#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/28/1512891.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_1512891
loop_
_publ_author_name
'Stephanie Jones'
'Kari Darling'
'Jon Zubieta'
_publ_section_title
;
 Three-dimensional bimetallic oxides constructed from molybdophosphonate
 chains and secondary-metal/4-pyridyltetrazole components
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              89
_journal_page_last               94
_journal_paper_doi               10.1016/j.ica.2012.10.022
_journal_volume                  395
_journal_year                    2013
_chemical_formula_moiety         'C42 H42 Co6 Mo15 N30 O91.50 P6'
_chemical_formula_sum            'C42 H99 Co6 Mo15 N30 O91.5 P6'
_chemical_formula_weight         4467.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.1860(10)
_cell_angle_beta                 94.3680(10)
_cell_angle_gamma                100.2390(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3722(9)
_cell_length_b                   20.7095(14)
_cell_length_c                   22.3043(16)
_cell_measurement_reflns_used    1020
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.97
_cell_volume                     5983.7(7)
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_collection       'Bruker SMART (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_molecular_graphics    'CrystalMaker (Palmer,  2010)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker APEX II CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44354
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS SHELXL-97 (Sheldrick, 1997)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4350
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1720
_refine_ls_number_reflns         26402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0508
_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)+(0.0659P)²+1.7196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                19127
_reflns_number_total             26402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-395-89-94-1.cif
_cod_data_source_block           p-1
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C42 H99 Co6 Mo15 N30 O91.50 P6'
_cod_database_code               1512891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Mo1 Mo 1.34599(4) 0.31141(3) 0.52792(3) 0.02158(14) Uani 1 1 d .
Mo2 Mo 1.15387(4) 0.39395(3) 0.50761(2) 0.01552(12) Uani 1 1 d .
Mo3 Mo 1.11737(4) 0.40908(3) 0.35870(2) 0.01299(12) Uani 1 1 d .
Mo4 Mo 1.34431(4) 0.36507(3) 0.29194(3) 0.01871(13) Uani 1 1 d .
Mo5 Mo 1.45504(5) 0.28712(4) 0.39636(4) 0.03097(17) Uani 1 1 d .
Mo6 Mo 0.47895(4) 0.74580(3) 0.13263(3) 0.01753(13) Uani 1 1 d .
Mo7 Mo 0.48326(4) 0.73657(3) -0.01949(3) 0.01659(13) Uani 1 1 d .
Mo8 Mo 0.72236(4) 0.68363(3) -0.05221(2) 0.01557(12) Uani 1 1 d .
Mo9 Mo 0.79636(4) 0.61825(3) 0.07180(2) 0.01452(12) Uani 1 1 d .
Mo10 Mo 0.65031(4) 0.65841(3) 0.18296(2) 0.01580(12) Uani 1 1 d .
Mo11 Mo 1.16592(5) 0.94645(3) 0.17706(3) 0.02548(15) Uani 1 1 d .
Mo12 Mo 1.16832(4) 0.92773(3) 0.32502(3) 0.01786(13) Uani 1 1 d .
Mo13 Mo 0.93100(5) 0.97058(3) 0.37582(3) 0.02126(14) Uani 1 1 d .
Mo14 Mo 0.84169(4) 1.04863(3) 0.26535(3) 0.02043(14) Uani 1 1 d .
Mo15 Mo 0.97767(5) 1.02953(3) 0.14509(3) 0.02165(14) Uani 1 1 d .
Co1 Co 1.48923(8) 0.13464(5) 0.29587(6) 0.0368(3) Uani 1 1 d .
Co2 Co 1.19970(6) 0.58644(4) 0.34620(4) 0.01458(18) Uani 1 1 d .
Co3 Co 1.07440(6) 0.74203(4) 0.30945(4) 0.01412(18) Uani 1 1 d .
Co4 Co 0.84555(6) 0.46810(4) -0.02636(4) 0.01357(18) Uani 1 1 d .
Co5 Co 0.57290(7) 0.92081(5) -0.00552(5) 0.0226(2) Uani 1 1 d .
Co6 Co 0.79532(6) 1.19876(5) 0.36708(4) 0.01632(19) Uani 1 1 d .
P1 P 0.53692(12) 0.60646(8) 0.03631(7) 0.0132(3) Uani 1 1 d .
P2 P 1.10284(12) 1.06613(9) 0.29166(7) 0.0148(3) Uani 1 1 d .
P3 P 0.93200(12) 0.90300(9) 0.22865(8) 0.0156(3) Uani 1 1 d .
P4 P 1.19296(12) 0.27201(8) 0.38851(7) 0.0141(3) Uani 1 1 d .
P5 P 1.37365(12) 0.43471(9) 0.44024(8) 0.0162(4) Uani 1 1 d .
P6 P 0.71719(12) 0.77002(9) 0.08731(8) 0.0165(4) Uani 1 1 d .
O1 O 0.4649(3) 0.6296(2) -0.00877(19) 0.0159(9) Uani 1 1 d .
O2 O 0.6471(3) 0.6211(2) 0.01818(19) 0.0148(9) Uani 1 1 d .
O3 O 0.4133(3) 0.7355(2) 0.0520(2) 0.0181(10) Uani 1 1 d .
O4 O 0.5292(3) 0.6402(2) 0.10170(19) 0.0151(9) Uani 1 1 d .
O5 O 0.5890(3) 0.7353(2) 0.1881(2) 0.0212(10) Uani 1 1 d .
O6 O 0.7414(3) 0.7093(2) 0.1146(2) 0.0165(10) Uani 1 1 d .
O7 O 0.6011(3) 0.7651(2) 0.0746(2) 0.0170(10) Uani 1 1 d .
O8 O 0.7046(3) 0.5909(2) 0.13069(19) 0.0160(9) Uani 1 1 d .
O9 O 0.9077(3) 0.6465(2) 0.1183(2) 0.0228(11) Uani 1 1 d .
O10 O 0.7643(3) 0.7759(2) 0.0281(2) 0.0207(10) Uani 1 1 d .
O11 O 0.8272(3) 0.6634(2) 0.00509(19) 0.0165(10) Uani 1 1 d .
O12 O 0.5972(3) 0.7110(2) -0.0575(2) 0.0185(10) Uani 1 1 d .
O13 O 0.6975(4) 0.6120(2) -0.1037(2) 0.0224(11) Uani 1 1 d .
O14 O 0.3832(3) 0.7147(2) -0.0743(2) 0.0224(11) Uani 1 1 d .
O15 O 0.8048(3) 0.5389(2) 0.0395(2) 0.0183(10) Uani 1 1 d .
O16 O 0.5701(3) 0.6047(2) 0.2165(2) 0.0206(10) Uani 1 1 d .
O17 O 0.7983(3) 0.7373(2) -0.0885(2) 0.0216(10) Uani 1 1 d .
O18 O 0.5220(3) 0.8204(2) -0.0200(2) 0.0236(11) Uani 1 1 d .
O19 O 0.8647(4) 0.9089(3) 0.4091(2) 0.0306(12) Uani 1 1 d .
O20 O 0.7251(4) 1.0218(3) 0.2238(3) 0.0446(16) Uani 1 1 d .
O21 O 1.1061(3) 1.0439(2) 0.2236(2) 0.0178(10) Uani 1 1 d .
O22 O 0.9949(3) 1.0453(2) 0.3115(2) 0.0169(10) Uani 1 1 d .
O23 O 1.1791(3) 1.0381(2) 0.3293(2) 0.0207(10) Uani 1 1 d .
O24 O 1.2362(3) 0.9435(2) 0.2556(2) 0.0241(11) Uani 1 1 d .
O25 O 1.2701(4) 0.9445(3) 0.3799(2) 0.0310(13) Uani 1 1 d .
O26 O 1.1347(3) 0.8425(2) 0.3157(2) 0.0196(10) Uani 1 1 d .
O27 O 1.0574(4) 0.9452(2) 0.3705(2) 0.0200(10) Uani 1 1 d .
O28 O 0.9533(4) 1.0376(3) 0.4320(2) 0.0345(13) Uani 1 1 d .
O29 O 0.8899(3) 0.8861(2) 0.2870(2) 0.0176(10) Uani 1 1 d .
O30 O 0.8195(4) 0.9934(2) 0.3262(2) 0.0261(12) Uani 1 1 d .
O31 O 0.8982(3) 0.9657(2) 0.2105(2) 0.0186(10) Uani 1 1 d .
O32 O 1.0483(4) 1.0920(3) 0.1152(2) 0.0287(12) Uani 1 1 d .
O33 O 0.9238(3) 1.0870(2) 0.2069(2) 0.0174(10) Uani 1 1 d .
O34 O 1.3878(4) 0.2513(2) 0.4626(2) 0.0251(11) Uani 1 1 d .
O35 O 1.2948(3) 0.2915(2) 0.3617(2) 0.0173(10) Uani 1 1 d .
O36 O 1.2789(4) 0.2510(2) 0.5617(2) 0.0251(11) Uani 1 1 d .
O37 O 1.1112(3) 0.2995(2) 0.35424(19) 0.0160(9) Uani 1 1 d .
O38 O 1.0087(3) 0.3910(2) 0.3099(2) 0.0195(10) Uani 1 1 d .
O39 O 1.0695(4) 0.3442(2) 0.5422(2) 0.0222(11) Uani 1 1 d .
O40 O 1.1500(4) 0.4721(2) 0.5414(2) 0.0259(11) Uani 1 1 d .
O41 O 1.2203(3) 0.3959(2) 0.3049(2) 0.0164(9) Uani 1 1 d .
O42 O 1.2825(4) 0.3843(2) 0.5485(2) 0.0223(11) Uani 1 1 d .
O43 O 1.2577(3) 0.4272(2) 0.44028(19) 0.0149(9) Uani 1 1 d .
O44 O 1.4098(3) 0.3715(2) 0.4556(2) 0.0195(10) Uani 1 1 d .
O45 O 1.2017(3) 0.2965(2) 0.4572(2) 0.0166(10) Uani 1 1 d .
O46 O 1.4023(3) 0.4496(2) 0.3782(2) 0.0172(10) Uani 1 1 d .
O47 O 1.4052(3) 0.4241(2) 0.2548(2) 0.0243(11) Uani 1 1 d .
O48 O 1.0663(3) 0.3918(2) 0.43339(19) 0.0148(9) Uani 1 1 d .
O49 O 1.1463(3) 0.4944(2) 0.3697(2) 0.0169(10) Uani 1 1 d .
O50 O 0.4791(4) 0.8281(2) 0.1551(2) 0.0267(12) Uani 1 1 d .
O51 O 0.7501(4) 0.6886(2) 0.2378(2) 0.0217(11) Uani 1 1 d .
O52 O 1.0477(4) 0.9581(3) 0.1286(2) 0.0290(12) Uani 1 1 d .
O53 O 0.8319(4) 1.1242(2) 0.3058(2) 0.0296(12) Uani 1 1 d .
O54 O 0.8746(5) 1.0005(3) 0.0921(2) 0.0373(14) Uani 1 1 d .
O55 O 1.2618(5) 1.0002(3) 0.1536(3) 0.0476(17) Uani 1 1 d .
O56 O 1.1759(5) 0.8702(3) 0.1408(2) 0.0376(14) Uani 1 1 d .
O57 O 1.3059(4) 0.2986(3) 0.2362(2) 0.0290(12) Uani 1 1 d .
O58 O 1.0491(3) 0.9127(2) 0.23699(19) 0.0147(9) Uani 1 1 d .
O59 O 1.4574(4) 0.3385(3) 0.5744(3) 0.0341(13) Uani 1 1 d .
O60 O 1.5767(4) 0.3139(3) 0.4293(3) 0.057(2) Uani 1 1 d .
O61 O 1.4627(3) 0.3395(2) 0.3330(2) 0.0245(11) Uani 1 1 d .
O62 O 1.4556(5) 0.2095(3) 0.3565(3) 0.0525(19) Uani 1 1 d .
O63 O 0.3795(4) 0.7056(2) 0.1663(2) 0.0237(11) Uani 1 1 d .
O90 O 1.3778(5) 0.0708(4) 0.3278(7) 0.182(8) Uani 1 1 d .
O91 O 1.3787(8) 0.1661(4) 0.2394(6) 0.156(6) Uani 1 1 d .
O92 O 1.5057(13) 0.0609(5) 0.2308(5) 0.205(9) Uani 1 1 d .
O93 O 1.3458(3) 0.5736(2) 0.3731(2) 0.0263(12) Uani 1 1 d .
O94 O 1.2079(4) 0.5274(2) 0.2596(2) 0.0239(11) Uani 1 1 d .
O95 O 1.1828(4) 0.6406(2) 0.4298(2) 0.0233(11) Uani 1 1 d .
O96 O 1.0447(4) 0.7283(3) 0.2150(2) 0.0273(12) Uani 1 1 d .
O97 O 1.0998(3) 0.7523(2) 0.4051(2) 0.0208(10) Uani 1 1 d .
O98 O 0.9285(3) 0.7657(2) 0.3175(2) 0.0198(10) Uani 1 1 d .
O99 O 0.7318(3) 0.4891(2) -0.0851(2) 0.0190(10) Uani 1 1 d .
O100 O 0.8835(4) 0.3969(2) -0.0920(2) 0.0267(11) Uani 1 1 d .
O101 O 0.7388(3) 0.3917(2) -0.0032(2) 0.0250(11) Uani 1 1 d .
O102 O 0.7245(4) 0.9044(3) 0.0011(3) 0.0331(13) Uani 1 1 d .
O103 O 0.5775(5) 0.9252(3) 0.0897(3) 0.0427(15) Uani 1 1 d .
O104 O 0.5852(5) 0.9186(3) -0.0989(3) 0.0473(16) Uani 1 1 d .
O105 O 0.9098(4) 1.2665(3) 0.3442(3) 0.0354(14) Uani 1 1 d .
O106 O 0.9043(4) 1.1698(3) 0.4288(2) 0.0331(13) Uani 1 1 d .
O107 O 0.7646(4) 1.2695(2) 0.4343(2) 0.0254(11) Uani 1 1 d .
O108 O 0.9794(5) 0.4512(3) 0.8192(2) 0.0396(14) Uani 1 1 d .
O109 O 0.2538(6) 0.1570(4) 0.1441(4) 0.093(3) Uani 1 1 d .
O110 O 0.8726(3) 0.3980(2) 0.4620(2) 0.0231(11) Uani 1 1 d .
O111 O 0.1937(3) 0.7396(2) 0.1443(2) 0.0239(11) Uani 1 1 d .
O112 O 0.3548(3) 0.5811(2) 0.1957(2) 0.0240(11) Uani 1 1 d .
O113 O 0.0506(4) 0.1972(3) 0.5312(2) 0.0274(12) Uani 1 1 d .
O114 O 0.3582(6) 0.8324(4) 0.8670(4) 0.081(2) Uani 1 1 d .
O115 O 0.2659(4) 0.8436(3) 0.4503(2) 0.0375(14) Uani 1 1 d .
O116 O 0.5881(12) 0.0427(7) 0.1536(7) 0.184(6) Uani 1 1 d .
O117 O 0.4301(12) 0.9492(8) 0.2126(10) 0.254(10) Uani 1 1 d .
O118 O 0.3680(14) 0.7455(11) 0.4744(10) 0.113(7) Uani 0.50 1 d P
C1 C 1.3857(5) 0.7565(3) 0.3113(3) 0.0171(14) Uani 1 1 d .
C2 C 1.4870(5) 0.7971(4) 0.3113(3) 0.0211(15) Uani 1 1 d .
C3 C 1.5741(5) 0.7749(4) 0.3295(3) 0.0293(18) Uani 1 1 d .
H3 H 1.5696 0.7328 0.3425 0.035 Uiso 1 1 calc R
C4 C 1.6684(6) 0.8152(5) 0.3285(4) 0.049(3) Uani 1 1 d .
H4 H 1.7293 0.8014 0.3418 0.058 Uiso 1 1 calc R
C5 C 1.4948(6) 0.8573(4) 0.2926(3) 0.0305(18) Uani 1 1 d .
H5 H 1.4351 0.8734 0.2812 0.037 Uiso 1 1 calc R
C6 C 1.5903(6) 0.8950(5) 0.2903(3) 0.040(2) Uani 1 1 d .
H6 H 1.5970 0.9363 0.2757 0.048 Uiso 1 1 calc R
C7 C 0.8862(5) 0.5642(3) 0.3174(3) 0.0156(13) Uani 1 1 d .
C8 C 0.7856(5) 0.5276(3) 0.3238(3) 0.0144(13) Uani 1 1 d .
C9 C 0.7747(5) 0.4656(3) 0.3407(3) 0.0213(15) Uani 1 1 d .
H9 H 0.8320 0.4447 0.3449 0.026 Uiso 1 1 calc R
C10 C 0.6780(6) 0.4340(4) 0.3517(3) 0.0270(17) Uani 1 1 d .
H10 H 0.6682 0.3915 0.3641 0.032 Uiso 1 1 calc R
C11 C 0.6063(5) 0.5239(4) 0.3260(3) 0.0312(18) Uani 1 1 d .
H11 H 0.5471 0.5425 0.3198 0.037 Uiso 1 1 calc R
C12 C 0.7006(5) 0.5577(4) 0.3159(3) 0.0221(15) Uani 1 1 d .
H12 H 0.7078 0.6004 0.3040 0.027 Uiso 1 1 calc R
C13 C 1.0125(5) 0.6183(3) -0.1043(3) 0.0151(13) Uani 1 1 d .
C14 C 1.0190(5) 0.6726(3) -0.1399(3) 0.0152(13) Uani 1 1 d .
C15 C 0.9325(5) 0.6843(4) -0.1728(3) 0.0199(14) Uani 1 1 d .
H15 H 0.8694 0.6538 -0.1772 0.024 Uiso 1 1 calc R
C16 C 0.9413(5) 0.7416(4) -0.1990(3) 0.0222(15) Uani 1 1 d .
H16 H 0.8832 0.7506 -0.2213 0.027 Uiso 1 1 calc R
C17 C 1.1123(5) 0.7181(3) -0.1366(3) 0.0191(14) Uani 1 1 d .
H17 H 1.1723 0.7100 -0.1157 0.023 Uiso 1 1 calc R
C18 C 1.1159(5) 0.7737(3) -0.1637(3) 0.0209(15) Uani 1 1 d .
H18 H 1.1784 0.8045 -0.1616 0.025 Uiso 1 1 calc R
C19 C 0.6206(6) 0.9775(4) 0.4518(3) 0.0248(16) Uani 1 1 d .
C20 C 0.7093(6) 0.9688(4) 0.4849(3) 0.0289(17) Uani 1 1 d .
H20 H 0.7705 1.0010 0.4887 0.035 Uiso 1 1 calc R
C21 C 0.7065(7) 0.9130(5) 0.5118(4) 0.044(2) Uani 1 1 d .
H21 H 0.7663 0.9062 0.5340 0.053 Uiso 1 1 calc R
C22 C 0.5316(6) 0.9290(4) 0.4478(3) 0.0259(16) Uani 1 1 d .
H22 H 0.4709 0.9339 0.4252 0.031 Uiso 1 1 calc R
C23 C 0.5320(7) 0.8748(4) 0.4760(4) 0.0345(19) Uani 1 1 d .
H23 H 0.4714 0.8424 0.4741 0.041 Uiso 1 1 calc R
C24 C 0.2605(5) 0.8931(3) -0.0008(3) 0.0185(14) Uani 1 1 d .
C25 C 0.1636(5) 0.8490(3) 0.0030(3) 0.0195(14) Uani 1 1 d .
C26 C 0.1605(5) 0.7844(4) 0.0139(3) 0.0236(16) Uani 1 1 d .
H26 H 0.2215 0.7671 0.0179 0.028 Uiso 1 1 calc R
C27 C 0.0672(5) 0.7457(4) 0.0189(3) 0.0239(16) Uani 1 1 d .
H27 H 0.0631 0.7015 0.0268 0.029 Uiso 1 1 calc R
C28 C 0.0734(5) 0.8736(4) -0.0036(3) 0.0250(16) Uani 1 1 d .
H28 H 0.0749 0.9179 -0.0108 0.030 Uiso 1 1 calc R
C29 C -0.0180(5) 0.8322(4) 0.0007(3) 0.0292(18) Uani 1 1 d .
H29 H -0.0806 0.8473 -0.0047 0.035 Uiso 1 1 calc R
C30 C 0.6624(5) 1.2976(4) 0.2406(3) 0.0202(15) Uani 1 1 d .
C31 C 0.6659(6) 1.3549(4) 0.2092(3) 0.0269(17) Uani 1 1 d .
C32 C 0.7610(6) 1.3954(4) 0.2040(3) 0.0278(17) Uani 1 1 d .
H32 H 0.8231 1.3843 0.2191 0.033 Uiso 1 1 calc R
C33 C 0.7620(6) 1.4515(4) 0.1767(3) 0.0286(17) Uani 1 1 d .
H33 H 0.8252 1.4786 0.1720 0.034 Uiso 1 1 calc R
C34 C 0.5773(6) 1.3727(4) 0.1854(3) 0.0261(17) Uani 1 1 d .
H34 H 0.5127 1.3452 0.1864 0.031 Uiso 1 1 calc R
C35 C 0.5829(6) 1.4294(4) 0.1608(3) 0.0277(17) Uani 1 1 d .
H35 H 0.5220 1.4423 0.1462 0.033 Uiso 1 1 calc R
C36 C 1.1598(5) 0.1832(3) 0.3758(3) 0.0166(14) Uani 1 1 d .
H36A H 1.2174 0.1648 0.3927 0.020 Uiso 1 1 calc R
H36B H 1.0997 0.1691 0.3975 0.020 Uiso 1 1 calc R
C37 C 1.1350(5) 0.1551(3) 0.3076(3) 0.0198(14) Uani 1 1 d .
H37A H 1.1949 0.1703 0.2861 0.024 Uiso 1 1 calc R
H37B H 1.0772 0.1735 0.2911 0.024 Uiso 1 1 calc R
C38 C 1.4428(5) 0.5003(4) 0.4984(3) 0.0225(15) Uani 1 1 d .
H38A H 1.4305 0.5438 0.4890 0.027 Uiso 1 1 calc R
H38B H 1.4179 0.4943 0.5383 0.027 Uiso 1 1 calc R
C39 C 0.7707(5) 0.8399(4) 0.1451(3) 0.0254(16) Uani 1 1 d .
H39A H 0.7686 0.8816 0.1287 0.030 Uiso 1 1 calc R
H39B H 0.7295 0.8394 0.1802 0.030 Uiso 1 1 calc R
C40 C 0.8810(5) 0.8375(3) 0.1665(3) 0.0200(15) Uani 1 1 d .
H40A H 0.9233 0.8417 0.1322 0.024 Uiso 1 1 calc R
H40B H 0.8837 0.7940 0.1795 0.024 Uiso 1 1 calc R
C41 C 0.5005(5) 0.5184(3) 0.0327(3) 0.0158(13) Uani 1 1 d .
H41A H 0.5490 0.5029 0.0605 0.019 Uiso 1 1 calc R
H41B H 0.4316 0.5079 0.0464 0.019 Uiso 1 1 calc R
C42 C 0.6239(5) 1.0341(4) 0.4193(3) 0.0213(15) Uani 1 1 d .
N1 N 1.3690(4) 0.6942(3) 0.3249(3) 0.0193(12) Uani 1 1 d .
N2 N 1.2678(4) 0.6777(3) 0.3207(2) 0.0164(12) Uani 1 1 d .
N3 N 1.2268(4) 0.7275(3) 0.3052(2) 0.0171(12) Uani 1 1 d .
N4 N 1.2999(4) 0.7777(3) 0.2992(2) 0.0174(12) Uani 1 1 d .
N5 N 1.6731(5) 0.8724(5) 0.3090(3) 0.054(2) Uani 1 1 d .
H5A H 1.7336 0.8971 0.3081 0.065 Uiso 1 1 calc R
N6 N 0.9726(4) 0.5404(3) 0.3255(3) 0.0203(12) Uani 1 1 d .
N7 N 1.0469(4) 0.5912(3) 0.3209(2) 0.0167(12) Uani 1 1 d .
N8 N 1.0056(4) 0.6430(3) 0.3101(2) 0.0181(12) Uani 1 1 d .
N9 N 0.9041(4) 0.6273(3) 0.3071(2) 0.0185(12) Uani 1 1 d .
N10 N 0.5990(4) 0.4654(3) 0.3442(3) 0.0313(16) Uani 1 1 d .
H10A H 0.5385 0.4456 0.3519 0.038 Uiso 1 1 calc R
N11 N 0.9529(4) 0.5411(3) -0.0574(2) 0.0143(11) Uani 1 1 d .
N12 N 0.9253(4) 0.5786(3) -0.0968(2) 0.0182(12) Uani 1 1 d .
N13 N 1.0537(4) 0.5582(3) -0.0416(2) 0.0146(11) Uani 1 1 d .
N14 N 1.0919(4) 0.6070(3) -0.0706(2) 0.0185(12) Uani 1 1 d .
N15 N 1.0299(4) 0.7844(3) -0.1935(2) 0.0202(12) Uani 1 1 d .
H15A H 1.0326 0.8208 -0.2098 0.024 Uiso 1 1 calc R
N16 N 0.4166(4) 0.9258(3) -0.0067(3) 0.0286(15) Uani 1 1 d .
N17 N 0.3706(4) 0.9779(3) -0.0040(3) 0.0251(14) Uani 1 1 d .
N18 N 0.2717(4) 0.9573(3) 0.0004(3) 0.0289(15) Uani 1 1 d .
N19 N 0.3472(4) 0.8712(3) -0.0042(3) 0.0318(16) Uani 1 1 d .
N20 N -0.0178(4) 0.7711(3) 0.0123(3) 0.0290(15) Uani 1 1 d .
H20A H -0.0767 0.7459 0.0159 0.035 Uiso 1 1 calc R
N21 N 0.6792(4) 1.1240(3) 0.3883(2) 0.0171(12) Uani 1 1 d .
N22 N 0.7048(4) 1.0831(3) 0.4259(3) 0.0221(13) Uani 1 1 d .
N23 N 0.5865(4) 1.0989(3) 0.3599(3) 0.0215(13) Uani 1 1 d .
N24 N 0.5506(4) 1.0421(3) 0.3790(3) 0.0235(13) Uani 1 1 d .
N25 N 0.6192(6) 0.8676(3) 0.5068(3) 0.0387(18) Uani 1 1 d .
H25 H 0.6191 0.8320 0.5243 0.046 Uiso 1 1 calc R
N26 N 0.5779(5) 1.2509(3) 0.2379(3) 0.0262(14) Uani 1 1 d .
N27 N 0.6041(4) 1.2095(3) 0.2745(2) 0.0233(14) Uani 1 1 d .
N28 N 0.7006(4) 1.2307(3) 0.2982(3) 0.0216(13) Uani 1 1 d .
N29 N 0.7386(5) 1.2868(3) 0.2772(3) 0.0244(14) Uani 1 1 d .
N30 N 0.6741(5) 1.4674(3) 0.1569(3) 0.0276(15) Uani 1 1 d .
H30 H 0.6759 1.5040 0.1408 0.033 Uiso 1 1 calc R
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'
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'
P P 0.1023 0.0942 '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'
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
O59 Mo1 O36 104.4(2) . .
O59 Mo1 O42 99.0(2) . .
O36 Mo1 O42 103.2(2) . .
O59 Mo1 O34 101.7(2) . .
O36 Mo1 O34 96.4(2) . .
O42 Mo1 O34 146.77(19) . .
O59 Mo1 O44 90.8(2) . .
O36 Mo1 O44 162.0(2) . .
O42 Mo1 O44 83.29(19) . .
O34 Mo1 O44 70.83(18) . .
O59 Mo1 O45 167.7(2) . .
O36 Mo1 O45 87.07(19) . .
O42 Mo1 O45 73.60(17) . .
O34 Mo1 O45 80.98(17) . .
O44 Mo1 O45 78.64(15) . .
O40 Mo2 O39 104.4(2) . .
O40 Mo2 O42 98.9(2) . .
O39 Mo2 O42 100.9(2) . .
O40 Mo2 O48 98.3(2) . .
O39 Mo2 O48 97.7(2) . .
O42 Mo2 O48 150.57(19) . .
O40 Mo2 O43 94.5(2) . .
O39 Mo2 O43 160.5(2) . .
O42 Mo2 O43 80.80(18) . .
O48 Mo2 O43 74.16(16) . .
O40 Mo2 O45 165.7(2) . .
O39 Mo2 O45 88.21(19) . .
O42 Mo2 O45 71.69(18) . .
O48 Mo2 O45 86.46(16) . .
O43 Mo2 O45 73.77(16) . .
O38 Mo3 O49 103.1(2) . .
O38 Mo3 O48 101.9(2) . .
O49 Mo3 O48 102.2(2) . .
O38 Mo3 O41 102.3(2) . .
O49 Mo3 O41 95.9(2) . .
O48 Mo3 O41 145.56(18) . .
O38 Mo3 O37 88.31(19) . .
O49 Mo3 O37 168.37(18) . .
O48 Mo3 O37 77.02(17) . .
O41 Mo3 O37 79.49(17) . .
O38 Mo3 O43 171.12(19) . .
O49 Mo3 O43 80.95(17) . .
O48 Mo3 O43 69.43(16) . .
O41 Mo3 O43 84.99(16) . .
O37 Mo3 O43 87.99(15) . .
O57 Mo4 O47 103.3(2) . .
O57 Mo4 O41 102.7(2) . .
O47 Mo4 O41 101.3(2) . .
O57 Mo4 O61 100.6(2) . .
O47 Mo4 O61 99.8(2) . .
O41 Mo4 O61 143.79(19) . .
O57 Mo4 O35 86.6(2) . .
O47 Mo4 O35 166.0(2) . .
O41 Mo4 O35 85.80(16) . .
O61 Mo4 O35 68.30(17) . .
O57 Mo4 O46 173.2(2) . .
O47 Mo4 O46 82.1(2) . .
O41 Mo4 O46 79.95(16) . .
O61 Mo4 O46 74.20(17) . .
O35 Mo4 O46 87.35(15) . .
O60 Mo5 O62 104.2(3) . .
O60 Mo5 O61 97.6(2) . .
O62 Mo5 O61 101.3(3) . .
O60 Mo5 O34 101.4(3) . .
O62 Mo5 O34 93.4(2) . .
O61 Mo5 O34 152.26(18) . .
O60 Mo5 O44 88.6(3) . .
O62 Mo5 O44 162.6(2) . .
O61 Mo5 O44 88.37(18) . .
O34 Mo5 O44 72.25(18) . .
O60 Mo5 O35 159.0(3) . .
O62 Mo5 O35 95.9(3) . .
O61 Mo5 O35 72.27(17) . .
O34 Mo5 O35 82.98(17) . .
O44 Mo5 O35 73.08(16) . .
O50 Mo6 O63 104.1(2) . .
O50 Mo6 O3 99.1(2) . .
O63 Mo6 O3 98.9(2) . .
O50 Mo6 O5 99.5(2) . .
O63 Mo6 O5 98.2(2) . .
O3 Mo6 O5 150.80(19) . .
O50 Mo6 O7 93.6(2) . .
O63 Mo6 O7 161.9(2) . .
O3 Mo6 O7 74.13(17) . .
O5 Mo6 O7 82.37(18) . .
O50 Mo6 O4 164.1(2) . .
O63 Mo6 O4 89.51(18) . .
O3 Mo6 O4 86.69(16) . .
O5 Mo6 O4 69.97(17) . .
O7 Mo6 O4 73.61(16) . .
O14 Mo7 O18 103.1(2) . .
O14 Mo7 O3 100.6(2) . .
O18 Mo7 O3 102.4(2) . .
O14 Mo7 O12 105.3(2) . .
O18 Mo7 O12 95.1(2) . .
O3 Mo7 O12 144.37(18) . .
O14 Mo7 O1 88.1(2) . .
O18 Mo7 O1 168.20(19) . .
O3 Mo7 O1 78.63(18) . .
O12 Mo7 O1 78.18(18) . .
O14 Mo7 O7 168.13(19) . .
O18 Mo7 O7 80.77(19) . .
O3 Mo7 O7 67.55(16) . .
O12 Mo7 O7 85.34(16) . .
O1 Mo7 O7 88.93(15) . .
O17 Mo8 O13 102.8(2) . .
O17 Mo8 O12 103.8(2) . .
O13 Mo8 O12 101.6(2) . .
O17 Mo8 O11 99.3(2) . .
O13 Mo8 O11 100.5(2) . .
O12 Mo8 O11 143.40(18) . .
O17 Mo8 O2 166.02(19) . .
O13 Mo8 O2 87.4(2) . .
O12 Mo8 O2 83.15(17) . .
O11 Mo8 O2 69.12(16) . .
O17 Mo8 O10 81.2(2) . .
O13 Mo8 O10 173.11(18) . .
O12 Mo8 O10 82.65(17) . .
O11 Mo8 O10 73.17(17) . .
O2 Mo8 O10 87.79(15) . .
O9 Mo9 O15 104.6(2) . .
O9 Mo9 O11 99.8(2) . .
O15 Mo9 O11 99.4(2) . .
O9 Mo9 O8 100.4(2) . .
O15 Mo9 O8 95.6(2) . .
O11 Mo9 O8 150.88(17) . .
O9 Mo9 O6 87.45(19) . .
O15 Mo9 O6 164.67(19) . .
O11 Mo9 O6 87.55(17) . .
O8 Mo9 O6 72.58(17) . .
O9 Mo9 O2 158.8(2) . .
O15 Mo9 O2 96.14(18) . .
O11 Mo9 O2 72.10(17) . .
O8 Mo9 O2 81.63(16) . .
O6 Mo9 O2 72.87(15) . .
O16 Mo10 O51 103.6(2) . .
O16 Mo10 O5 103.5(2) . .
O51 Mo10 O5 98.2(2) . .
O16 Mo10 O8 96.7(2) . .
O51 Mo10 O8 101.76(19) . .
O5 Mo10 O8 147.22(18) . .
O16 Mo10 O4 88.44(19) . .
O51 Mo10 O4 166.9(2) . .
O5 Mo10 O4 73.44(17) . .
O8 Mo10 O4 81.74(16) . .
O16 Mo10 O6 164.14(19) . .
O51 Mo10 O6 89.6(2) . .
O5 Mo10 O6 82.96(18) . .
O8 Mo10 O6 71.55(17) . .
O4 Mo10 O6 79.49(15) . .
O56 Mo11 O55 104.7(3) . .
O56 Mo11 O52 98.3(3) . .
O55 Mo11 O52 102.4(3) . .
O56 Mo11 O24 98.8(2) . .
O55 Mo11 O24 96.4(3) . .
O52 Mo11 O24 150.4(2) . .
O56 Mo11 O58 97.6(2) . .
O55 Mo11 O58 156.4(2) . .
O52 Mo11 O58 81.80(18) . .
O24 Mo11 O58 72.19(17) . .
O56 Mo11 O21 165.6(2) . .
O55 Mo11 O21 86.8(2) . .
O52 Mo11 O21 70.33(18) . .
O24 Mo11 O21 88.31(17) . .
O58 Mo11 O21 72.56(15) . .
O25 Mo12 O26 102.6(2) . .
O25 Mo12 O24 100.4(2) . .
O26 Mo12 O24 103.7(2) . .
O25 Mo12 O27 102.8(2) . .
O26 Mo12 O27 96.0(2) . .
O24 Mo12 O27 145.30(19) . .
O25 Mo12 O23 88.2(2) . .
O26 Mo12 O23 168.25(18) . .
O24 Mo12 O23 78.33(19) . .
O27 Mo12 O23 77.00(18) . .
O25 Mo12 O58 169.4(2) . .
O26 Mo12 O58 82.18(18) . .
O24 Mo12 O58 69.13(17) . .
O27 Mo12 O58 85.90(16) . .
O23 Mo12 O58 87.86(15) . .
O28 Mo13 O19 103.3(2) . .
O28 Mo13 O27 104.7(2) . .
O19 Mo13 O27 102.4(2) . .
O28 Mo13 O30 99.2(2) . .
O19 Mo13 O30 100.5(2) . .
O27 Mo13 O30 141.85(19) . .
O28 Mo13 O22 86.1(2) . .
O19 Mo13 O22 167.2(2) . .
O27 Mo13 O22 83.09(17) . .
O30 Mo13 O22 69.18(17) . .
O28 Mo13 O29 171.7(2) . .
O19 Mo13 O29 82.0(2) . .
O27 Mo13 O29 80.10(17) . .
O30 Mo13 O29 73.32(18) . .
O22 Mo13 O29 87.71(15) . .
O20 Mo14 O53 103.9(3) . .
O20 Mo14 O30 97.2(3) . .
O53 Mo14 O30 100.4(2) . .
O20 Mo14 O33 102.1(3) . .
O53 Mo14 O33 94.6(2) . .
O30 Mo14 O33 151.96(18) . .
O20 Mo14 O22 159.6(2) . .
O53 Mo14 O22 95.5(2) . .
O30 Mo14 O22 72.61(18) . .
O33 Mo14 O22 82.49(17) . .
O20 Mo14 O31 88.6(2) . .
O53 Mo14 O31 164.0(2) . .
O30 Mo14 O31 87.74(18) . .
O33 Mo14 O31 72.73(18) . .
O22 Mo14 O31 73.63(16) . .
O54 Mo15 O32 103.9(3) . .
O54 Mo15 O52 98.3(2) . .
O32 Mo15 O52 103.4(2) . .
O54 Mo15 O33 102.8(2) . .
O32 Mo15 O33 96.3(2) . .
O52 Mo15 O33 146.59(19) . .
O54 Mo15 O31 89.1(2) . .
O32 Mo15 O31 163.8(2) . .
O52 Mo15 O31 83.83(19) . .
O33 Mo15 O31 70.98(17) . .
O54 Mo15 O21 166.1(2) . .
O32 Mo15 O21 89.1(2) . .
O52 Mo15 O21 73.56(19) . .
O33 Mo15 O21 80.18(16) . .
O31 Mo15 O21 78.93(15) . .
O92 Co1 O62 173.0(4) . .
O92 Co1 O90 89.9(6) . .
O62 Co1 O90 87.7(4) . .
O92 Co1 N27 97.9(5) . 1_645
O62 Co1 N27 84.7(2) . 1_645
O90 Co1 N27 172.0(5) . 1_645
O92 Co1 O91 92.7(4) . .
O62 Co1 O91 80.8(4) . .
O90 Co1 O91 91.3(4) . .
N27 Co1 O91 90.2(3) 1_645 .
O92 Co1 N23 90.0(3) . 1_645
O62 Co1 N23 96.2(2) . 1_645
O90 Co1 N23 82.2(3) . 1_645
N27 Co1 N23 95.9(2) 1_645 1_645
O91 Co1 N23 172.9(4) . 1_645
O49 Co2 O93 87.47(18) . .
O49 Co2 O95 95.32(19) . .
O93 Co2 O95 94.2(2) . .
O49 Co2 N7 87.53(19) . .
O93 Co2 N7 175.0(2) . .
O95 Co2 N7 86.4(2) . .
O49 Co2 N2 174.51(18) . .
O93 Co2 N2 87.59(19) . .
O95 Co2 N2 87.4(2) . .
N7 Co2 N2 97.4(2) . .
O49 Co2 O94 82.56(18) . .
O93 Co2 O94 88.40(19) . .
O95 Co2 O94 176.60(19) . .
N7 Co2 O94 90.9(2) . .
N2 Co2 O94 94.9(2) . .
O26 Co3 O96 93.3(2) . .
O26 Co3 N8 174.6(2) . .
O96 Co3 N8 90.5(2) . .
O26 Co3 O98 89.09(18) . .
O96 Co3 O98 89.44(19) . .
N8 Co3 O98 87.06(19) . .
O26 Co3 O97 88.88(19) . .
O96 Co3 O97 177.6(2) . .
N8 Co3 O97 87.3(2) . .
O98 Co3 O97 89.67(18) . .
O26 Co3 N3 85.91(19) . .
O96 Co3 N3 92.8(2) . .
N8 Co3 N3 97.8(2) . .
O98 Co3 N3 174.6(2) . .
O97 Co3 N3 88.33(19) . .
O99 Co4 O100 93.12(19) . .
O99 Co4 O101 88.98(18) . .
O100 Co4 O101 87.1(2) . .
O99 Co4 O15 86.34(17) . .
O100 Co4 O15 179.0(2) . .
O101 Co4 O15 92.10(19) . .
O99 Co4 N11 89.15(18) . .
O100 Co4 N11 88.6(2) . .
O101 Co4 N11 175.2(2) . .
O15 Co4 N11 92.22(19) . .
O99 Co4 N13 172.07(19) . 2_765
O100 Co4 N13 90.4(2) . 2_765
O101 Co4 N13 84.13(19) . 2_765
O15 Co4 N13 89.99(19) . 2_765
N11 Co4 N13 98.03(19) . 2_765
O18 Co5 N17 176.2(2) . 2_675
O18 Co5 O104 90.2(2) . .
N17 Co5 O104 86.4(2) 2_675 .
O18 Co5 O103 91.9(2) . .
N17 Co5 O103 91.4(2) 2_675 .
O104 Co5 O103 173.9(2) . .
O18 Co5 N16 84.7(2) . .
N17 Co5 N16 97.4(2) 2_675 .
O104 Co5 N16 98.0(3) . .
O103 Co5 N16 87.9(2) . .
O18 Co5 O102 89.04(19) . .
N17 Co5 O102 89.1(2) 2_675 .
O104 Co5 O102 86.3(2) . .
O103 Co5 O102 88.1(2) . .
N16 Co5 O102 172.4(2) . .
O105 Co6 O107 90.2(2) . .
O105 Co6 O53 91.2(2) . .
O107 Co6 O53 174.9(2) . .
O105 Co6 N21 177.0(2) . .
O107 Co6 N21 92.7(2) . .
O53 Co6 N21 85.9(2) . .
O105 Co6 O106 89.1(2) . .
O107 Co6 O106 91.5(2) . .
O53 Co6 O106 83.6(2) . .
N21 Co6 O106 89.9(2) . .
O105 Co6 N28 84.8(2) . .
O107 Co6 N28 92.1(2) . .
O53 Co6 N28 93.0(2) . .
N21 Co6 N28 95.9(2) . .
O106 Co6 N28 173.0(2) . .
O1 P1 O4 110.0(2) . .
O1 P1 O2 109.5(2) . .
O4 P1 O2 112.1(2) . .
O1 P1 C41 109.1(3) . .
O4 P1 C41 108.4(3) . .
O2 P1 C41 107.7(3) . .
O23 P2 O21 111.0(3) . .
O23 P2 O22 109.2(3) . .
O21 P2 O22 111.9(3) . .
O23 P2 C37 108.6(3) . 1_565
O21 P2 C37 108.7(3) . 1_565
O22 P2 C37 107.3(3) . 1_565
O29 P3 O58 109.2(2) . .
O29 P3 O31 111.5(3) . .
O58 P3 O31 110.7(3) . .
O29 P3 C40 110.0(3) . .
O58 P3 C40 110.0(3) . .
O31 P3 C40 105.4(3) . .
O37 P4 O45 111.6(2) . .
O37 P4 O35 108.3(2) . .
O45 P4 O35 112.0(3) . .
O37 P4 C36 109.0(3) . .
O45 P4 C36 108.4(3) . .
O35 P4 C36 107.5(3) . .
O46 P5 O43 108.6(2) . .
O46 P5 O44 111.5(3) . .
O43 P5 O44 110.9(3) . .
O46 P5 C38 109.0(3) . .
O43 P5 C38 112.6(3) . .
O44 P5 C38 104.2(3) . .
O10 P6 O7 108.1(3) . .
O10 P6 O6 111.6(3) . .
O7 P6 O6 111.0(3) . .
O10 P6 C39 111.4(3) . .
O7 P6 C39 110.4(3) . .
O6 P6 C39 104.3(3) . .
P1 O1 Mo7 121.1(3) . .
P1 O2 Mo9 129.4(2) . .
P1 O2 Mo8 132.8(2) . .
Mo9 O2 Mo8 95.17(16) . .
Mo6 O3 Mo7 124.4(2) . .
P1 O4 Mo10 127.1(2) . .
P1 O4 Mo6 127.6(2) . .
Mo10 O4 Mo6 91.98(15) . .
Mo10 O5 Mo6 124.6(3) . .
P6 O6 Mo9 130.9(3) . .
P6 O6 Mo10 125.1(2) . .
Mo9 O6 Mo10 96.07(17) . .
P6 O7 Mo6 130.8(3) . .
P6 O7 Mo7 132.8(2) . .
Mo6 O7 Mo7 93.29(15) . .
Mo9 O8 Mo10 119.4(2) . .
P6 O10 Mo8 118.2(3) . .
Mo9 O11 Mo8 123.4(2) . .
Mo8 O12 Mo7 150.2(3) . .
Mo9 O15 Co4 154.6(3) . .
Mo7 O18 Co5 170.6(3) . .
P2 O21 Mo15 128.9(2) . .
P2 O21 Mo11 126.7(2) . .
Mo15 O21 Mo11 91.07(16) . .
P2 O22 Mo14 129.8(3) . .
P2 O22 Mo13 132.2(2) . .
Mo14 O22 Mo13 95.14(16) . .
P2 O23 Mo12 121.4(3) . .
Mo12 O24 Mo11 123.6(2) . .
Mo12 O26 Co3 171.6(3) . .
Mo13 O27 Mo12 151.0(3) . .
P3 O29 Mo13 117.2(2) . .
Mo14 O30 Mo13 122.9(2) . .
P3 O31 Mo14 131.3(3) . .
P3 O31 Mo15 124.6(3) . .
Mo14 O31 Mo15 95.81(17) . .
Mo14 O33 Mo15 120.1(2) . .
Mo5 O34 Mo1 120.0(2) . .
P4 O35 Mo5 130.6(3) . .
P4 O35 Mo4 131.8(2) . .
Mo5 O35 Mo4 95.02(16) . .
P4 O37 Mo3 122.0(3) . .
Mo4 O41 Mo3 147.7(2) . .
Mo1 O42 Mo2 123.7(2) . .
P5 O43 Mo2 131.3(2) . .
P5 O43 Mo3 132.9(2) . .
Mo2 O43 Mo3 92.81(15) . .
P5 O44 Mo5 131.4(3) . .
P5 O44 Mo1 124.3(3) . .
Mo5 O44 Mo1 96.69(17) . .
P4 O45 Mo1 127.8(2) . .
P4 O45 Mo2 127.7(2) . .
Mo1 O45 Mo2 90.84(15) . .
P5 O46 Mo4 117.9(3) . .
Mo3 O48 Mo2 123.3(2) . .
Mo3 O49 Co2 155.3(3) . .
Mo15 O52 Mo11 125.0(3) . .
Mo14 O53 Co6 164.7(3) . .
P3 O58 Mo11 131.2(2) . .
P3 O58 Mo12 132.3(2) . .
Mo11 O58 Mo12 94.43(15) . .
Mo5 O61 Mo4 124.1(2) . .
Mo5 O62 Co1 162.1(3) . .
N4 C1 N1 112.6(6) . .
N4 C1 C2 123.1(6) . .
N1 C1 C2 124.2(6) . .
C5 C2 C3 119.9(7) . .
C5 C2 C1 119.2(6) . .
C3 C2 C1 120.9(7) . .
C2 C3 C4 118.7(8) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
N5 C4 C3 119.7(8) . .
N5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C2 C5 C6 119.6(8) . .
C2 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
N5 C6 C5 119.0(8) . .
N5 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
N6 C7 N9 112.5(6) . .
N6 C7 C8 123.8(6) . .
N9 C7 C8 123.6(6) . .
C9 C8 C12 120.5(6) . .
C9 C8 C7 120.1(6) . .
C12 C8 C7 119.2(6) . .
C8 C9 C10 118.9(7) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
N10 C10 C9 118.3(7) . .
N10 C10 H10 120.9 . .
C9 C10 H10 120.9 . .
N10 C11 C12 119.6(7) . .
N10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C11 C12 C8 118.4(7) . .
C11 C12 H12 120.8 . .
C8 C12 H12 120.8 . .
N14 C13 N12 112.0(6) . .
N14 C13 C14 123.2(6) . .
N12 C13 C14 124.4(6) . .
C15 C14 C17 119.0(6) . .
C15 C14 C13 121.4(6) . .
C17 C14 C13 119.4(6) . .
C16 C15 C14 118.3(6) . .
C16 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
N15 C16 C15 121.0(6) . .
N15 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C18 C17 C14 119.8(6) . .
C18 C17 H17 120.1 . .
C14 C17 H17 120.1 . .
N15 C18 C17 119.5(6) . .
N15 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C20 C19 C22 118.8(7) . .
C20 C19 C42 119.9(7) . .
C22 C19 C42 121.2(7) . .
C21 C20 C19 119.0(8) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
N25 C21 C20 120.3(8) . .
N25 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C23 C22 C19 120.1(7) . .
C23 C22 H22 119.9 . .
C19 C22 H22 119.9 . .
N25 C23 C22 119.5(8) . .
N25 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
N18 C24 N19 113.1(6) . .
N18 C24 C25 124.6(6) . .
N19 C24 C25 122.3(6) . .
C26 C25 C28 120.2(6) . .
C26 C25 C24 121.3(6) . .
C28 C25 C24 118.5(6) . .
C27 C26 C25 118.7(7) . .
C27 C26 H26 120.7 . .
C25 C26 H26 120.7 . .
N20 C27 C26 119.4(7) . .
N20 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
C29 C28 C25 118.5(7) . .
C29 C28 H28 120.8 . .
C25 C28 H28 120.8 . .
N20 C29 C28 119.7(7) . .
N20 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
N29 C30 N26 112.0(6) . .
N29 C30 C31 125.1(7) . .
N26 C30 C31 122.8(6) . .
C34 C31 C32 118.2(7) . .
C34 C31 C30 121.7(7) . .
C32 C31 C30 120.0(6) . .
C33 C32 C31 118.9(7) . .
C33 C32 H32 120.5 . .
C31 C32 H32 120.5 . .
N30 C33 C32 120.0(8) . .
N30 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C35 C34 C31 120.1(8) . .
C35 C34 H34 119.9 . .
C31 C34 H34 119.9 . .
N30 C35 C34 120.6(7) . .
N30 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C37 C36 P4 111.6(4) . .
C37 C36 H36A 109.3 . .
P4 C36 H36A 109.3 . .
C37 C36 H36B 109.3 . .
P4 C36 H36B 109.3 . .
H36A C36 H36B 108.0 . .
C36 C37 P2 113.8(5) . 1_545
C36 C37 H37A 108.8 . .
P2 C37 H37A 108.8 1_545 .
C36 C37 H37B 108.8 . .
P2 C37 H37B 108.8 1_545 .
H37A C37 H37B 107.7 . .
C38 C38 P5 110.3(7) 2_866 .
C38 C38 H38A 109.6 2_866 .
P5 C38 H38A 109.6 . .
C38 C38 H38B 109.6 2_866 .
P5 C38 H38B 109.6 . .
H38A C38 H38B 108.1 . .
C40 C39 P6 110.6(5) . .
C40 C39 H39A 109.5 . .
P6 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
P6 C39 H39B 109.5 . .
H39A C39 H39B 108.1 . .
C39 C40 P3 111.1(5) . .
C39 C40 H40A 109.4 . .
P3 C40 H40A 109.4 . .
C39 C40 H40B 109.4 . .
P3 C40 H40B 109.4 . .
H40A C40 H40B 108.0 . .
C41 C41 P1 111.3(6) 2_665 .
C41 C41 H41A 109.4 2_665 .
P1 C41 H41A 109.4 . .
C41 C41 H41B 109.4 2_665 .
P1 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
N24 C42 N22 112.3(6) . .
N24 C42 C19 125.4(7) . .
N22 C42 C19 122.3(6) . .
N2 N1 C1 103.5(5) . .
N3 N2 N1 109.6(5) . .
N3 N2 Co2 130.9(4) . .
N1 N2 Co2 119.1(4) . .
N4 N3 N2 109.9(5) . .
N4 N3 Co3 120.1(4) . .
N2 N3 Co3 128.4(4) . .
C1 N4 N3 104.4(5) . .
C4 N5 C6 123.1(7) . .
C4 N5 H5A 118.4 . .
C6 N5 H5A 118.4 . .
N7 N6 C7 104.4(5) . .
N6 N7 N8 109.2(5) . .
N6 N7 Co2 119.8(4) . .
N8 N7 Co2 129.9(4) . .
N9 N8 N7 110.2(5) . .
N9 N8 Co3 118.8(4) . .
N7 N8 Co3 130.4(4) . .
N8 N9 C7 103.8(5) . .
C11 N10 C10 124.3(6) . .
C11 N10 H10A 117.9 . .
C10 N10 H10A 117.9 . .
N12 N11 N13 109.5(5) . .
N12 N11 Co4 122.1(4) . .
N13 N11 Co4 128.4(4) . .
N11 N12 C13 104.4(5) . .
N14 N13 N11 109.1(5) . .
N14 N13 Co4 117.1(4) . 2_765
N11 N13 Co4 133.2(4) . 2_765
N13 N14 C13 105.0(5) . .
C16 N15 C18 122.4(6) . .
C16 N15 H15A 118.8 . .
C18 N15 H15A 118.8 . .
N17 N16 N19 109.1(5) . .
N17 N16 Co5 130.5(5) . .
N19 N16 Co5 120.2(4) . .
N18 N17 N16 108.6(6) . .
N18 N17 Co5 118.7(4) . 2_675
N16 N17 Co5 132.1(4) . 2_675
C24 N18 N17 105.2(5) . .
C24 N19 N16 104.0(6) . .
C29 N20 C27 123.6(6) . .
C29 N20 H20A 118.2 . .
C27 N20 H20A 118.2 . .
N23 N21 N22 109.3(5) . .
N23 N21 Co6 129.9(4) . .
N22 N21 Co6 118.7(4) . .
C42 N22 N21 104.3(5) . .
N21 N23 N24 109.0(5) . .
N21 N23 Co1 132.7(4) . 1_465
N24 N23 Co1 118.3(4) . 1_465
C42 N24 N23 105.1(6) . .
C21 N25 C23 122.3(7) . .
C21 N25 H25 118.9 . .
C23 N25 H25 118.9 . .
N27 N26 C30 104.5(6) . .
N28 N27 N26 109.6(6) . .
N28 N27 Co1 130.8(4) . 1_465
N26 N27 Co1 118.8(4) . 1_465
N27 N28 N29 108.9(5) . .
N27 N28 Co6 132.9(5) . .
N29 N28 Co6 117.8(4) . .
C30 N29 N28 104.9(6) . .
C33 N30 C35 122.0(7) . .
C33 N30 H30 119.0 . .
C35 N30 H30 119.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O59 1.706(5) .
Mo1 O36 1.706(5) .
Mo1 O42 1.878(5) .
Mo1 O34 1.959(5) .
Mo1 O44 2.298(4) .
Mo1 O45 2.344(4) .
Mo2 O40 1.696(5) .
Mo2 O39 1.696(5) .
Mo2 O42 1.941(4) .
Mo2 O48 1.944(4) .
Mo2 O43 2.220(4) .
Mo2 O45 2.382(4) .
Mo3 O38 1.699(4) .
Mo3 O49 1.717(4) .
Mo3 O48 1.904(4) .
Mo3 O41 1.924(4) .
Mo3 O37 2.243(4) .
Mo3 O43 2.451(4) .
Mo4 O57 1.695(5) .
Mo4 O47 1.698(5) .
Mo4 O41 1.907(4) .
Mo4 O61 1.959(5) .
Mo4 O35 2.377(4) .
Mo4 O46 2.387(5) .
Mo5 O60 1.696(6) .
Mo5 O62 1.725(6) .
Mo5 O61 1.899(5) .
Mo5 O34 1.955(5) .
Mo5 O44 2.237(5) .
Mo5 O35 2.244(4) .
Mo6 O50 1.707(5) .
Mo6 O63 1.722(5) .
Mo6 O3 1.906(4) .
Mo6 O5 1.913(4) .
Mo6 O7 2.178(4) .
Mo6 O4 2.423(4) .
Mo7 O14 1.694(4) .
Mo7 O18 1.723(5) .
Mo7 O3 1.910(5) .
Mo7 O12 1.918(4) .
Mo7 O1 2.235(4) .
Mo7 O7 2.459(4) .
Mo8 O17 1.703(5) .
Mo8 O13 1.707(5) .
Mo8 O12 1.861(4) .
Mo8 O11 1.965(4) .
Mo8 O2 2.348(4) .
Mo8 O10 2.380(5) .
Mo9 O9 1.708(5) .
Mo9 O15 1.724(4) .
Mo9 O11 1.901(4) .
Mo9 O8 1.940(4) .
Mo9 O6 2.256(4) .
Mo9 O2 2.262(4) .
Mo10 O16 1.697(5) .
Mo10 O51 1.704(5) .
Mo10 O5 1.909(4) .
Mo10 O8 1.967(4) .
Mo10 O4 2.279(4) .
Mo10 O6 2.281(4) .
Mo11 O56 1.700(5) .
Mo11 O55 1.708(6) .
Mo11 O52 1.917(5) .
Mo11 O24 1.937(5) .
Mo11 O58 2.217(4) .
Mo11 O21 2.428(4) .
Mo12 O25 1.711(5) .
Mo12 O26 1.719(5) .
Mo12 O24 1.893(5) .
Mo12 O27 1.918(5) .
Mo12 O23 2.252(5) .
Mo12 O58 2.380(4) .
Mo13 O28 1.699(5) .
Mo13 O19 1.713(5) .
Mo13 O27 1.864(5) .
Mo13 O30 1.955(5) .
Mo13 O22 2.351(4) .
Mo13 O29 2.407(5) .
Mo14 O20 1.710(5) .
Mo14 O53 1.723(5) .
Mo14 O30 1.902(5) .
Mo14 O33 1.933(5) .
Mo14 O22 2.239(4) .
Mo14 O31 2.240(4) .
Mo15 O54 1.707(5) .
Mo15 O32 1.708(5) .
Mo15 O52 1.894(5) .
Mo15 O33 1.955(4) .
Mo15 O31 2.301(5) .
Mo15 O21 2.306(4) .
Co1 O92 2.005(9) .
Co1 O62 2.044(6) .
Co1 O90 2.051(9) .
Co1 N27 2.114(7) 1_645
Co1 O91 2.119(7) .
Co1 N23 2.154(6) 1_645
Co2 O49 2.069(4) .
Co2 O93 2.073(4) .
Co2 O95 2.085(5) .
Co2 N7 2.101(5) .
Co2 N2 2.120(6) .
Co2 O94 2.154(5) .
Co3 O26 2.075(5) .
Co3 O96 2.082(5) .
Co3 N8 2.095(6) .
Co3 O98 2.109(4) .
Co3 O97 2.109(4) .
Co3 N3 2.120(5) .
Co4 O99 2.077(4) .
Co4 O100 2.083(5) .
Co4 O101 2.086(5) .
Co4 O15 2.098(4) .
Co4 N11 2.123(5) .
Co4 N13 2.144(5) 2_765
Co5 O18 2.041(5) .
Co5 N17 2.073(6) 2_675
Co5 O104 2.097(6) .
Co5 O103 2.108(6) .
Co5 N16 2.109(6) .
Co5 O102 2.112(5) .
Co6 O105 2.032(5) .
Co6 O107 2.061(5) .
Co6 O53 2.065(5) .
Co6 N21 2.121(6) .
Co6 O106 2.148(5) .
Co6 N28 2.166(5) .
P1 O1 1.523(4) .
P1 O4 1.544(4) .
P1 O2 1.546(4) .
P1 C41 1.790(6) .
P2 O23 1.517(5) .
P2 O21 1.528(5) .
P2 O22 1.548(5) .
P2 C37 1.793(7) 1_565
P3 O29 1.519(5) .
P3 O58 1.536(4) .
P3 O31 1.544(4) .
P3 C40 1.795(7) .
P4 O37 1.524(4) .
P4 O45 1.531(5) .
P4 O35 1.541(4) .
P4 C36 1.790(7) .
P5 O46 1.522(5) .
P5 O43 1.531(4) .
P5 O44 1.547(5) .
P5 C38 1.803(7) .
P6 O10 1.517(5) .
P6 O7 1.540(4) .
P6 O6 1.547(5) .
P6 C39 1.797(7) .
C1 N4 1.322(8) .
C1 N1 1.350(9) .
C1 C2 1.462(9) .
C2 C5 1.359(11) .
C2 C3 1.381(9) .
C3 C4 1.386(10) .
C3 H3 0.9500 .
C4 N5 1.312(12) .
C4 H4 0.9500 .
C5 C6 1.381(10) .
C5 H5 0.9500 .
C6 N5 1.337(11) .
C6 H6 0.9500 .
C7 N6 1.343(8) .
C7 N9 1.343(9) .
C7 C8 1.450(9) .
C8 C9 1.375(9) .
C8 C12 1.400(9) .
C9 C10 1.398(9) .
C9 H9 0.9500 .
C10 N10 1.346(10) .
C10 H10 0.9500 .
C11 N10 1.321(10) .
C11 C12 1.380(9) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 N14 1.327(8) .
C13 N12 1.339(8) .
C13 C14 1.462(9) .
C14 C15 1.399(9) .
C14 C17 1.413(9) .
C15 C16 1.387(10) .
C15 H15 0.9500 .
C16 N15 1.333(9) .
C16 H16 0.9500 .
C17 C18 1.371(9) .
C17 H17 0.9500 .
C18 N15 1.352(8) .
C18 H18 0.9500 .
C19 C20 1.401(10) .
C19 C22 1.402(10) .
C19 C42 1.461(10) .
C20 C21 1.372(11) .
C20 H20 0.9500 .
C21 N25 1.349(11) .
C21 H21 0.9500 .
C22 C23 1.364(10) .
C22 H22 0.9500 .
C23 N25 1.350(10) .
C23 H23 0.9500 .
C24 N18 1.307(9) .
C24 N19 1.321(8) .
C24 C25 1.462(9) .
C25 C26 1.389(10) .
C25 C28 1.396(9) .
C26 C27 1.379(9) .
C26 H26 0.9500 .
C27 N20 1.341(9) .
C27 H27 0.9500 .
C28 C29 1.381(9) .
C28 H28 0.9500 .
C29 N20 1.327(10) .
C29 H29 0.9500 .
C30 N29 1.329(8) .
C30 N26 1.342(9) .
C30 C31 1.457(10) .
C31 C34 1.392(10) .
C31 C32 1.415(11) .
C32 C33 1.385(10) .
C32 H32 0.9500 .
C33 N30 1.337(9) .
C33 H33 0.9500 .
C34 C35 1.357(10) .
C34 H34 0.9500 .
C35 N30 1.344(10) .
C35 H35 0.9500 .
C36 C37 1.538(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 P2 1.793(7) 1_545
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C38 1.529(12) 2_866
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.526(9) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C41 1.544(12) 2_665
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 N24 1.328(9) .
C42 N22 1.328(9) .
N1 N2 1.329(7) .
N2 N3 1.327(7) .
N3 N4 1.324(7) .
N5 H5A 0.8800 .
N6 N7 1.334(7) .
N7 N8 1.334(7) .
N8 N9 1.332(7) .
N10 H10A 0.8800 .
N11 N12 1.325(7) .
N11 N13 1.336(7) .
N13 N14 1.325(7) .
N13 Co4 2.144(5) 2_765
N15 H15A 0.8800 .
N16 N17 1.332(8) .
N16 N19 1.340(8) .
N17 N18 1.330(8) .
N17 Co5 2.073(6) 2_675
N20 H20A 0.8800 .
N21 N23 1.328(7) .
N21 N22 1.341(7) .
N23 N24 1.331(8) .
N23 Co1 2.154(6) 1_465
N25 H25 0.8800 .
N26 N27 1.337(8) .
N27 N28 1.329(8) .
N27 Co1 2.114(7) 1_465
N28 N29 1.344(8) .
N30 H30 0.8800 .
