0.4903(3) 0.69504(19) 0.0154(8) Uani 1 1 d . . .
N4 N 0.2898(2) 0.5736(2) 0.70251(17) 0.0197(7) Uani 1 1 d . . .
C5 C 0.1509(3) 0.3725(3) 0.6856(2) 0.0320(10) Uani 1 1 d . . .
N5 N 0.0835(2) 0.3911(3) 0.6860(3) 0.0554(14) Uani 1 1 d . . .
C6 C 0.2073(2) 0.3947(3) 0.5749(2) 0.0244(9) Uani 1 1 d . . .
N6 N 0.1714(2) 0.4212(3) 0.5173(2) 0.0319(9) Uani 1 1 d . . .
C7 C 0.1927(2) 0.2182(3) 0.6295(2) 0.0171(8) Uani 1 1 d . . .
N7 N 0.1476(2) 0.1575(2) 0.6007(2) 0.0267(8) Uani 1 1 d . . .
C8 C 0.3420(2) 0.3042(3) 0.60283(19) 0.0162(8) Uani 1 1 d . . .
N8 N 0.3747(2) 0.2846(2) 0.55946(18) 0.0227(7) Uani 1 1 d . . .
Co Co 0.27157(3) -0.25823(3) 0.44631(2) 0.01100(12) Uani 1 1 d . . .
N101 N 0.26323(17) -0.3813(2) 0.39748(16) 0.0132(6) Uani 1 1 d . . .
C102 C 0.2118(2) -0.4037(3) 0.3314(2) 0.0166(8) Uani 1 1 d . . .
H102 H 0.1773 -0.3558 0.3043 0.020 Uiso 1 1 calc R . .
C103 C 0.2091(2) -0.4959(3) 0.3031(2) 0.0206(8) Uani 1 1 d . . .
H103 H 0.1737 -0.5092 0.2572 0.025 Uiso 1 1 calc R . .
C104 C 0.2587(3) -0.5679(3) 0.3428(2) 0.0219(9) Uani 1 1 d . . .
H104 H 0.2568 -0.6303 0.3243 0.026 Uiso 1 1 calc R . .
C105 C 0.3117(2) -0.5461(3) 0.4107(2) 0.0200(8) Uani 1 1 d . . .
H105 H 0.3459 -0.5936 0.4384 0.024 Uiso 1 1 calc R . .
C106 C 0.3129(2) -0.4520(3) 0.4370(2) 0.0156(8) Uani 1 1 d . . .
C107 C 0.3670(2) -0.4189(3) 0.5068(2) 0.0164(8) Uani 1 1 d . . .
C108 C 0.4236(2) -0.4769(3) 0.5563(2) 0.0228(9) Uani 1 1 d . . .
H108 H 0.4295 -0.5420 0.5463 0.027 Uiso 1 1 calc R . .
C109 C 0.4712(2) -0.4372(3) 0.6208(2) 0.0257(9) Uani 1 1 d . . .
H109 H 0.5086 -0.4755 0.6551 0.031 Uiso 1 1 calc R . .
C110 C 0.4627(2) -0.3409(3) 0.6336(2) 0.0226(9) Uani 1 1 d . . .
H110 H 0.4953 -0.3126 0.6762 0.027 Uiso 1 1 calc R . .
C111 C 0.4051(2) -0.2859(3) 0.58277(19) 0.0174(8) Uani 1 1 d . . .
H111 H 0.3995 -0.2205 0.5919 0.021 Uiso 1 1 calc R . .
N112 N 0.35727(18) -0.3237(2) 0.52085(16) 0.0142(6) Uani 1 1 d . . .
N201 N 0.35688(17) -0.2062(2) 0.40749(15) 0.0124(6) Uani 1 1 d . . .
C202 C 0.3932(2) -0.2517(3) 0.36266(19) 0.0154(7) Uani 1 1 d . . .
H202 H 0.3821 -0.3170 0.3525 0.019 Uiso 1 1 calc R . .
C203 C 0.4463(2) -0.2032(3) 0.33160(19) 0.0165(8) Uani 1 1 d . . .
H203 H 0.4717 -0.2362 0.3019 0.020 Uiso 1 1 calc R . .
C204 C 0.4615(2) -0.1055(3) 0.3449(2) 0.0192(8) Uani 1 1 d . . .
H204 H 0.4946 -0.0712 0.3222 0.023 Uiso 1 1 calc R . .
C205 C 0.4267(2) -0.0593(3) 0.3928(2) 0.0165(8) Uani 1 1 d . . .
H205 H 0.4372 0.0060 0.4036 0.020 Uiso 1 1 calc R . .
C206 C 0.3761(2) -0.1120(3) 0.42421(18) 0.0134(7) Uani 1 1 d . . .
C207 C 0.3392(2) -0.0737(3) 0.47839(19) 0.0149(7) Uani 1 1 d . . .
C208 C 0.3584(2) 0.0153(3) 0.5114(2) 0.0171(8) Uani 1 1 d . . .
H208 H 0.3945 0.0577 0.4978 0.020 Uiso 1 1 calc R . .
C209 C 0.3229(3) 0.0405(3) 0.5652(2) 0.0223(9) Uani 1 1 d . . .
H209 H 0.3356 0.0998 0.5886 0.027 Uiso 1 1 calc R . .
C210 C 0.2688(3) -0.0230(3) 0.5835(2) 0.0234(9) Uani 1 1 d . . .
H210 H 0.2445 -0.0069 0.6193 0.028 Uiso 1 1 calc R . .
C211 C 0.2510(3) -0.1105(3) 0.5484(2) 0.0239(9) Uani 1 1 d . . .
H211 H 0.2139 -0.1528 0.5606 0.029 Uiso 1 1 calc R . .
N212 N 0.28602(19) -0.1365(2) 0.49659(16) 0.0161(7) Uani 1 1 d . . .
N301 N 0.18095(18) -0.2998(2) 0.48323(16) 0.0126(6) Uani 1 1 d . . .
C302 C 0.1876(2) -0.3542(3) 0.54195(19) 0.0159(8) Uani 1 1 d . . .
H302 H 0.2402 -0.3771 0.5684 0.019 Uiso 1 1 calc R . .
C303 C 0.1179(2) -0.3771(3) 0.5640(2) 0.0183(8) Uani 1 1 d . . .
H303 H 0.1239 -0.4152 0.6047 0.022 Uiso 1 1 calc R . .
C304 C 0.0402(2) -0.3432(3) 0.5256(2) 0.0223(9) Uani 1 1 d . . .
H304 H -0.0068 -0.3570 0.5405 0.027 Uiso 1 1 calc R . .
C305 C 0.0322(2) -0.2884(3) 0.4647(2) 0.0230(9) Uani 1 1 d . . .
H305 H -0.0202 -0.2659 0.4374 0.028 Uiso 1 1 calc R . .
C306 C 0.1041(2) -0.2674(3) 0.4447(2) 0.0183(8) Uani 1 1 d . . .
C307 C 0.1037(2) -0.2109(3) 0.3807(2) 0.0250(9) Uani 1 1 d . . .
C308 C 0.0325(3) -0.1736(5) 0.3326(3) 0.0579(18) Uani 1 1 d . . .
H308 H -0.0200 -0.1841 0.3392 0.069 Uiso 1 1 calc R . .
C309 C 0.0394(3) -0.1200(5) 0.2741(3) 0.069(2) Uani 1 1 d . . .
H309 H -0.0081 -0.0943 0.2409 0.083 Uiso 1 1 calc R . .
C310 C 0.1181(3) -0.1060(4) 0.2667(3) 0.0372(12) Uani 1 1 d . . .
H310 H 0.1246 -0.0691 0.2287 0.045 Uiso 1 1 calc R . .
C311 C 0.1873(2) -0.1464(3) 0.3152(2) 0.0186(8) Uani 1 1 d . . .
H311 H 0.2400 -0.1374 0.3088 0.022 Uiso 1 1 calc R . .
N312 N 0.18095(18) -0.1990(2) 0.37216(16) 0.0150(6) Uani 1 1 d . . .
RbA Rb 0.19493(14) 0.2154(2) 0.45640(12) 0.0223(5) Uani 0.780(19) 1 d P . .
RbB Rb 0.1806(8) 0.253(2) 0.4434(8) 0.048(4) Uani 0.220(19) 1 d P . .
O1A O 0.1378(6) 0.0236(11) 0.4193(16) 0.074(5) Uani 0.77(6) 1 d P . .
O1B O 0.127(2) 0.042(2) 0.385(3) 0.048(9) Uani 0.23(6) 1 d P . .
O2A O 0.0614(3) 0.1663(4) 0.3227(3) 0.0386(17) Uani 0.649(9) 1 d P . .
O2B O 0.0567(5) 0.2616(7) 0.3345(5) 0.039(3) Uani 0.351(9) 1 d P . .
O3 O 0.37008(16) 0.91706(18) 0.75117(15) 0.0199(6) Uani 1 1 d D . .
H31 H 0.357(3) 0.9852(16) 0.741(2) 0.039(13) Uiso 1 1 d D . .
H32 H 0.419(2) 0.905(3) 0.736(3) 0.054(16) Uiso 1 1 d D . .
O4 O 0.24941(17) 0.7238(2) 0.19105(16) 0.0251(6) Uani 1 1 d D . .
H41 H 0.297(2) 0.681(3) 0.211(3) 0.061(17) Uiso 1 1 d D . .
H42 H 0.273(3) 0.7872(19) 0.205(3) 0.066(18) Uiso 1 1 d D . .
O5 O -0.0929(2) 0.1434(3) 0.3368(2) 0.0506(10) Uani 1 1 d D . .
H51 H -0.091(5) 0.088(4) 0.368(4) 0.13(3) Uiso 1 1 d D . .
H52 H -0.137(3) 0.184(4) 0.344(4) 0.10(2) Uiso 1 1 d D . .
O6 O 0.45653(18) 0.3028(2) 0.96216(16) 0.0271(7) Uani 1 1 d D . .
H61 H 0.407(2) 0.298(5) 0.9203(19) 0.09(2) Uiso 1 1 d D . .
H62 H 0.434(3) 0.270(4) 0.996(2) 0.059(17) Uiso 1 1 d D . .
O7A O 0.0321(5) 0.0044(5) 0.5729(6) 0.085(5) Uani 0.613(15) 1 d P . .
O7B O 0.0806(8) -0.0203(7) 0.5378(6) 0.059(5) Uani 0.387(15) 1 d P . .
O8 O 0.0597(2) 0.4748(3) 0.37600(18) 0.0421(8) Uani 1 1 d D . .
H81 H 0.094(3) 0.476(4) 0.4256(14) 0.08(2) Uiso 1 1 d D . .
H82 H 0.022(3) 0.529(3) 0.366(3) 0.07(2) 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'
Rb Rb -0.9393 2.9676 '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
C7 Mo C5 73.55(14) . . ?
C7 Mo C8 85.77(13) . . ?
C5 Mo C8 141.57(16) . . ?
C7 Mo C3 104.81(14) . . ?
C5 Mo C3 72.61(16) . . ?
C8 Mo C3 145.24(14) . . ?
C7 Mo C4 145.44(13) . . ?
C5 Mo C4 78.58(15) . . ?
C8 Mo C4 104.55(13) . . ?
C3 Mo C4 85.52(14) . . ?
C7 Mo C1 69.79(13) . . ?
C5 Mo C1 122.55(16) . . ?
C8 Mo C1 77.11(13) . . ?
C3 Mo C1 75.92(13) . . ?
C4 Mo C1 144.33(13) . . ?
C7 Mo C2 142.04(13) . . ?
C5 Mo C2 138.13(14) . . ?
C8 Mo C2 75.97(13) . . ?
C3 Mo C2 75.75(13) . . ?
C4 Mo C2 72.22(13) . . ?
C1 Mo C2 73.79(13) . . ?
C7 Mo C6 77.12(14) . . ?
C5 Mo C6 74.06(17) . . ?
C8 Mo C6 69.88(14) . . ?
C3 Mo C6 144.37(14) . . ?
C4 Mo C6 75.88(14) . . ?
C1 Mo C6 134.41(14) . . ?
C2 Mo C6 124.68(14) . . ?
N1 C1 Mo 177.9(3) . . ?
N2 C2 Mo 177.0(3) . . ?
N3 C3 Mo 177.1(3) . . ?
C3 N3 RbA 145.4(3) . 4_566 ?
C3 N3 RbB 137.5(6) . 4_566 ?
RbA N3 RbB 11.4(6) 4_566 4_566 ?
N4 C4 Mo 178.2(3) . . ?
N5 C5 Mo 177.2(4) . . ?
N6 C6 Mo 176.1(3) . . ?
N6 C6 RbB 60.2(7) . . ?
Mo C6 RbB 115.9(6) . . ?
N6 C6 RbA 70.1(3) . . ?
Mo C6 RbA 106.01(15) . . ?
RbB C6 RbA 9.9(6) . . ?
C6 N6 RbB 98.4(6) . . ?
C6 N6 RbA 89.6(3) . . ?
RbB N6 RbA 8.8(5) . . ?
N7 C7 Mo 177.7(4) . . ?
N7 C7 RbA 72.8(3) . . ?
Mo C7 RbA 105.52(13) . . ?
N7 C7 RbB 76.9(4) . . ?
Mo C7 RbB 101.2(3) . . ?
RbA C7 RbB 9.1(5) . . ?
C7 N7 RbA 87.2(3) . . ?
C7 N7 RbB 84.5(3) . . ?
RbA N7 RbB 8.9(4) . . ?
N8 C8 Mo 176.4(3) . . ?
N8 C8 RbA 71.5(2) . . ?
Mo C8 RbA 105.06(13) . . ?
N8 C8 RbB 73.3(3) . . ?
Mo C8 RbB 103.44(18) . . ?
RbA C8 RbB 9.7(5) . . ?
C8 N8 RbA 88.4(2) . . ?
C8 N8 RbB 87.4(3) . . ?
RbA N8 RbB 10.0(5) . . ?
N212 Co N112 94.24(13) . . ?
N212 Co N101 177.07(13) . . ?
N112 Co N101 83.51(13) . . ?
N212 Co N312 87.84(13) . . ?
N112 Co N312 176.42(12) . . ?
N101 Co N312 94.51(13) . . ?
N212 Co N201 83.00(12) . . ?
N112 Co N201 90.16(12) . . ?
N101 Co N201 95.10(12) . . ?
N312 Co N201 93.00(12) . . ?
N212 Co N301 93.67(12) . . ?
N112 Co N301 93.77(12) . . ?
N101 Co N301 88.37(12) . . ?
N312 Co N301 83.17(12) . . ?
N201 Co N301 175.03(12) . . ?
C102 N101 C106 118.8(3) . . ?
C102 N101 Co 127.0(2) . . ?
C106 N101 Co 114.2(2) . . ?
N101 C102 C103 121.7(4) . . ?
N101 C102 H102 119.1 . . ?
C103 C102 H102 119.1 . . ?
C104 C103 C102 119.9(4) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 118.9(4) . . ?
C103 C104 RbB 123.0(5) . 1_545 ?
C105 C104 RbB 82.1(2) . 1_545 ?
C103 C104 H104 120.5 . . ?
C105 C104 H104 120.5 . . ?
RbB C104 H104 66.4 1_545 . ?
C104 C105 C106 119.3(4) . . ?
C104 C105 RbB 76.1(3) . 1_545 ?
C106 C105 RbB 125.5(3) . 1_545 ?
C104 C105 H105 120.4 . . ?
C106 C105 H105 120.4 . . ?
RbB C105 H105 70.3 1_545 . ?
N101 C106 C105 121.3(4) . . ?
N101 C106 C107 113.9(3) . . ?
C105 C106 C107 124.8(3) . . ?
N112 C107 C108 121.0(4) . . ?
N112 C107 C106 114.3(3) . . ?
C108 C107 C106 124.7(3) . . ?
C109 C108 C107 119.3(4) . . ?
C109 C108 H108 120.3 . . ?
C107 C108 H108 120.3 . . ?
C110 C109 C108 119.2(4) . . ?
C110 C109 H109 120.4 . . ?
C108 C109 H109 120.4 . . ?
C109 C110 C111 119.4(4) . . ?
C109 C110 H110 120.3 . . ?
C111 C110 H110 120.3 . . ?
N112 C111 C110 122.2(4) . . ?
N112 C111 H111 118.9 . . ?
C110 C111 H111 118.9 . . ?
C111 N112 C107 118.8(3) . . ?
C111 N112 Co 127.2(3) . . ?
C107 N112 Co 114.0(2) . . ?
C202 N201 C206 118.8(3) . . ?
C202 N201 Co 126.8(2) . . ?
C206 N201 Co 114.3(2) . . ?
N201 C202 C203 121.5(3) . . ?
N201 C202 H202 119.3 . . ?
C203 C202 H202 119.3 . . ?
C202 C203 C204 119.8(3) . . ?
C202 C203 H203 120.1 . . ?
C204 C203 H203 120.1 . . ?
C203 C204 C205 118.9(3) . . ?
C203 C204 H204 120.6 . . ?
C205 C204 H204 120.6 . . ?
C206 C205 C204 118.9(3) . . ?
C206 C205 H205 120.5 . . ?
C204 C205 H205 120.5 . . ?
N201 C206 C205 122.0(3) . . ?
N201 C206 C207 113.6(3) . . ?
C205 C206 C207 124.4(3) . . ?
N212 C207 C208 121.8(3) . . ?
N212 C207 C206 113.6(3) . . ?
C208 C207 C206 124.6(3) . . ?
C207 C208 C209 118.8(3) . . ?
C207 C208 H208 120.6 . . ?
C209 C208 H208 120.6 . . ?
C210 C209 C208 119.5(4) . . ?
C210 C209 RbA 105.6(3) . . ?
C208 C209 RbA 92.1(2) . . ?
C210 C209 H209 120.3 . . ?
C208 C209 H209 120.3 . . ?
RbA C209 H209 72.4 . . ?
C211 C210 C209 119.4(3) . . ?
C211 C210 H210 120.3 . . ?
C209 C210 H210 120.3 . . ?
N212 C211 C210 121.7(3) . . ?
N212 C211 H211 119.1 . . ?
C210 C211 H211 119.1 . . ?
C211 N212 C207 118.8(3) . . ?
C211 N212 Co 126.4(3) . . ?
C207 N212 Co 114.7(2) . . ?
C302 N301 C306 118.8(3) . . ?
C302 N301 Co 127.1(2) . . ?
C306 N301 Co 114.1(2) . . ?
N301 C302 C303 121.7(3) . . ?
N301 C302 H302 119.2 . . ?
C303 C302 H302 119.2 . . ?
C304 C303 C302 119.5(3) . . ?
C304 C303 H303 120.2 . . ?
C302 C303 H303 120.2 . . ?
C303 C304 C305 119.4(3) . . ?
C303 C304 H304 120.3 . . ?
C305 C304 H304 120.3 . . ?
C304 C305 C306 118.8(4) . . ?
C304 C305 H305 120.6 . . ?
C306 C305 H305 120.6 . . ?
N301 C306 C305 121.7(3) . . ?
N301 C306 C307 114.3(3) . . ?
C305 C306 C307 124.0(3) . . ?
N312 C307 C308 122.1(4) . . ?
N312 C307 C306 113.7(3) . . ?
C308 C307 C306 124.2(4) . . ?
C307 C308 C309 119.5(4) . . ?
C307 C308 H308 120.3 . . ?
C309 C308 H308 120.3 . . ?
C310 C309 C308 118.3(4) . . ?
C310 C309 H309 120.9 . . ?
C308 C309 H309 120.9 . . ?
C311 C310 C309 120.1(4) . . ?
C311 C310 H310 119.9 . . ?
C309 C310 H310 119.9 . . ?
N312 C311 C310 121.9(3) . . ?
N312 C311 H311 119.1 . . ?
C310 C311 H311 119.1 . . ?
C307 N312 C311 118.1(3) . . ?
C307 N312 Co 114.6(2) . . ?
C311 N312 Co 127.2(2) . . ?
RbB RbA O1A 130.2(8) . . ?
RbB RbA O1B 118.6(14) . . ?
O1A RbA O1B 13.9(6) . . ?
RbB RbA O2B 47.8(6) . . ?
O1A RbA O2B 82.5(5) . . ?
O1B RbA O2B 70.9(12) . . ?
RbB RbA N3 95.2(5) . 4_565 ?
O1A RbA N3 81.3(5) . 4_565 ?
O1B RbA N3 73.2(6) . 4_565 ?
O2B RbA N3 85.1(2) . 4_565 ?
RbB RbA O2A 74.1(6) . . ?
O1A RbA O2A 56.9(6) . . ?
O1B RbA O2A 44.5(12) . . ?
O2B RbA O2A 26.7(2) . . ?
N3 RbA O2A 75.44(12) 4_565 . ?
RbB RbA N6 45.1(5) . . ?
O1A RbA N6 150.4(3) . . ?
O1B RbA N6 150.7(7) . . ?
O2B RbA N6 87.2(2) . . ?
N3 RbA N6 125.44(13) 4_565 . ?
O2A RbA N6 113.20(17) . . ?
RbB RbA N8 100.7(6) . . ?
O1A RbA N8 128.1(4) . . ?
O1B RbA N8 136.1(10) . . ?
O2B RbA N8 145.8(2) . . ?
N3 RbA N8 85.24(10) 4_565 . ?
O2A RbA N8 159.27(12) . . ?
N6 RbA N8 72.13(9) . . ?
RbB RbA N7 114.5(5) . . ?
O1A RbA N7 80.8(6) . . ?
O1B RbA N7 93.0(10) . . ?
O2B RbA N7 115.8(2) . . ?
N3 RbA N7 150.26(17) 4_565 . ?
O2A RbA N7 113.23(12) . . ?
N6 RbA N7 78.86(10) . . ?
N8 RbA N7 87.31(10) . . ?
RbB RbA C6 65.3(5) . . ?
O1A RbA C6 144.5(6) . . ?
O1B RbA C6 153.9(6) . . ?
O2B RbA C6 106.1(2) . . ?
N3 RbA C6 132.94(12) 4_565 . ?
O2A RbA C6 130.75(17) . . ?
N6 RbA C6 20.29(9) . . ?
N8 RbA C6 59.64(9) . . ?
N7 RbA C6 64.28(10) . . ?
RbB RbA C7 107.0(5) . . ?
O1A RbA C7 99.4(7) . . ?
O1B RbA C7 112.2(10) . . ?
O2B RbA C7 125.7(2) . . ?
N3 RbA C7 149.16(15) 4_565 . ?
O2A RbA C7 130.72(12) . . ?
N6 RbA C7 64.85(10) . . ?
N8 RbA C7 69.98(9) . . ?
N7 RbA C7 19.94(9) . . ?
C6 RbA C7 47.29(10) . . ?
RbB RbA C8 98.0(6) . . ?
O1A RbA C8 131.0(6) . . ?
O1B RbA C8 143.4(12) . . ?
O2B RbA C8 145.5(2) . . ?
N3 RbA C8 105.30(11) 4_565 . ?
O2A RbA C8 172.06(19) . . ?
N6 RbA C8 59.74(9) . . ?
N8 RbA C8 20.07(8) . . ?
N7 RbA C8 70.15(9) . . ?
C6 RbA C8 43.25(9) . . ?
C7 RbA C8 51.41(9) . . ?
RbA RbB O2B 122.0(11) . . ?
RbA RbB N6 126.1(7) . . ?
O2B RbB N6 104.2(11) . . ?
RbA RbB O2A 94.3(11) . . ?
O2B RbB O2A 28.1(2) . . ?
N6 RbB O2A 130.6(10) . . ?
RbA RbB N3 73.4(8) . 4_565 ?
O2B RbB N3 89.4(3) . 4_565 ?
N6 RbB N3 137.3(6) . 4_565 ?
O2A RbB N3 75.3(2) . 4_565 ?
RbA RbB C6 104.8(7) . . ?
O2B RbB C6 123.1(11) . . ?
N6 RbB C6 21.42(11) . . ?
O2A RbB C6 145.9(7) . . ?
N3 RbB C6 137.03(19) 4_565 . ?
RbA RbB O1B 51.9(14) . . ?
O2B RbB O1B 70.2(12) . . ?
N6 RbB O1B 155.6(5) . . ?
O2A RbB O1B 42.4(12) . . ?
N3 RbB O1B 67.2(7) 4_565 . ?
C6 RbB O1B 145.4(12) . . ?
RbA RbB O1A 41.7(9) . . ?
O2B RbB O1A 80.3(6) . . ?
N6 RbB O1A 148.4(7) . . ?
O2A RbB O1A 53.3(6) . . ?
N3 RbB O1A 73.1(7) 4_565 . ?
C6 RbB O1A 134.0(9) . . ?
O1B RbB O1A 12.2(6) . . ?
RbA RbB N8 69.3(6) . . ?
O2B RbB N8 162.3(9) . . ?
N6 RbB N8 74.49(16) . . ?
O2A RbB N8 154.1(8) . . ?
N3 RbB N8 80.7(3) 4_565 . ?
C6 RbB N8 59.95(12) . . ?
O1B RbB N8 118.2(14) . . ?
O1A RbB N8 110.3(10) . . ?
RbA RbB C8 72.3(6) . . ?
O2B RbB C8 165.0(12) . . ?
N6 RbB C8 61.16(13) . . ?
O2A RbB C8 166.6(13) . . ?
N3 RbB C8 99.8(4) 4_565 . ?
C6 RbB C8 43.27(12) . . ?
O1B RbB C8 124.2(15) . . ?
O1A RbB C8 113.5(11) . . ?
N8 RbB C8 19.27(10) . . ?
RbA RbB N7 56.6(7) . . ?
O2B RbB N7 117.1(3) . . ?
N6 RbB N7 79.36(16) . . ?
O2A RbB N7 108.0(5) . . ?
N3 RbB N7 130.0(11) 4_565 . ?
C6 RbB N7 63.07(19) . . ?
O1B RbB N7 82.3(12) . . ?
O1A RbB N7 71.1(8) . . ?
N8 RbB N7 80.3(4) . . ?
C8 RbB N7 65.4(3) . . ?
RbA RbB C7 63.9(7) . . ?
O2B RbB C7 130.5(3) . . ?
N6 RbB C7 65.37(15) . . ?
O2A RbB C7 126.2(5) . . ?
N3 RbB C7 132.4(10) 4_565 . ?
C6 RbB C7 46.57(15) . . ?
O1B RbB C7 99.5(13) . . ?
O1A RbB C7 87.6(9) . . ?
N8 RbB C7 65.6(3) . . ?
C8 RbB C7 48.7(2) . . ?
N7 RbB C7 18.61(12) . . ?
O1B O1A RbA 83(3) . . ?
O1B O1A RbB 77(3) . . ?
RbA O1A RbB 8.1(3) . . ?
O1A O1B RbA 83(3) . . ?
O1A O1B RbB 91(3) . . ?
RbA O1B RbB 9.5(4) . . ?
O2B O2A RbB 60.5(8) . . ?
O2B O2A RbA 72.0(4) . . ?
RbB O2A RbA 11.6(6) . . ?
O2A O2B RbB 91.4(9) . . ?
O2A O2B RbA 81.3(5) . . ?
RbB O2B RbA 10.3(7) . . ?
H31 O3 H32 106(3) . . ?
H41 O4 H42 103(3) . . ?
H51 O5 H52 103(4) . . ?
H61 O6 H62 98(3) . . ?
H81 O8 H82 110(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 C7 2.153(4) . ?
Mo C5 2.158(4) . ?
Mo C8 2.159(4) . ?
Mo C3 2.159(4) . ?
Mo C4 2.161(4) . ?
Mo C1 2.166(4) . ?
Mo C2 2.172(4) . ?
Mo C6 2.174(4) . ?
C1 N1 1.156(5) . ?
C2 N2 1.150(5) . ?
C3 N3 1.156(5) . ?
N3 RbA 2.900(3) 4_566 ?
N3 RbB 3.013(12) 4_566 ?
C4 N4 1.159(5) . ?
C5 N5 1.153(5) . ?
C6 N6 1.161(5) . ?
C6 RbB 3.145(12) . ?
C6 RbA 3.347(4) . ?
N6 RbB 2.76(2) . ?
N6 RbA 3.147(5) . ?
C7 N7 1.154(5) . ?
C7 RbA 3.378(4) . ?
C7 RbB 3.598(16) . ?
N7 RbA 3.232(4) . ?
N7 RbB 3.52(2) . ?
C8 N8 1.163(5) . ?
C8 RbA 3.388(4) . ?
C8 RbB 3.521(11) . ?
N8 RbA 3.214(4) . ?
N8 RbB 3.376(12) . ?
Co N212 1.924(3) . ?
Co N112 1.931(3) . ?
Co N101 1.932(3) . ?
Co N312 1.932(3) . ?
Co N201 1.933(3) . ?
Co N301 1.939(3) . ?
N101 C102 1.352(5) . ?
N101 C106 1.361(5) . ?
C102 C103 1.383(5) . ?
C102 H102 0.9300 . ?
C103 C104 1.374(6) . ?
C103 H103 0.9300 . ?
C104 C105 1.387(6) . ?
C104 RbB 3.62(2) 1_545 ?
C104 H104 0.9300 . ?
C105 C106 1.394(5) . ?
C105 RbB 3.70(2) 1_545 ?
C105 H105 0.9300 . ?
C106 C107 1.462(5) . ?
C107 N112 1.362(5) . ?
C107 C108 1.385(5) . ?
C108 C109 1.384(6) . ?
C108 H108 0.9300 . ?
C109 C110 1.368(6) . ?
C109 H109 0.9300 . ?
C110 C111 1.382(5) . ?
C110 H110 0.9300 . ?
C111 N112 1.338(5) . ?
C111 H111 0.9300 . ?
N201 C202 1.353(4) . ?
N201 C206 1.356(5) . ?
C202 C203 1.382(5) . ?
C202 H202 0.9300 . ?
C203 C204 1.384(5) . ?
C203 H203 0.9300 . ?
C204 C205 1.390(5) . ?
C204 H204 0.9300 . ?
C205 C206 1.384(5) . ?
C205 H205 0.9300 . ?
C206 C207 1.467(5) . ?
C207 N212 1.359(4) . ?
C207 C208 1.379(5) . ?
C208 C209 1.390(5) . ?
C208 H208 0.9300 . ?
C209 C210 1.377(6) . ?
C209 RbA 3.489(6) . ?
C209 H209 0.9300 . ?
C210 C211 1.376(6) . ?
C210 H210 0.9300 . ?
C211 N212 1.353(4) . ?
C211 H211 0.9300 . ?
N301 C302 1.344(5) . ?
N301 C306 1.353(5) . ?
C302 C303 1.387(5) . ?
C302 H302 0.9300 . ?
C303 C304 1.371(5) . ?
C303 H303 0.9300 . ?
C304 C305 1.378(5) . ?
C304 H304 0.9300 . ?
C305 C306 1.393(5) . ?
C305 H305 0.9300 . ?
C306 C307 1.468(5) . ?
C307 N312 1.354(5) . ?
C307 C308 1.374(6) . ?
C308 C309 1.390(6) . ?
C308 H308 0.9300 . ?
C309 C310 1.374(6) . ?
C309 H309 0.9300 . ?
C310 C311 1.372(6) . ?
C310 H310 0.9300 . ?
C311 N312 1.355(5) . ?
C311 H311 0.9300 . ?
RbA RbB 0.60(3) . ?
RbA O1A 2.834(11) . ?
RbA O1B 2.84(3) . ?
RbA O2B 2.844(9) . ?
RbA N3 2.900(3) 4_565 ?
RbA O2A 2.957(5) . ?
RbB O2B 2.48(2) . ?
RbB O2A 2.851(7) . ?
RbB N3 3.013(11) 4_565 ?
RbB O1B 3.17(3) . ?
RbB O1A 3.25(3) . ?
O1A O1B 0.69(3) . ?
O2A O2B 1.343(11) . ?
O3 H31 0.974(19) . ?
O3 H32 0.961(19) . ?
O4 H41 0.970(19) . ?
O4 H42 0.966(19) . ?
O5 H51 0.98(2) . ?
O5 H52 0.97(2) . ?
O6 H61 0.97(2) . ?
O6 H62 0.959(19) . ?
O7A O7B 1.249(13) . ?
O8 H81 0.96(2) . ?
O8 H82 0.963(19) . ?
