#------------------------------------------------------------------------------
#$Date: 2016-12-14 14:05:40 +0200 (Wed, 14 Dec 2016) $
#$Revision: 189124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/39/2203952.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2203952
loop_
_publ_author_name
'Gustavo Liendo'
'Alexander Briceño'
'Teresa González'
'Reinaldo Atencio'
_publ_section_title
;Bis[bis(2,2'-bipyridine-κ²N,N')(nitrato-κ²O,O')cobalt(II)]
 molybdate heptahydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1028
_journal_page_last               m1031
_journal_paper_doi               10.1107/S1600536804015417
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Co (N O3) (C10 H8 N2)2]2 [Mo O4], 7H2 O'
_chemical_formula_moiety         '2C20 H16 Co N5 O3 +, Mo O4 2-, 7H2 O'
_chemical_formula_sum            'C40 H46 Co2 Mo N10 O17'
_chemical_formula_weight         1152.67
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.328(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.996(3)
_cell_length_b                   19.569(4)
_cell_length_c                   16.659(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.470
_cell_measurement_theta_min      20.640
_cell_volume                     2262.1(11)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular
Structure Corporation, 1993)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1999)
;
_computing_molecular_graphics
;
SHELXTL-NT and DIAMOND (Brandenburg, 1996-2001)
;
_computing_publication_material  SHELXTL-NT
_computing_structure_refinement  SHELXTL-NT
_computing_structure_solution    'SHELXTL-NT (Bruker, 1998)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4482
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.478
_refine_ls_abs_structure_details 'Flack (1983), 354 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         4117
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0379
_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)+(0.0488P)²+0.9871P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                3579
_reflns_number_total             4117
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su6119.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2262.3(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2203952
_cod_database_fobs_code          2203952
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mo1 0.82608(9) 0.71118(4) 0.11957(4) 0.03478(18) Uani d . 1 Mo 0
Co1 0.39150(13) 0.77138(4) 0.66764(5) 0.0232(2) Uani d . 1 Co 0
Co2 0.11778(13) 0.96856(5) 0.30879(5) 0.0234(2) Uani d . 1 Co 0
O1W 0.5671(12) 1.0037(4) 0.8541(5) 0.085(2) Uani d . 1 O 2
O2W 0.9823(10) 0.5111(3) 0.1132(4) 0.0619(18) Uani d . 1 O 2
O3W 0.4392(11) 0.1060(4) 0.7272(4) 0.075(2) Uani d . 1 O 2
O4W 0.8465(10) 0.0967(4) 0.7178(4) 0.0693(19) Uani d . 1 O 2
O5W 0.3022(9) 0.9124(3) 0.9161(4) 0.0580(17) Uani d . 1 O 2
O6W -0.7090(9) 0.8233(3) 0.0491(4) 0.0502(16) Uani d . 1 O 2
O7W 0.3161(10) 0.6196(3) 0.0557(4) 0.0612(18) Uani d . 1 O 2
O1A 0.5751(7) 0.7942(2) 0.5984(3) 0.0283(11) Uani d U 1 O 0
O2A 0.5579(7) 0.6965(2) 0.6580(3) 0.0289(12) Uani d U 1 O 0
O3A 0.7765(7) 0.7100(3) 0.5696(3) 0.0423(12) Uani d U 1 O 0
O1B -0.0453(7) 1.0432(2) 0.3236(3) 0.0274(10) Uani d U 1 O 0
O2B -0.0679(7) 0.9429(3) 0.3766(3) 0.0298(12) Uani d U 1 O 0
O3B -0.2638(7) 1.0269(3) 0.4111(3) 0.0408(13) Uani d U 1 O 0
O1 0.8526(9) 0.6905(4) 0.2230(3) 0.065(2) Uani d . 1 O 0
O2 0.5795(8) 0.7259(3) 0.0845(3) 0.0520(16) Uani d . 1 O 0
O3 0.9145(10) 0.6431(3) 0.0654(4) 0.0554(17) Uani d . 1 O 0
O4 0.9596(8) 0.7839(3) 0.1028(4) 0.0532(17) Uani d . 1 O 0
N1A 0.2256(8) 0.7448(3) 0.5713(3) 0.0272(14) Uani d . 1 N 0
N2A 0.2405(8) 0.8544(3) 0.6562(3) 0.0263(13) Uani d . 1 N 0
N3A 0.5599(8) 0.8006(3) 0.7619(3) 0.0261(13) Uani d . 1 N 0
N4A 0.2434(8) 0.7330(3) 0.7474(3) 0.0274(13) Uani d . 1 N 0
N5A 0.6473(10) 0.7319(3) 0.6060(4) 0.0422(15) Uani d U 1 N 0
N1B -0.0510(8) 0.9453(3) 0.2129(4) 0.0296(14) Uani d . 1 N 0
N2B 0.2662(8) 1.0114(3) 0.2323(3) 0.0267(13) Uani d . 1 N 0
N3B 0.2843(8) 0.9912(3) 0.4065(3) 0.0249(13) Uani d . 1 N 0
N4B 0.2664(8) 0.8844(3) 0.3160(3) 0.0264(13) Uani d . 1 N 0
N5B -0.1365(9) 1.0068(4) 0.3727(4) 0.0411(15) Uani d U 1 N 0
C1A 0.2266(10) 0.6841(4) 0.5343(4) 0.0297(16) Uani d . 1 C 0
H1AA 0.2912 0.6474 0.5610 0.036 Uiso calc R 1 H 0
C1B -0.2158(10) 0.9094(4) 0.2106(5) 0.0326(17) Uani d . 1 C 0
H1BA -0.2452 0.8883 0.2576 0.039 Uiso calc R 1 H 0
C2B -0.3408(12) 0.9031(5) 0.1409(5) 0.046(2) Uani d . 1 C 0
H2BA -0.4544 0.8784 0.1405 0.055 Uiso calc R 1 H 0
C2A 0.1320(11) 0.6753(4) 0.4562(5) 0.0383(19) Uani d . 1 C 0
H2AA 0.1360 0.6332 0.4308 0.046 Uiso calc R 1 H 0
C3A 0.0345(10) 0.7276(4) 0.4173(4) 0.037(2) Uani d . 1 C 0
H3AA -0.0271 0.7220 0.3648 0.045 Uiso calc R 1 H 0
C3B -0.2959(13) 0.9340(5) 0.0710(5) 0.049(2) Uani d . 1 C 0
H3BA -0.3819 0.9317 0.0237 0.059 Uiso calc R 1 H 0
C4B -0.1266(11) 0.9677(5) 0.0716(4) 0.0406(18) Uani d . 1 C 0
H4BA -0.0921 0.9863 0.0241 0.049 Uiso calc R 1 H 0
C4A 0.0272(10) 0.7905(4) 0.4570(4) 0.0309(17) Uani d . 1 C 0
H4AA -0.0386 0.8273 0.4312 0.037 Uiso calc R 1 H 0
C5A 0.1197(9) 0.7973(3) 0.5355(4) 0.0239(15) Uani d . 1 C 0
C5B -0.0050(10) 0.9743(4) 0.1439(4) 0.0289(15) Uani d . 1 C 0
C6A 0.1196(10) 0.8582(4) 0.5851(4) 0.0265(15) Uani d . 1 C 0
C6B 0.1804(10) 1.0098(4) 0.1547(4) 0.0288(16) Uani d . 1 C 0
C7A 0.0022(11) 0.9153(4) 0.5659(5) 0.0360(18) Uani d . 1 C 0
H7AA -0.0783 0.9178 0.5170 0.043 Uiso calc R 1 H 0
C7B 0.2657(12) 1.0419(4) 0.0933(4) 0.0359(18) Uani d . 1 C 0
H7BA 0.2045 1.0416 0.0404 0.043 Uiso calc R 1 H 0
C8A 0.0093(11) 0.9677(5) 0.6215(5) 0.0392(19) Uani d . 1 C 0
H8AA -0.0689 1.0058 0.6103 0.047 Uiso calc R 1 H 0
C8B 0.4387(12) 1.0735(4) 0.1116(5) 0.0389(19) Uani d . 1 C 0
H8BA 0.4965 1.0949 0.0710 0.047 Uiso calc R 1 H 0
C9A 0.1298(12) 0.9646(4) 0.6931(5) 0.0431(19) Uani d . 1 C 0
H9AA 0.1359 1.0004 0.7301 0.052 Uiso calc R 1 H 0
C9B 0.5278(12) 1.0738(4) 0.1897(5) 0.0390(19) Uani d . 1 C 0
H9BA 0.6479 1.0943 0.2023 0.047 Uiso calc R 1 H 0
C10B 0.4378(10) 1.0434(4) 0.2499(5) 0.0321(17) Uani d . 1 C 0
H10A 0.4962 1.0450 0.3032 0.039 Uiso calc R 1 H 0
C10A 0.2440(11) 0.9058(4) 0.7089(5) 0.0365(18) Uani d . 1 C 0
H10B 0.3244 0.9027 0.7577 0.044 Uiso calc R 1 H 0
C11B 0.2831(11) 1.0500(4) 0.4471(4) 0.0345(17) Uani d . 1 C 0
H11A 0.2150 1.0870 0.4229 0.041 Uiso calc R 1 H 0
C11A 0.7222(10) 0.8365(4) 0.7605(5) 0.0346(18) Uani d . 1 C 0
H11B 0.7545 0.8527 0.7115 0.042 Uiso calc R 1 H 0
C12B 0.3796(11) 1.0573(4) 0.5235(5) 0.0373(18) Uani d . 1 C 0
H12A 0.3776 1.0988 0.5505 0.045 Uiso calc R 1 H 0
C12A 0.8430(11) 0.8496(4) 0.8318(5) 0.0399(19) Uani d . 1 C 0
H12B 0.9545 0.8753 0.8305 0.048 Uiso calc R 1 H 0
C13A 0.7970(12) 0.8246(5) 0.9045(5) 0.044(2) Uani d . 1 C 0
H13A 0.8777 0.8327 0.9524 0.053 Uiso calc R 1 H 0
C13B 0.4808(11) 1.0020(4) 0.5606(4) 0.0362(18) Uani d . 1 C 0
H13B 0.5430 1.0055 0.6132 0.043 Uiso calc R 1 H 0
C14A 0.6311(11) 0.7877(4) 0.9050(5) 0.0363(19) Uani d . 1 C 0
H14A 0.5989 0.7697 0.9532 0.044 Uiso calc R 1 H 0
C14B 0.4865(11) 0.9426(4) 0.5179(4) 0.0330(18) Uani d . 1 C 0
H14B 0.5537 0.9051 0.5414 0.040 Uiso calc R 1 H 0
C15B 0.3919(10) 0.9381(4) 0.4395(4) 0.0280(16) Uani d . 1 C 0
C15A 0.5109(9) 0.7774(4) 0.8327(4) 0.0263(15) Uani d . 1 C 0
C16A 0.3251(10) 0.7409(4) 0.8252(4) 0.0262(15) Uani d . 1 C 0
C16B 0.3894(10) 0.8791(4) 0.3859(4) 0.0271(15) Uani d . 1 C 0
C17B 0.5037(11) 0.8211(4) 0.4011(5) 0.0352(18) Uani d . 1 C 0
H17A 0.5855 0.8171 0.4495 0.042 Uiso calc R 1 H 0
C17A 0.2403(10) 0.7175(4) 0.8883(4) 0.0336(17) Uani d . 1 C 0
H17B 0.2990 0.7237 0.9411 0.040 Uiso calc R 1 H 0
C18B 0.4953(12) 0.7704(4) 0.3450(5) 0.044(2) Uani d . 1 C 0
H18A 0.5726 0.7318 0.3545 0.053 Uiso calc R 1 H 0
C18A 0.0613(12) 0.6834(4) 0.8730(5) 0.0379(19) Uani d . 1 C 0
H18B 0.0008 0.6666 0.9155 0.046 Uiso calc R 1 H 0
C19A -0.0211(11) 0.6757(4) 0.7952(5) 0.0370(18) Uani d . 1 C 0
H19A -0.1391 0.6535 0.7837 0.044 Uiso calc R 1 H 0
C19B 0.3714(13) 0.7764(5) 0.2739(5) 0.049(2) Uani d . 1 C 0
H19B 0.3649 0.7422 0.2349 0.059 Uiso calc R 1 H 0
C20A 0.0734(10) 0.7013(4) 0.7325(4) 0.0310(17) Uani d . 1 C 0
H20A 0.0166 0.6962 0.6792 0.037 Uiso calc R 1 H 0
C20B 0.2575(10) 0.8339(4) 0.2616(4) 0.0328(17) Uani d . 1 C 0
H20B 0.1722 0.8376 0.2142 0.039 Uiso calc R 1 H 0
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'
Co Co 0.3494 0.9721 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O4 Mo1 O1 110.7(3) y
O4 Mo1 O3 107.7(3) y
O1 Mo1 O3 109.1(3) y
O4 Mo1 O2 109.5(3) y
O1 Mo1 O2 109.7(3) y
O3 Mo1 O2 110.1(3) y
O1A Co1 O2A 70.0(2) y
O1A Co1 N3A 92.0(2) y
O2A Co1 N3A 88.9(2) y
O1A Co1 N1A 86.5(2) y
O2A Co1 N1A 91.8(2) y
N3A Co1 N1A 178.1(3) y
O1A Co1 N2A 98.4(2) y
O2A Co1 N2A 167.7(2) y
N3A Co1 N2A 95.8(2) y
N1A Co1 N2A 83.2(2) y
O1A Co1 N4A 167.6(2) y
O2A Co1 N4A 98.4(2) y
N3A Co1 N4A 83.2(2) y
N1A Co1 N4A 98.5(2) y
N2A Co1 N4A 93.5(2) y
O1A Co1 N5A 34.9(2) ?
O2A Co1 N5A 35.1(2) ?
N3A Co1 N5A 91.9(2) y
N1A Co1 N5A 87.6(2) y
N2A Co1 N5A 133.0(2) y
N4A Co1 N5A 133.5(2) y
O1B Co2 O2B 69.9(2) y
O1B Co2 N1B 88.5(2) y
O2B Co2 N1B 92.1(2) y
O1B Co2 N3B 91.3(2) y
O2B Co2 N3B 86.8(2) y
N1B Co2 N3B 178.9(3) y
O1B Co2 N2B 97.8(2) y
O2B Co2 N2B 166.9(2) y
N1B Co2 N2B 83.1(2) y
N3B Co2 N2B 98.0(2) y
O1B Co2 N4B 167.1(2) y
O2B Co2 N4B 98.1(2) y
N1B Co2 N4B 96.8(3) y
N3B Co2 N4B 83.2(2) y
N2B Co2 N4B 94.6(2) y
O1B Co2 N5B 34.5(2) ?
O2B Co2 N5B 35.4(2) ?
N1B Co2 N5B 91.8(3) y
N3B Co2 N5B 87.4(2) y
N2B Co2 N5B 132.3(3) y
N4B Co2 N5B 133.1(2) y
N5A O1A Co1 90.2(4) ?
N5A O2A Co1 89.8(4) ?
N5B O1B Co2 90.7(4) ?
N5B O2B Co2 89.5(4) ?
C1A N1A C5A 120.2(6) ?
C1A N1A Co1 125.8(5) ?
C5A N1A Co1 113.4(5) ?
C10A N2A C6A 119.2(6) ?
C10A N2A Co1 127.2(5) ?
C6A N2A Co1 113.6(5) ?
C11A N3A C15A 120.2(6) ?
C11A N3A Co1 125.0(5) ?
C15A N3A Co1 114.6(5) ?
C20A N4A C16A 119.2(6) ?
C20A N4A Co1 126.4(5) ?
C16A N4A Co1 114.4(5) ?
O3A N5A O1A 124.8(7) ?
O3A N5A O2A 125.3(7) ?
O1A N5A O2A 109.9(6) ?
O3A N5A Co1 176.5(5) ?
O1A N5A Co1 54.9(3) ?
O2A N5A Co1 55.1(3) ?
C1B N1B C5B 119.3(6) ?
C1B N1B Co2 125.6(5) ?
C5B N1B Co2 114.8(5) ?
C10B N2B C6B 119.3(6) ?
C10B N2B Co2 126.5(5) ?
C6B N2B Co2 114.2(5) ?
C11B N3B C15B 119.6(6) ?
C11B N3B Co2 125.7(5) ?
C15B N3B Co2 114.2(5) ?
C20B N4B C16B 119.5(6) ?
C20B N4B Co2 127.3(5) ?
C16B N4B Co2 113.1(5) ?
O3B N5B O1B 126.5(7) ?
O3B N5B O2B 123.7(7) ?
O1B N5B O2B 109.8(6) ?
O3B N5B Co2 176.0(5) ?
O1B N5B Co2 54.8(3) ?
O2B N5B Co2 55.1(3) ?
N1A C1A C2A 120.6(7) ?
N1A C1A H1AA 119.7 ?
C2A C1A H1AA 119.7 ?
N1B C1B C2B 121.6(8) ?
N1B C1B H1BA 119.2 ?
C2B C1B H1BA 119.2 ?
C1B C2B C3B 119.1(8) ?
C1B C2B H2BA 120.4 ?
C3B C2B H2BA 120.4 ?
C3A C2A C1A 120.4(7) ?
C3A C2A H2AA 119.8 ?
C1A C2A H2AA 119.8 ?
C2A C3A C4A 119.0(7) ?
C2A C3A H3AA 120.5 ?
C4A C3A H3AA 120.5 ?
C4B C3B C2B 119.9(8) ?
C4B C3B H3BA 120.0 ?
C2B C3B H3BA 120.0 ?
C3B C4B C5B 119.3(7) ?
C3B C4B H4BA 120.4 ?
C5B C4B H4BA 120.4 ?
C5A C4A C3A 119.2(7) ?
C5A C4A H4AA 120.4 ?
C3A C4A H4AA 120.4 ?
N1A C5A C4A 120.2(7) ?
N1A C5A C6A 114.3(6) ?
C4A C5A C6A 125.4(6) ?
N1B C5B C4B 120.7(7) ?
N1B C5B C6B 113.3(6) ?
C4B C5B C6B 125.9(7) ?
N2A C6A C7A 121.4(7) ?
N2A C6A C5A 113.8(6) ?
C7A C6A C5A 124.7(6) ?
N2B C6B C7B 120.7(7) ?
N2B C6B C5B 114.0(6) ?
C7B C6B C5B 125.3(6) ?
C8A C7A C6A 118.1(7) ?
C8A C7A H7AA 121.0 ?
C6A C7A H7AA 121.0 ?
C8B C7B C6B 119.5(7) ?
C8B C7B H7BA 120.3 ?
C6B C7B H7BA 120.3 ?
C9A C8A C7A 121.1(8) ?
C9A C8A H8AA 119.4 ?
C7A C8A H8AA 119.4 ?
C7B C8B C9B 119.9(7) ?
C7B C8B H8BA 120.0 ?
C9B C8B H8BA 120.0 ?
C8A C9A C10A 118.1(8) ?
C8A C9A H9AA 121.0 ?
C10A C9A H9AA 121.0 ?
C8B C9B C10B 119.5(7) ?
C8B C9B H9BA 120.3 ?
C10B C9B H9BA 120.3 ?
N2B C10B C9B 121.1(7) ?
N2B C10B H10A 119.5 ?
C9B C10B H10A 119.5 ?
N2A C10A C9A 122.1(7) ?
N2A C10A H10B 118.9 ?
C9A C10A H10B 118.9 ?
N3B C11B C12B 121.7(7) ?
N3B C11B H11A 119.2 ?
C12B C11B H11A 119.2 ?
N3A C11A C12A 120.5(7) ?
N3A C11A H11B 119.8 ?
C12A C11A H11B 119.8 ?
C11B C12B C13B 119.6(7) ?
C11B C12B H12A 120.2 ?
C13B C12B H12A 120.2 ?
C13A C12A C11A 119.9(8) ?
C13A C12A H12B 120.1 ?
C11A C12A H12B 120.1 ?
C14A C13A C12A 119.0(7) ?
C14A C13A H13A 120.5 ?
C12A C13A H13A 120.5 ?
C14B C13B C12B 118.5(7) ?
C14B C13B H13B 120.7 ?
C12B C13B H13B 120.7 ?
C13A C14A C15A 119.4(7) ?
C13A C14A H14A 120.3 ?
C15A C14A H14A 120.3 ?
C13B C14B C15B 120.1(7) ?
C13B C14B H14B 120.0 ?
C15B C14B H14B 120.0 ?
N3B C15B C14B 120.3(7) ?
N3B C15B C16B 113.3(6) ?
C14B C15B C16B 126.3(7) ?
N3A C15A C14A 121.0(7) ?
N3A C15A C16A 114.1(6) ?
C14A C15A C16A 124.9(7) ?
C17A C16A N4A 122.0(7) ?
C17A C16A C15A 124.7(6) ?
N4A C16A C15A 113.3(6) ?
N4B C16B C17B 120.2(7) ?
N4B C16B C15B 114.8(6) ?
C17B C16B C15B 124.9(7) ?
C18B C17B C16B 119.8(7) ?
C18B C17B H17A 120.1 ?
C16B C17B H17A 120.1 ?
C16A C17A C18A 119.2(7) ?
C16A C17A H17B 120.4 ?
C18A C17A H17B 120.4 ?
C17B C18B C19B 119.7(8) ?
C17B C18B H18A 120.2 ?
C19B C18B H18A 120.2 ?
C19A C18A C17A 118.9(7) ?
C19A C18A H18B 120.6 ?
C17A C18A H18B 120.6 ?
C18A C19A C20A 119.3(7) ?
C18A C19A H19A 120.4 ?
C20A C19A H19A 120.4 ?
C20B C19B C18B 119.0(8) ?
C20B C19B H19B 120.5 ?
C18B C19B H19B 120.5 ?
N4A C20A C19A 121.4(7) ?
N4A C20A H20A 119.3 ?
C19A C20A H20A 119.3 ?
N4B C20B C19B 121.8(7) ?
N4B C20B H20B 119.1 ?
C19B C20B H20B 119.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O4 1.743(6) y
Mo1 O1 1.757(6) y
Mo1 O3 1.765(6) y
Mo1 O2 1.773(5) y
Co1 O1A 1.887(5) y
Co1 O2A 1.891(5) y
Co1 N3A 1.925(5) y
Co1 N1A 1.928(6) y
Co1 N2A 1.935(6) y
Co1 N4A 1.938(6) y
Co1 N5A 2.306(7) ?
Co2 O1B 1.888(5) y
Co2 O2B 1.895(5) y
Co2 N1B 1.916(6) y
Co2 N3B 1.929(6) y
Co2 N2B 1.934(6) y
Co2 N4B 1.943(6) y
Co2 N5B 2.311(7) ?
O1A N5A 1.319(8) y
O2A N5A 1.327(8) y
O3A N5A 1.229(8) y
O1B N5B 1.310(8) y
O2B N5B 1.337(8) y
O3B N5B 1.226(8) y
N1A C1A 1.338(9) ?
N1A C5A 1.359(9) ?
N2A C10A 1.333(9) ?
N2A C6A 1.367(8) ?
N3A C11A 1.338(9) ?
N3A C15A 1.348(9) ?
N4A C20A 1.336(9) ?
N4A C16A 1.357(8) ?
N1B C1B 1.347(9) ?
N1B C5B 1.357(9) ?
N2B C10B 1.353(9) ?
N2B C6B 1.355(8) ?
N3B C11B 1.335(9) ?
N3B C15B 1.358(9) ?
N4B C20B 1.337(9) ?
N4B C16B 1.362(9) ?
C1A C2A 1.393(11) ?
C1A H1AA 0.9300 ?
C1B C2B 1.367(10) ?
C1B H1BA 0.9300 ?
C2B C3B 1.384(13) ?
C2B H2BA 0.9300 ?
C2A C3A 1.350(11) ?
C2A H2AA 0.9300 ?
C3A C4A 1.402(11) ?
C3A H3AA 0.9300 ?
C3B C4B 1.355(12) ?
C3B H3BA 0.9300 ?
C4B C5B 1.389(10) ?
C4B H4BA 0.9300 ?
C4A C5A 1.390(10) ?
C4A H4AA 0.9300 ?
C5A C6A 1.450(10) ?
C5B C6B 1.462(10) ?
C6A C7A 1.400(10) ?
C6B C7B 1.398(10) ?
C7A C8A 1.379(12) ?
C7A H7AA 0.9300 ?
C7B C8B 1.359(11) ?
C7B H7BA 0.9300 ?
C8A C9A 1.371(11) ?
C8A H8AA 0.9300 ?
C8B C9B 1.370(11) ?
C8B H8BA 0.9300 ?
C9A C10A 1.406(11) ?
C9A H9AA 0.9300 ?
C9B C10B 1.384(10) ?
C9B H9BA 0.9300 ?
C10B H10A 0.9300 ?
C10A H10B 0.9300 ?
C11B C12B 1.371(10) ?
C11B H11A 0.9300 ?
C11A C12A 1.392(10) ?
C11A H11B 0.9300 ?
C12B C13B 1.393(11) ?
C12B H12A 0.9300 ?
C12A C13A 1.383(11) ?
C12A H12B 0.9300 ?
C13A C14A 1.367(12) ?
C13A H13A 0.9300 ?
C13B C14B 1.366(11) ?
C13B H13B 0.9300 ?
C14A C15A 1.394(9) ?
C14A H14A 0.9300 ?
C14B C15B 1.390(10) ?
C14B H14B 0.9300 ?
C15B C16B 1.457(10) ?
C15A C16A 1.474(10) ?
C16A C17A 1.351(10) ?
C16B C17B 1.393(10) ?
C17B C18B 1.359(11) ?
C17B H17A 0.9300 ?
C17A C18A 1.413(11) ?
C17A H17B 0.9300 ?
C18B C19B 1.381(11) ?
C18B H18A 0.9300 ?
C18A C19A 1.359(11) ?
C18A H18B 0.9300 ?
C19A C20A 1.399(10) ?
C19A H19A 0.9300 ?
C19B C20B 1.378(11) ?
C19B H19B 0.9300 ?
C20A H20A 0.9300 ?
C20B H20B 0.9300 ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 O3W 2.832(10) 1_555 2_656 yes
O2 O6W 2.784(8) 1_555 1_655 yes
O2 O7W 2.780(9) 1_555 1_555 yes
O3 O2W 2.727(9) 1_555 1_555 yes
O4 O6W 2.702(9) 1_555 1_755 yes
O1W O7W 2.785(10) 1_555 2_656 yes
O2W O5W 2.772(9) 1_555 2_646 yes
O3W O4W 2.879(11) 1_555 1_555 yes
O4W O1 2.871(10) 1_555 2_746 yes
O5W O6W 2.828(9) 1_555 1_656 yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C1A H1AA O3B 2_546 0.93 2.42 3.209(10) 143
C7A H7AA O2B . 0.93 2.40 3.175(10) 141
C11A H11B O1A . 0.93 2.42 2.886(10) 111
C14B H14B O1A . 0.93 2.37 3.226(9) 154
