#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:43:28 +0100 (jue 07 de nov de 2019) $
#$Revision: 224317 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/88/7048870.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_7048870
loop_
_publ_author_name
'Healy, Colm'
'Steuber, Friedrich W.'
'Wix, Paul'
'Macreadie, Lauren K.'
'Kathalikkattil, Amal Cherian'
'Schmitt, Wolfgang'
_publ_section_title
;
 Assembly, disassembly and reassembly: a "top-down" synthetic
 strategy towards hybrid, mixed-metal {Mo₁₀Co₆} POM
 clusters.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3018
_journal_page_last               3027
_journal_paper_doi               10.1039/c9dt00075e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C58 H96 Co6 Mo10 N4 O58 P6, 2(C16 H36 N)'
_chemical_formula_sum            'C90 H168 Co6 Mo10 N6 O58 P6'
_chemical_formula_weight         3761.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.8360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7038(18)
_cell_length_b                   24.446(2)
_cell_length_c                   28.467(3)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.188
_cell_measurement_theta_min      2.244
_cell_volume                     14208(2)
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_reduction        'SAINT V8.35A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            55974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         1.521
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0605 before and 0.0443 after correction. The Ratio of minimum to maximum transmission is 0.7921. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_description       fragment
_exptl_crystal_F_000             7544
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.930
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         17629
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0902P)²+146.7333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1956
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11589
_reflns_number_total             17629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00075e2.cif
_cod_data_source_block           ch764_a
_cod_depositor_comments
'Adding full bibliography for 7048870--7048879.cif.'
_cod_database_code               7048870
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.752
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H0CA_$1-H0CA_$2
 2 with sigma of 0.02
 H0CA-H0CA_$3
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1AA) = Uanis(C2AA) = Uanis(C7BA) = Uanis(C3AA) = Uanis(C14)
Uanis(N2A) = Uanis(C0AB) = Uanis(C27A) = Uanis(C02H) = Uanis(C02C) = Uanis(C25)
Uanis(N2) = Uanis(C0AA) = Uanis(C27) = Uanis(C02G) = Uanis(C02B) = Uanis(C25A)
Uanis(C7AA) = Uanis(C8AA) = Uanis(C9AA) = Uanis(C0BA) = Uanis(C1BA) =
Uanis(C2BA)
Uanis(C5BA) = Uanis(C40)
Uanis(N1AA) = Uanis(C3) = Uanis(C6BA) = Uanis(C5BA) = Uanis(C40)
Uanis(N1AA) = Uanis(C1AA) = Uanis(C39) = Uanis(C4BA) = Uanis(C8BA)
4. Rigid body (RIGU) restrains
 C4AA, C5AA, C9BA, C0CA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C25A)=Sof(H25A)=Sof(N2A)=Sof(C0AB)=Sof(H0AB)=Sof(C27A)=Sof(H27C)=
 Sof(C02H)=Sof(H02H)=Sof(C02C)=Sof(H02C)=1-FVAR(1)
 Sof(N2)=Sof(C0AA)=Sof(H0AA)=Sof(C27)=Sof(H27)=Sof(C02G)=Sof(H02G)=Sof(C02B)=
 Sof(H02B)=Sof(C25)=Sof(H25)=FVAR(1)
6.a Rotating group:
 O26(H26A,H26B), O27(H27A,H27B), O5(H5A,H5B)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2AA(H2AA,H2AB), C3AA(H3AA,H3AB), C39(H39A,H39B), C1AA(H1AA,
 H1AB), C6BA(H6BA,H6BB), C5BA(H5BA,H), C7BA(H7BA,H7BB), C4BA(H4BA,H4BB),
 C4AA(H4AA,H4AB), C5AA(H5AA,H5AB), C9BA(H9BA,H9BB)
6.c Me refined with riding coordinates:
 C0CA(H0CA,H0CB,H0CC)
6.d Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C27(H27), C02G(H02G), C02B(H02B), C25A(H25A), C22(H22), C21(H21),
 C24(H24), C23(H23), C20(H20), C0AB(H0AB), C27A(H27C), C02H(H02H), C02C(H02C),
 C25(H25), C9AA(H9AA), C0BA(H0BA), C1BA(H1BA), C2BA(H2BA), C8AA(H8AA)
6.e Fitted hexagon refined as free rotating group:
 N2(C0AA,C27,C02G,C02B,C25A), N2A(C0AB,C27A,C02H,C02C,C25), C9AA(C0BA,C1BA,
 C2BA,C7AA,C8AA)
6.f Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C),
 C9(H9A,H9B,H9C), C5(H5C,H5D,H5E), C3BA(H3BA,H3BB,H3BC), C1(H1A,H1B,H1C),
 C4(H4A,H4B,H4C), C14(H14A,H14B,H14C), C40(H40A,H40B,H40C), C8BA(H8BA,H8BB,H8BC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo5 Mo 0.24172(3) 0.27788(2) 0.58134(2) 0.02459(13) Uani 1 1 d . . . . .
Mo1 Mo 0.33206(3) 0.07549(3) 0.42107(2) 0.03221(15) Uani 1 1 d . . . . .
Mo3 Mo 0.25044(3) 0.25340(3) 0.29187(2) 0.03166(15) Uani 1 1 d . . . . .
Mo4 Mo 0.37619(3) 0.31529(3) 0.37457(2) 0.03277(15) Uani 1 1 d . . . . .
Mo2 Mo 0.22744(3) 0.12515(3) 0.31487(2) 0.03425(15) Uani 1 1 d . . . . .
Co3 Co 0.38729(4) 0.23633(4) 0.55032(3) 0.0276(2) Uani 1 1 d . . . . .
Co2 Co 0.27055(5) 0.39958(4) 0.41450(3) 0.0362(2) Uani 1 1 d . . . . .
Co1 Co 0.20608(6) 0.05358(5) 0.47780(4) 0.0424(3) Uani 1 1 d . . . . .
P3 P 0.40286(9) 0.35063(8) 0.49277(6) 0.0319(4) Uani 1 1 d . . . . .
P2 P 0.35504(9) 0.10521(8) 0.53957(6) 0.0310(4) Uani 1 1 d . . . . .
P1 P 0.38769(9) 0.17812(8) 0.36622(7) 0.0341(4) Uani 1 1 d . . . . .
O12 O 0.4109(2) 0.2342(2) 0.38793(18) 0.0356(11) Uani 1 1 d . . . . .
O2 O 0.3647(2) 0.1126(2) 0.48833(17) 0.0318(10) Uani 1 1 d . . . . .
O25 O 0.3215(2) 0.26139(19) 0.58571(16) 0.0269(9) Uani 1 1 d . . . . .
O24 O 0.2149(2) 0.23298(19) 0.62057(16) 0.0288(10) Uani 1 1 d . . . . .
O16 O 0.3335(3) 0.2902(2) 0.30900(17) 0.0365(11) Uani 1 1 d . . . . .
O13 O 0.1976(2) 0.1998(2) 0.30876(17) 0.0343(11) Uani 1 1 d . . . . .
O3 O 0.3751(2) 0.1577(2) 0.56939(16) 0.0335(11) Uani 1 1 d . . . . .
O11 O 0.3180(2) 0.1807(2) 0.32628(17) 0.0331(11) Uani 1 1 d . . . . .
O26 O 0.4453(2) 0.2106(2) 0.50633(18) 0.0363(11) Uani 1 1 d . . . . .
H26A H 0.4428 0.2348 0.4826 0.055 Uiso 1 1 d GR . . . .
H26B H 0.4311 0.1787 0.4921 0.055 Uiso 1 1 d GR . . . .
O1 O 0.2843(2) 0.0897(2) 0.53350(17) 0.0328(10) Uani 1 1 d . . . . .
O10 O 0.3903(2) 0.1390(2) 0.40872(17) 0.0351(11) Uani 1 1 d . . . . .
O22 O 0.1919(2) 0.27013(19) 0.52005(15) 0.0280(10) Uani 1 1 d . . . . .
O14 O 0.2415(3) 0.2363(2) 0.23228(18) 0.0401(12) Uani 1 1 d . . . . .
O7 O 0.2937(3) 0.0737(2) 0.35124(17) 0.0375(12) Uani 1 1 d . . . . .
O6 O 0.2721(3) 0.0428(2) 0.43822(18) 0.0372(11) Uani 1 1 d . . . . .
O17 O 0.4026(2) 0.3115(2) 0.44980(17) 0.0338(11) Uani 1 1 d . . . . .
O21 O 0.4012(3) 0.3166(2) 0.53661(17) 0.0366(11) Uani 1 1 d . . . . .
O15 O 0.2004(3) 0.3086(2) 0.28685(17) 0.0358(11) Uani 1 1 d . . . . .
O20 O 0.3461(3) 0.3916(2) 0.47725(18) 0.0404(12) Uani 1 1 d . . . . .
O27 O 0.1927(3) 0.3609(2) 0.36958(17) 0.0355(11) Uani 1 1 d . . . . .
H27A H 0.2006 0.3385 0.3489 0.053 Uiso 1 1 d GR . . . .
H27B H 0.1631 0.3489 0.3811 0.053 Uiso 1 1 d GR . . . .
O18 O 0.3290(3) 0.3729(2) 0.37414(17) 0.0359(11) Uani 1 1 d . . . . .
O23 O 0.2392(2) 0.3487(2) 0.60017(16) 0.0311(10) Uani 1 1 d . . . . .
O19 O 0.4455(3) 0.3408(3) 0.36867(19) 0.0450(14) Uani 1 1 d . . . . .
O8 O 0.1602(3) 0.0959(2) 0.3215(2) 0.0431(13) Uani 1 1 d . . . . .
O4 O 0.3894(3) 0.0266(2) 0.4289(2) 0.0444(13) Uani 1 1 d . . . . .
O9 O 0.2234(3) 0.1091(2) 0.25599(19) 0.0475(14) Uani 1 1 d . . . . .
O5 O 0.1587(3) 0.1088(2) 0.42605(19) 0.0453(14) Uani 1 1 d . . . . .
H5A H 0.1863 0.1258 0.4140 0.068 Uiso 1 1 d GR . . . .
H5B H 0.1399 0.1337 0.4393 0.068 Uiso 1 1 d GR . . . .
N1 N 0.1396(4) -0.0062(3) 0.4257(2) 0.0470(17) Uani 1 1 d . . . . .
C10 C 0.4795(4) 0.3884(3) 0.5100(3) 0.0377(17) Uani 1 1 d . . . . .
N2 N 0.4697(5) 0.2522(5) 0.6157(4) 0.055(2) Uani 0.513(9) 1 d . . P A -1
C0AA C 0.4640(4) 0.2937(5) 0.6474(4) 0.055(2) Uani 0.513(9) 1 d G . P A -1
H0AA H 0.4219 0.3067 0.6454 0.065 Uiso 0.513(9) 1 calc R . P A -1
C27 C 0.5199(5) 0.3160(5) 0.6821(4) 0.055(2) Uani 0.513(9) 1 d G . P A -1
H27 H 0.5160 0.3443 0.7038 0.065 Uiso 0.513(9) 1 calc R . P A -1
C02G C 0.5814(4) 0.2969(5) 0.6851(4) 0.055(2) Uani 0.513(9) 1 d G . P A -1
H02G H 0.6196 0.3122 0.7088 0.065 Uiso 0.513(9) 1 calc R . P A -1
C02B C 0.5871(4) 0.2555(5) 0.6534(4) 0.055(2) Uani 0.513(9) 1 d G . P A -1
H02B H 0.6291 0.2424 0.6554 0.065 Uiso 0.513(9) 1 calc R . P A -1
C25A C 0.5312(6) 0.2331(5) 0.6187(4) 0.055(2) Uani 0.487(9) 1 d G . P A -1
H25A H 0.5351 0.2048 0.5970 0.065 Uiso 0.487(9) 1 calc R . P A -1
C12 C 0.4910(4) 0.4191(4) 0.5594(3) 0.0448(19) Uani 1 1 d . . . . .
H12A H 0.4546 0.4445 0.5556 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.5321 0.4396 0.5681 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.4935 0.3927 0.5859 0.067 Uiso 1 1 calc GR . . . .
C11 C 0.4745(5) 0.4313(4) 0.4695(3) 0.052(2) Uani 1 1 d . . . . .
H11A H 0.4723 0.4128 0.4384 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.5131 0.4551 0.4803 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.4349 0.4533 0.4637 0.078 Uiso 1 1 calc GR . . . .
C2 C 0.4430(4) 0.1525(4) 0.3357(3) 0.049(2) Uani 1 1 d . . . . .
C8 C 0.4122(5) 0.0460(4) 0.6260(3) 0.052(2) Uani 1 1 d . . . . .
H8A H 0.4273 0.0805 0.6437 0.078 Uiso 1 1 calc GR . . . .
H8B H 0.4419 0.0164 0.6429 0.078 Uiso 1 1 calc GR . . . .
H8C H 0.3679 0.0379 0.6258 0.078 Uiso 1 1 calc GR . . . .
C6 C 0.4115(4) 0.0511(3) 0.5721(3) 0.0428(19) Uani 1 1 d . . . . .
C7 C 0.3910(5) -0.0041(3) 0.5460(3) 0.054(2) Uani 1 1 d . . . . .
H7A H 0.3457 -0.0122 0.5435 0.081 Uiso 1 1 calc GR . . . .
H7B H 0.4200 -0.0329 0.5655 0.081 Uiso 1 1 calc GR . . . .
H7C H 0.3941 -0.0026 0.5125 0.081 Uiso 1 1 calc GR . . . .
C9 C 0.5342(4) 0.3490(4) 0.5141(4) 0.063(3) Uani 1 1 d . . . . .
H9A H 0.5344 0.3201 0.5381 0.095 Uiso 1 1 calc GR . . . .
H9B H 0.5762 0.3685 0.5256 0.095 Uiso 1 1 calc GR . . . .
H9C H 0.5278 0.3326 0.4814 0.095 Uiso 1 1 calc GR . . . .
C5 C 0.4805(4) 0.0669(4) 0.5727(3) 0.055(2) Uani 1 1 d . . . . .
H5C H 0.4807 0.0688 0.5383 0.083 Uiso 1 1 calc GR . . . .
H5D H 0.5122 0.0394 0.5913 0.083 Uiso 1 1 calc GR . . . .
H5E H 0.4925 0.1027 0.5888 0.083 Uiso 1 1 calc GR . . . .
C3BA C 0.5124(5) 0.1523(5) 0.3732(4) 0.066(3) Uani 1 1 d . . . . .
H3BA H 0.5258 0.1898 0.3839 0.099 Uiso 1 1 calc GR . . . .
H3BB H 0.5423 0.1367 0.3576 0.099 Uiso 1 1 calc GR . . . .
H3BC H 0.5137 0.1301 0.4023 0.099 Uiso 1 1 calc GR . . . .
C1 C 0.4383(6) 0.1916(5) 0.2916(4) 0.073(3) Uani 1 1 d . . . . .
H1A H 0.3939 0.1901 0.2671 0.109 Uiso 1 1 calc GR . . . .
H1B H 0.4698 0.1802 0.2758 0.109 Uiso 1 1 calc GR . . . .
H1C H 0.4481 0.2290 0.3042 0.109 Uiso 1 1 calc GR . . . .
C4 C 0.4234(6) 0.0939(5) 0.3171(4) 0.071(3) Uani 1 1 d . . . . .
H4A H 0.4295 0.0696 0.3457 0.106 Uiso 1 1 calc GR . . . .
H4B H 0.4508 0.0813 0.2980 0.106 Uiso 1 1 calc GR . . . .
H4C H 0.3773 0.0933 0.2956 0.106 Uiso 1 1 calc GR . . . .
C22 C 0.0512(7) -0.0761(6) 0.3572(5) 0.082(4) Uani 1 1 d . . . . .
H22 H 0.0203 -0.0994 0.3343 0.099 Uiso 1 1 calc R . . . .
C21 C 0.0650(6) -0.0237(6) 0.3414(5) 0.084(4) Uani 1 1 d . . . . .
H21 H 0.0444 -0.0107 0.3083 0.101 Uiso 1 1 calc R . . . .
C24 C 0.1273(6) -0.0573(5) 0.4387(4) 0.074(3) Uani 1 1 d . . . . .
H24 H 0.1501 -0.0692 0.4719 0.089 Uiso 1 1 calc R . . . .
C23 C 0.0833(7) -0.0935(6) 0.4067(4) 0.083(4) Uani 1 1 d . . . . .
H23 H 0.0753 -0.1286 0.4177 0.100 Uiso 1 1 calc R . . . .
C20 C 0.1105(7) 0.0071(5) 0.3777(4) 0.078(3) Uani 1 1 d . . . . .
H20 H 0.1224 0.0413 0.3674 0.094 Uiso 1 1 calc R . . . .
N2A N 0.4611(6) 0.2385(8) 0.6231(3) 0.073(3) Uani 0.487(9) 1 d . . P A -2
C0AB C 0.4417(4) 0.2371(8) 0.6649(4) 0.073(3) Uani 0.487(9) 1 d G . P A -2
H0AB H 0.3966 0.2400 0.6611 0.088 Uiso 0.487(9) 1 calc R . P A -2
C27A C 0.4883(6) 0.2314(7) 0.7122(4) 0.073(3) Uani 0.487(9) 1 d G . P A -2
H27C H 0.4750 0.2304 0.7408 0.088 Uiso 0.487(9) 1 calc R . P A -2
C02H C 0.5542(5) 0.2272(7) 0.7178(3) 0.073(3) Uani 0.487(9) 1 d G . P A -2
H02H H 0.5861 0.2233 0.7502 0.088 Uiso 0.487(9) 1 calc R . P A -2
C02C C 0.5737(5) 0.2286(8) 0.6760(5) 0.073(3) Uani 0.487(9) 1 d G . P A -2
H02C H 0.6188 0.2258 0.6799 0.088 Uiso 0.487(9) 1 calc R . P A -2
C25 C 0.5271(6) 0.2343(8) 0.6287(4) 0.073(3) Uani 0.513(9) 1 d G . P A -2
H25 H 0.5404 0.2353 0.6002 0.088 Uiso 0.513(9) 1 calc R . P A -2
O0AA O 0.2659(3) 0.4780(2) 0.3980(2) 0.0505(15) Uani 1 1 d . . . . .
C6AA C 0.2688(6) 0.5156(4) 0.4285(4) 0.060(3) Uani 1 1 d . . . . .
O1AA O 0.2832(4) 0.5103(3) 0.4749(2) 0.0615(18) Uani 1 1 d . . . . .
C3 C 0.2106(9) -0.0457(7) 0.2903(6) 0.1161(19) Uani 1 1 d . . . . .
H3A H 0.2314 -0.0107 0.3048 0.139 Uiso 1 1 calc R . . . .
H3B H 0.1726 -0.0512 0.3016 0.139 Uiso 1 1 calc R . . . .
C2AA C 0.2863(10) -0.0828(8) 0.3682(6) 0.138(4) Uani 1 1 d . . . . .
H2AA H 0.3114 -0.0482 0.3756 0.165 Uiso 1 1 calc R . . . .
H2AB H 0.2496 -0.0792 0.3813 0.165 Uiso 1 1 calc R . . . .
C14 C 0.3838(10) -0.1634(8) 0.4856(6) 0.138(4) Uani 1 1 d . . . . .
H14A H 0.3863 -0.1943 0.4645 0.207 Uiso 1 1 calc GR . . . .
H14B H 0.3613 -0.1748 0.5086 0.207 Uiso 1 1 calc GR . . . .
H14C H 0.4281 -0.1509 0.5048 0.207 Uiso 1 1 calc GR . . . .
N1AA N 0.2572(7) -0.0892(6) 0.3112(5) 0.1161(19) Uani 1 1 d . . . . .
C3AA C 0.3472(10) -0.1183(8) 0.4540(6) 0.138(4) Uani 1 1 d . . . . .
H3AA H 0.3733 -0.0844 0.4635 0.165 Uiso 1 1 calc R . . . .
H3AB H 0.3058 -0.1127 0.4609 0.165 Uiso 1 1 calc R . . . .
C39 C 0.1690(8) -0.1529(7) 0.3230(6) 0.1161(19) Uani 1 1 d . . . . .
H39A H 0.1911 -0.1580 0.3594 0.139 Uiso 1 1 calc R . . . .
H39B H 0.1399 -0.1206 0.3180 0.139 Uiso 1 1 calc R . . . .
C40 C 0.0998(8) 0.0051(7) 0.1640(6) 0.1161(19) Uani 1 1 d . . . . .
H40A H 0.0780 -0.0275 0.1460 0.174 Uiso 1 1 calc GR . . . .
H40B H 0.1368 0.0148 0.1533 0.174 Uiso 1 1 calc GR . . . .
H40C H 0.0686 0.0356 0.1568 0.174 Uiso 1 1 calc GR . . . .
C1AA C 0.2196(8) -0.1434(7) 0.2980(6) 0.1161(19) Uani 1 1 d . . . . .
H1AA H 0.1973 -0.1448 0.2614 0.139 Uiso 1 1 calc R . . . .
H1AB H 0.2516 -0.1738 0.3072 0.139 Uiso 1 1 calc R . . . .
C6BA C 0.1850(9) -0.0396(7) 0.2343(6) 0.1161(19) Uani 1 1 d . . . . .
H6BA H 0.2187 -0.0219 0.2232 0.139 Uiso 1 1 calc R . . . .
H6BB H 0.1757 -0.0762 0.2187 0.139 Uiso 1 1 calc R . . . .
C5BA C 0.1237(9) -0.0059(7) 0.2178(6) 0.1161(19) Uani 1 1 d . . . . .
H5BA H 0.0891 -0.0253 0.2267 0.139 Uiso 1 1 calc R . . . .
H H 0.1322 0.0293 0.2360 0.139 Uiso 1 1 calc R . . . .
C7BA C 0.3302(10) -0.1281(8) 0.3962(6) 0.138(4) Uani 1 1 d . . . . .
H7BA H 0.3709 -0.1286 0.3879 0.165 Uiso 1 1 calc R . . . .
H7BB H 0.3079 -0.1637 0.3866 0.165 Uiso 1 1 calc R . . . .
C4BA C 0.1294(9) -0.2025(7) 0.3011(6) 0.1161(19) Uani 1 1 d . . . . .
H4BA H 0.0988 -0.1932 0.2674 0.139 Uiso 1 1 calc R . . . .
H4BB H 0.1593 -0.2313 0.2971 0.139 Uiso 1 1 calc R . . . .
C8BA C 0.0920(8) -0.2246(7) 0.3305(6) 0.1161(19) Uani 1 1 d . . . . .
H8BA H 0.0459 -0.2140 0.3152 0.174 Uiso 1 1 calc GR . . . .
H8BB H 0.1092 -0.2100 0.3646 0.174 Uiso 1 1 calc GR . . . .
H8BC H 0.0955 -0.2645 0.3316 0.174 Uiso 1 1 calc GR . . . .
C9AA C 0.2484(8) 0.6699(3) 0.4248(4) 0.173(4) Uani 1 1 d . . . . .
H9AA H 0.2478 0.6989 0.4469 0.208 Uiso 1 1 calc R . . . .
C0BA C 0.2445(9) 0.6813(3) 0.3761(4) 0.173(4) Uani 1 1 d G . . . .
H0BA H 0.2414 0.7182 0.3648 0.208 Uiso 1 1 calc R . . . .
C1BA C 0.2453(8) 0.6389(4) 0.3438(3) 0.173(4) Uani 1 1 d G . . . .
H1BA H 0.2427 0.6467 0.3105 0.208 Uiso 1 1 calc R . . . .
C2BA C 0.2500(9) 0.5850(3) 0.3602(4) 0.173(4) Uani 1 1 d G . . . .
H2BA H 0.2505 0.5560 0.3381 0.208 Uiso 1 1 calc R . . . .
C7AA C 0.2538(9) 0.5736(3) 0.4089(4) 0.173(4) Uani 1 1 d G . . . .
C8AA C 0.2530(9) 0.6160(4) 0.4412(3) 0.173(4) Uani 1 1 d G . . . .
H8AA H 0.2556 0.6082 0.4745 0.208 Uiso 1 1 calc R . . . .
C4AA C 0.3073(8) -0.0922(6) 0.2865(7) 0.110(6) Uani 1 1 d . U . . .
H4AA H 0.2847 -0.0981 0.2503 0.132 Uiso 1 1 calc R . . . .
H4AB H 0.3353 -0.1245 0.2996 0.132 Uiso 1 1 calc R . . . .
C5AA C 0.3514(10) -0.0421(8) 0.2931(8) 0.144(7) Uani 1 1 d . U . . .
H5AA H 0.3810 -0.0397 0.3282 0.173 Uiso 1 1 calc R . . . .
H5AB H 0.3243 -0.0086 0.2851 0.173 Uiso 1 1 calc R . . . .
C9BA C 0.3936(11) -0.0469(9) 0.2568(9) 0.165(8) Uani 1 1 d . U . . .
H9BA H 0.3652 -0.0429 0.2215 0.199 Uiso 1 1 calc R . . . .
H9BB H 0.4280 -0.0184 0.2648 0.199 Uiso 1 1 calc R . . . .
C0CA C 0.4210(4) -0.0981(11) 0.2654(11) 0.221(11) Uani 1 1 d . U . . .
H0CA H 0.4478 -0.1038 0.2441 0.332 Uiso 1 1 calc DR . . . .
H0CB H 0.4486 -0.1014 0.3005 0.332 Uiso 1 1 calc R . . . .
H0CC H 0.3862 -0.1257 0.2575 0.332 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'
H H 0.0000 0.0000 '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'
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'
P P 0.1023 0.0942 '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
O25 Mo5 O24 109.8(2) . .
O25 Mo5 O23 109.2(2) . .
O24 Mo5 O23 110.4(2) . .
O22 Mo5 O25 108.3(2) . .
O22 Mo5 O24 109.7(2) . .
O22 Mo5 O23 109.4(2) . .
O2 Mo1 O10 77.89(19) . .
O2 Mo1 O23 83.02(17) . 7_556
O10 Mo1 O23 75.88(18) . 7_556
O7 Mo1 O2 154.5(2) . .
O7 Mo1 O10 85.2(2) . .
O7 Mo1 O23 74.32(19) . 7_556
O6 Mo1 O2 89.7(2) . .
O6 Mo1 O10 159.8(2) . .
O6 Mo1 O7 100.5(2) . .
O6 Mo1 O23 86.9(2) . 7_556
O4 Mo1 O2 100.8(2) . .
O4 Mo1 O10 94.9(3) . .
O4 Mo1 O7 99.5(2) . .
O4 Mo1 O6 103.1(3) . .
O4 Mo1 O23 169.2(2) . 7_556
O16 Mo3 O24 74.45(18) . 7_556
O16 Mo3 O11 81.2(2) . .
O13 Mo3 O24 80.49(18) . 7_556
O13 Mo3 O16 148.1(2) . .
O13 Mo3 O11 73.3(2) . .
O11 Mo3 O24 74.43(16) . 7_556
O14 Mo3 O24 167.4(2) . 7_556
O14 Mo3 O16 98.5(2) . .
O14 Mo3 O13 102.1(2) . .
O14 Mo3 O11 94.4(2) . .
O14 Mo3 O15 104.9(2) . .
O15 Mo3 O24 86.74(19) . 7_556
O15 Mo3 O16 99.6(2) . .
O15 Mo3 O13 98.3(2) . .
O15 Mo3 O11 160.30(19) . .
O12 Mo4 O24 76.89(18) . 7_556
O16 Mo4 O12 84.1(2) . .
O16 Mo4 O24 75.76(19) . 7_556
O16 Mo4 O17 154.5(2) . .
O17 Mo4 O12 79.1(2) . .
O17 Mo4 O24 81.74(17) . 7_556
O18 Mo4 O12 159.4(2) . .
O18 Mo4 O24 84.4(2) . 7_556
O18 Mo4 O16 99.6(2) . .
O18 Mo4 O17 90.0(2) . .
O19 Mo4 O12 95.1(3) . .
O19 Mo4 O24 171.2(2) . 7_556
O19 Mo4 O16 100.2(2) . .
O19 Mo4 O17 100.4(2) . .
O19 Mo4 O18 104.1(3) . .
O13 Mo2 O11 72.58(19) . .
O13 Mo2 O7 146.6(2) . .
O13 Mo2 O23 79.22(18) . 7_556
O11 Mo2 O23 75.37(16) . 7_556
O7 Mo2 O11 82.2(2) . .
O7 Mo2 O23 73.31(18) . 7_556
O8 Mo2 O13 97.7(2) . .
O8 Mo2 O11 162.5(2) . .
O8 Mo2 O7 100.3(3) . .
O8 Mo2 O23 88.7(2) . 7_556
O8 Mo2 O9 104.8(3) . .
O9 Mo2 O13 103.1(2) . .
O9 Mo2 O11 91.8(2) . .
O9 Mo2 O7 99.2(2) . .
O9 Mo2 O23 165.7(2) . 7_556
O25 Co3 O26 173.49(18) . .
O25 Co3 O22 90.54(17) . 7_556
O25 Co3 N2 91.9(3) . .
O25 Co3 N2A 86.3(4) . .
O3 Co3 O25 88.65(19) . .
O3 Co3 O26 92.0(2) . .
O3 Co3 O22 92.50(18) . 7_556
O3 Co3 O21 175.80(19) . .
O3 Co3 N2 94.9(4) . .
O3 Co3 N2A 83.6(5) . .
O26 Co3 O22 82.95(18) . 7_556
O21 Co3 O25 88.9(2) . .
O21 Co3 O26 90.9(2) . .
O21 Co3 O22 90.92(19) . 7_556
O21 Co3 N2 81.8(4) . .
O21 Co3 N2A 92.9(5) . .
N2 Co3 O26 94.5(4) . .
N2 Co3 O22 172.2(4) . 7_556
N2A Co3 O26 100.2(4) . .
N2A Co3 O22 175.1(4) . 7_556
O20 Co2 O1 82.9(2) . 7_556
O20 Co2 O18 89.7(2) . .
O27 Co2 O1 87.3(2) . 7_556
O27 Co2 O20 143.0(2) . .
O27 Co2 O18 92.3(2) . .
O18 Co2 O1 167.0(2) . 7_556
O0AA Co2 O1 92.8(2) . 7_556
O0AA Co2 O20 105.7(3) . .
O0AA Co2 O27 110.4(2) . .
O0AA Co2 O18 99.5(2) . .
O1 Co1 O6 86.25(19) . .
O1 Co1 O20 76.47(19) . 7_556
O1 Co1 N1 163.8(2) . .
O6 Co1 O20 152.2(2) . 7_556
O6 Co1 N1 88.1(2) . .
O5 Co1 O1 110.8(2) . .
O5 Co1 O6 87.9(2) . .
O5 Co1 O20 78.3(2) . 7_556
O5 Co1 N1 84.2(3) . .
O5 Co1 O1AA 157.4(3) . 7_556
N1 Co1 O20 114.0(2) . 7_556
O1AA Co1 O1 86.6(2) 7_556 .
O1AA Co1 O6 108.2(3) 7_556 .
O1AA Co1 O20 92.6(2) 7_556 7_556
O1AA Co1 N1 80.7(3) 7_556 .
O17 P3 C10 106.5(3) . .
O21 P3 O17 108.5(3) . .
O21 P3 O20 110.9(3) . .
O21 P3 C10 109.4(3) . .
O20 P3 O17 112.9(3) . .
O20 P3 C10 108.5(4) . .
O2 P2 C6 106.2(3) . .
O3 P2 O2 108.9(3) . .
O3 P2 O1 110.9(3) . .
O3 P2 C6 108.2(3) . .
O1 P2 O2 111.8(3) . .
O1 P2 C6 110.6(4) . .
O12 P1 O11 111.5(3) . .
O12 P1 O10 109.0(3) . .
O12 P1 C2 108.9(4) . .
O11 P1 C2 107.6(3) . .
O10 P1 O11 111.7(3) . .
O10 P1 C2 108.1(4) . .
P1 O12 Mo4 136.6(3) . .
P2 O2 Mo1 136.4(3) . .
Mo5 O25 Co3 148.8(2) . .
Mo5 O24 Mo3 120.9(2) . 7_556
Mo5 O24 Mo4 143.2(2) . 7_556
Mo4 O24 Mo3 88.96(15) 7_556 7_556
Mo4 O16 Mo3 120.4(2) . .
Mo3 O13 Mo2 117.5(3) . .
P2 O3 Co3 133.3(3) . .
Mo3 O11 Mo2 90.31(17) . .
P1 O11 Mo3 131.6(3) . .
P1 O11 Mo2 130.3(3) . .
Co3 O26 H26A 110.6 . .
Co3 O26 H26B 110.1 . .
H26A O26 H26B 108.5 . .
Co1 O1 Co2 94.3(2) . 7_556
P2 O1 Co2 130.0(3) . 7_556
P2 O1 Co1 135.7(3) . .
P1 O10 Mo1 137.0(3) . .
Mo5 O22 Co3 167.6(3) . 7_556
Mo1 O7 Mo2 122.4(3) . .
Mo1 O6 Co1 143.2(3) . .
P3 O17 Mo4 136.9(3) . .
P3 O21 Co3 137.2(3) . .
Co2 O20 Co1 91.8(2) . 7_556
P3 O20 Co2 131.5(3) . .
P3 O20 Co1 133.9(3) . 7_556
Co2 O27 H27A 114.8 . .
Co2 O27 H27B 119.8 . .
H27A O27 H27B 113.0 . .
Mo4 O18 Co2 135.8(3) . .
Mo5 O23 Mo1 139.1(2) . 7_556
Mo5 O23 Mo2 121.9(2) . 7_556
Mo1 O23 Mo2 89.80(16) 7_556 7_556
Co1 O5 H5A 110.7 . .
Co1 O5 H5B 110.1 . .
H5A O5 H5B 108.4 . .
C24 N1 Co1 124.4(7) . .
C20 N1 Co1 119.7(7) . .
C20 N1 C24 115.8(9) . .
C12 C10 P3 110.2(5) . .
C12 C10 C11 107.7(7) . .
C11 C10 P3 108.6(6) . .
C9 C10 P3 108.7(6) . .
C9 C10 C12 111.3(7) . .
C9 C10 C11 110.4(7) . .
C0AA N2 Co3 117.8(6) . .
C0AA N2 C25A 120.0 . .
C25A N2 Co3 119.7(6) . .
N2 C0AA H0AA 120.0 . .
N2 C0AA C27 120.0 . .
C27 C0AA H0AA 120.0 . .
C0AA C27 H27 120.0 . .
C02G C27 C0AA 120.0 . .
C02G C27 H27 120.0 . .
C27 C02G H02G 120.0 . .
C27 C02G C02B 120.0 . .
C02B C02G H02G 120.0 . .
C02G C02B H02B 120.0 . .
C25A C02B C02G 120.0 . .
C25A C02B H02B 120.0 . .
N2 C25A H25A 120.0 . .
C02B C25A N2 120.0 . .
C02B C25A H25A 120.0 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C3BA C2 P1 108.9(6) . .
C3BA C2 C1 110.4(8) . .
C3BA C2 C4 109.3(9) . .
C1 C2 P1 107.5(6) . .
C4 C2 P1 109.6(6) . .
C4 C2 C1 111.1(8) . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
C8 C6 P2 110.0(5) . .
C8 C6 C5 109.2(7) . .
C7 C6 P2 111.0(6) . .
C7 C6 C8 108.4(7) . .
C7 C6 C5 110.4(7) . .
C5 C6 P2 107.8(6) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C10 C9 H9A 109.5 . .
C10 C9 H9B 109.5 . .
C10 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C5 H5C 109.5 . .
C6 C5 H5D 109.5 . .
C6 C5 H5E 109.5 . .
H5C C5 H5D 109.5 . .
H5C C5 H5E 109.5 . .
H5D C5 H5E 109.5 . .
C2 C3BA H3BA 109.5 . .
C2 C3BA H3BB 109.5 . .
C2 C3BA H3BC 109.5 . .
H3BA C3BA H3BB 109.5 . .
H3BA C3BA H3BC 109.5 . .
H3BB C3BA H3BC 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C23 C22 C21 120.1(12) . .
C22 C21 H21 122.4 . .
C20 C21 C22 115.2(13) . .
C20 C21 H21 122.4 . .
N1 C24 H24 117.9 . .
N1 C24 C23 124.2(11) . .
C23 C24 H24 117.9 . .
C22 C23 H23 121.3 . .
C24 C23 C22 117.4(12) . .
C24 C23 H23 121.3 . .
N1 C20 C21 127.0(12) . .
N1 C20 H20 116.5 . .
C21 C20 H20 116.5 . .
C0AB N2A Co3 118.7(7) . .
C0AB N2A C25 120.0 . .
C25 N2A Co3 120.7(7) . .
N2A C0AB H0AB 120.0 . .
C27A C0AB N2A 120.0 . .
C27A C0AB H0AB 120.0 . .
C0AB C27A H27C 120.0 . .
C0AB C27A C02H 120.0 . .
C02H C27A H27C 120.0 . .
C27A C02H H02H 120.0 . .
C02C C02H C27A 120.0 . .
C02C C02H H02H 120.0 . .
C02H C02C H02C 120.0 . .
C02H C02C C25 120.0 . .
C25 C02C H02C 120.0 . .
N2A C25 H25 120.0 . .
C02C C25 N2A 120.0 . .
C02C C25 H25 120.0 . .
C6AA O0AA Co2 124.4(5) . .
O0AA C6AA O1AA 126.0(9) . .
O0AA C6AA C7AA 118.6(8) . .
O1AA C6AA C7AA 115.4(8) . .
C6AA O1AA Co1 135.3(6) . 7_556
H3A C3 H3B 107.2 . .
N1AA C3 H3A 107.9 . .
N1AA C3 H3B 107.9 . .
N1AA C3 C6BA 117.5(14) . .
C6BA C3 H3A 107.9 . .
C6BA C3 H3B 107.9 . .
H2AA C2AA H2AB 107.3 . .
N1AA C2AA H2AA 108.2 . .
N1AA C2AA H2AB 108.2 . .
C7BA C2AA H2AA 108.2 . .
C7BA C2AA H2AB 108.2 . .
C7BA C2AA N1AA 116.4(15) . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C3AA C14 H14A 109.5 . .
C3AA C14 H14B 109.5 . .
C3AA C14 H14C 109.5 . .
C3 N1AA C2AA 109.7(13) . .
C3 N1AA C1AA 107.1(14) . .
C3 N1AA C4AA 111.3(15) . .
C1AA N1AA C2AA 109.9(14) . .
C4AA N1AA C2AA 113.6(15) . .
C4AA N1AA C1AA 104.9(11) . .
C14 C3AA H3AA 108.7 . .
C14 C3AA H3AB 108.7 . .
C14 C3AA C7BA 114.3(15) . .
H3AA C3AA H3AB 107.6 . .
C7BA C3AA H3AA 108.7 . .
C7BA C3AA H3AB 108.7 . .
H39A C39 H39B 108.2 . .
C1AA C39 H39A 109.8 . .
C1AA C39 H39B 109.8 . .
C4BA C39 H39A 109.8 . .
C4BA C39 H39B 109.8 . .
C4BA C39 C1AA 109.5(13) . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C5BA C40 H40A 109.5 . .
C5BA C40 H40B 109.5 . .
C5BA C40 H40C 109.5 . .
N1AA C1AA H1AA 108.4 . .
N1AA C1AA H1AB 108.4 . .
C39 C1AA N1AA 115.4(13) . .
C39 C1AA H1AA 108.4 . .
C39 C1AA H1AB 108.4 . .
H1AA C1AA H1AB 107.5 . .
C3 C6BA H6BA 109.5 . .
C3 C6BA H6BB 109.5 . .
H6BA C6BA H6BB 108.0 . .
C5BA C6BA C3 110.9(14) . .
C5BA C6BA H6BA 109.5 . .
C5BA C6BA H6BB 109.5 . .
C40 C5BA C6BA 113.1(14) . .
C40 C5BA H5BA 109.0 . .
C40 C5BA H 109.0 . .
C6BA C5BA H5BA 109.0 . .
C6BA C5BA H 109.0 . .
H5BA C5BA H 107.8 . .
C2AA C7BA C3AA 108.9(15) . .
C2AA C7BA H7BA 109.9 . .
C2AA C7BA H7BB 109.9 . .
C3AA C7BA H7BA 109.9 . .
C3AA C7BA H7BB 109.9 . .
H7BA C7BA H7BB 108.3 . .
C39 C4BA H4BA 108.6 . .
C39 C4BA H4BB 108.6 . .
H4BA C4BA H4BB 107.6 . .
C8BA C4BA C39 114.5(14) . .
C8BA C4BA H4BA 108.6 . .
C8BA C4BA H4BB 108.6 . .
C4BA C8BA H8BA 109.5 . .
C4BA C8BA H8BB 109.5 . .
C4BA C8BA H8BC 109.5 . .
H8BA C8BA H8BB 109.5 . .
H8BA C8BA H8BC 109.5 . .
H8BB C8BA H8BC 109.5 . .
C0BA C9AA H9AA 120.0 . .
C0BA C9AA C8AA 120.0 . .
C8AA C9AA H9AA 120.0 . .
C9AA C0BA H0BA 120.0 . .
C1BA C0BA C9AA 120.0 . .
C1BA C0BA H0BA 120.0 . .
C0BA C1BA H1BA 120.0 . .
C0BA C1BA C2BA 120.0 . .
C2BA C1BA H1BA 120.0 . .
C1BA C2BA H2BA 120.0 . .
C7AA C2BA C1BA 120.0 . .
C7AA C2BA H2BA 120.0 . .
C2BA C7AA C6AA 119.2(6) . .
C8AA C7AA C6AA 120.2(7) . .
C8AA C7AA C2BA 120.0 . .
C9AA C8AA H8AA 120.0 . .
C7AA C8AA C9AA 120.0 . .
C7AA C8AA H8AA 120.0 . .
N1AA C4AA H4AA 108.4 . .
N1AA C4AA H4AB 108.4 . .
N1AA C4AA C5AA 115.6(12) . .
H4AA C4AA H4AB 107.4 . .
C5AA C4AA H4AA 108.4 . .
C5AA C4AA H4AB 108.4 . .
C4AA C5AA H5AA 109.8 . .
C4AA C5AA H5AB 109.8 . .
C4AA C5AA C9BA 109.5(12) . .
H5AA C5AA H5AB 108.2 . .
C9BA C5AA H5AA 109.8 . .
C9BA C5AA H5AB 109.8 . .
C5AA C9BA H9BA 110.7 . .
C5AA C9BA H9BB 110.7 . .
H9BA C9BA H9BB 108.8 . .
C0CA C9BA C5AA 105(2) . .
C0CA C9BA H9BA 110.7 . .
C0CA C9BA H9BB 110.7 . .
C9BA C0CA H0CA 109.5 . .
C9BA C0CA H0CB 109.5 . .
C9BA C0CA H0CC 109.5 . .
H0CA C0CA H0CB 109.5 . .
H0CA C0CA H0CC 109.5 . .
H0CB C0CA H0CC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo5 O25 1.740(5) .
Mo5 O24 1.798(5) .
Mo5 O22 1.723(4) .
Mo5 O23 1.819(5) .
Mo1 O2 2.017(5) .
Mo1 O10 2.105(5) .
Mo1 O7 1.877(5) .
Mo1 O6 1.733(5) .
Mo1 O23 2.357(5) 7_556
Mo1 O4 1.686(5) .
Mo3 O24 2.370(4) 7_556
Mo3 O16 1.924(5) .
Mo3 O13 1.907(5) .
Mo3 O11 2.301(5) .
Mo3 O14 1.693(5) .
Mo3 O15 1.708(5) .
Mo4 O12 2.108(5) .
Mo4 O24 2.346(5) 7_556
Mo4 O16 1.883(5) .
Mo4 O17 2.022(5) .
Mo4 O18 1.739(5) .
Mo4 O19 1.689(5) .
Mo2 O13 1.925(5) .
Mo2 O11 2.319(5) .
Mo2 O7 1.926(5) .
Mo2 O23 2.365(4) 7_556
Mo2 O8 1.694(6) .
Mo2 O9 1.694(5) .
Co3 O25 2.100(5) .
Co3 O3 2.040(5) .
Co3 O26 2.149(5) .
Co3 O22 2.157(4) 7_556
Co3 O21 2.043(5) .
Co3 N2 2.134(7) .
Co3 N2A 2.148(8) .
Co2 O1 2.207(5) 7_556
Co2 O20 1.982(5) .
Co2 O27 1.980(5) .
Co2 O18 2.084(5) .
Co2 O0AA 1.968(6) .
Co1 O1 2.086(5) .
Co1 O6 2.119(5) .
Co1 O20 2.386(5) 7_556
Co1 O5 2.006(6) .
Co1 N1 2.228(7) .
Co1 O1AA 2.024(6) 7_556
P3 O17 1.551(5) .
P3 O21 1.510(5) .
P3 O20 1.533(6) .
P3 C10 1.819(7) .
P2 O2 1.552(5) .
P2 O3 1.518(5) .
P2 O1 1.534(5) .
P2 C6 1.828(7) .
P1 O12 1.518(5) .
P1 O11 1.555(5) .
P1 O10 1.528(5) .
P1 C2 1.815(8) .
O24 Mo3 2.370(4) 7_556
O24 Mo4 2.346(5) 7_556
O26 H26A 0.8849 .
O26 H26B 0.8860 .
O1 Co2 2.207(5) 7_556
O22 Co3 2.158(4) 7_556
O20 Co1 2.386(5) 7_556
O27 H27A 0.8628 .
O27 H27B 0.8638 .
O23 Mo1 2.357(5) 7_556
O23 Mo2 2.365(4) 7_556
O5 H5A 0.8865 .
O5 H5B 0.8845 .
N1 C24 1.356(13) .
N1 C20 1.336(13) .
C10 C12 1.535(10) .
C10 C11 1.536(11) .
C10 C9 1.504(13) .
N2 C0AA 1.3900 .
N2 C25A 1.3900 .
C0AA H0AA 0.9500 .
C0AA C27 1.3900 .
C27 H27 0.9500 .
C27 C02G 1.3900 .
C02G H02G 0.9500 .
C02G C02B 1.3900 .
C02B H02B 0.9500 .
C02B C25A 1.3900 .
C25A H25A 0.9500 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C2 C3BA 1.521(13) .
C2 C1 1.552(13) .
C2 C4 1.539(15) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C8 C6 1.534(11) .
C6 C7 1.531(12) .
C6 C5 1.541(13) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C5 H5C 0.9800 .
C5 H5D 0.9800 .
C5 H5E 0.9800 .
C3BA H3BA 0.9800 .
C3BA H3BB 0.9800 .
C3BA H3BC 0.9800 .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C22 H22 0.9500 .
C22 C21 1.424(18) .
C22 C23 1.410(18) .
C21 H21 0.9500 .
C21 C20 1.385(16) .
C24 H24 0.9500 .
C24 C23 1.391(15) .
C23 H23 0.9500 .
C20 H20 0.9500 .
N2A C0AB 1.3900 .
N2A C25 1.3900 .
C0AB H0AB 0.9500 .
C0AB C27A 1.3900 .
C27A H27C 0.9500 .
C27A C02H 1.3900 .
C02H H02H 0.9500 .
C02H C02C 1.3900 .
C02C H02C 0.9500 .
C02C C25 1.3900 .
C25 H25 0.9500 .
O0AA C6AA 1.252(11) .
C6AA O1AA 1.256(11) .
C6AA C7AA 1.516(11) .
O1AA Co1 2.024(6) 7_556
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 N1AA 1.45(2) .
C3 C6BA 1.51(2) .
C2AA H2AA 0.9900 .
C2AA H2AB 0.9900 .
C2AA N1AA 1.538(19) .
C2AA C7BA 1.50(2) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C14 C3AA 1.47(2) .
N1AA C1AA 1.533(19) .
N1AA C4AA 1.484(17) .
C3AA H3AA 0.9900 .
C3AA H3AB 0.9900 .
C3AA C7BA 1.58(2) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C39 C1AA 1.52(2) .
C39 C4BA 1.49(2) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C40 C5BA 1.47(2) .
C1AA H1AA 0.9900 .
C1AA H1AB 0.9900 .
C6BA H6BA 0.9900 .
C6BA H6BB 0.9900 .
C6BA C5BA 1.50(2) .
C5BA H5BA 0.9900 .
C5BA H 0.9900 .
C7BA H7BA 0.9900 .
C7BA H7BB 0.9900 .
C4BA H4BA 0.9900 .
C4BA H4BB 0.9900 .
C4BA C8BA 1.45(2) .
C8BA H8BA 0.9800 .
C8BA H8BB 0.9800 .
C8BA H8BC 0.9800 .
C9AA H9AA 0.9500 .
C9AA C0BA 1.3900 .
C9AA C8AA 1.3900 .
C0BA H0BA 0.9500 .
C0BA C1BA 1.3900 .
C1BA H1BA 0.9500 .
C1BA C2BA 1.3900 .
C2BA H2BA 0.9500 .
C2BA C7AA 1.3900 .
C7AA C8AA 1.3900 .
C8AA H8AA 0.9500 .
C4AA H4AA 0.9900 .
C4AA H4AB 0.9900 .
C4AA C5AA 1.524(19) .
C5AA H5AA 0.9900 .
C5AA H5AB 0.9900 .
C5AA C9BA 1.60(2) .
C9BA H9BA 0.9900 .
C9BA H9BB 0.9900 .
C9BA C0CA 1.37(3) .
C0CA H0CA 0.9800 .
C0CA H0CB 0.9800 .
C0CA H0CC 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Co3 N2 C0AA C27 -162.1(9) . .
Co3 N2 C25A C02B 161.8(9) . .
Co3 N2A C0AB C27A 171.8(12) . .
Co3 N2A C25 C02C -171.6(12) . .
Co2 O0AA C6AA O1AA 9.6(16) . .
Co2 O0AA C6AA C7AA -170.4(10) . .
Co1 N1 C24 C23 176.8(9) . .
Co1 N1 C20 C21 -175.6(11) . .
O12 Mo4 O16 Mo3 83.6(3) . .
O12 Mo4 O18 Co2 20.9(9) . .
O12 P1 O11 Mo3 5.2(5) . .
O12 P1 O11 Mo2 -134.5(3) . .
O12 P1 O10 Mo1 140.1(4) . .
O12 P1 C2 C3BA 56.1(8) . .
O12 P1 C2 C1 -63.5(8) . .
O12 P1 C2 C4 175.6(6) . .
O2 Mo1 O7 Mo2 -31.6(7) . .
O2 Mo1 O6 Co1 37.7(5) . .
O2 P2 O3 Co3 18.7(5) . .
O2 P2 O1 Co2 -156.6(3) . 7_556
O2 P2 O1 Co1 23.0(5) . .
O2 P2 C6 C8 172.5(6) . .
O2 P2 C6 C7 -67.5(7) . .
O2 P2 C6 C5 53.5(6) . .
O25 Mo5 O24 Mo3 77.9(3) . 7_556
O25 Mo5 O24 Mo4 -142.3(4) . 7_556
O25 Mo5 O22 Co3 172.8(13) . 7_556
O25 Mo5 O23 Mo1 144.3(3) . 7_556
O25 Mo5 O23 Mo2 -80.2(3) . 7_556
O24 Mo5 O25 Co3 120.5(5) . .
O24 Mo5 O22 Co3 53.0(13) . 7_556
O24 Mo5 O23 Mo1 -94.9(4) . 7_556
O24 Mo5 O23 Mo2 40.6(3) . 7_556
O24 Mo4 O16 Mo3 5.7(3) 7_556 .
O24 Mo4 O18 Co2 45.4(4) 7_556 .
O16 Mo4 O18 Co2 119.9(4) . .
O3 P2 O2 Mo1 -161.3(4) . .
O3 P2 O1 Co2 -34.8(4) . 7_556
O3 P2 O1 Co1 144.7(4) . .
O3 P2 C6 C8 55.8(7) . .
O3 P2 C6 C7 175.7(6) . .
O3 P2 C6 C5 -63.2(6) . .
O11 P1 O12 Mo4 -5.3(5) . .
O11 P1 O10 Mo1 16.4(5) . .
O11 P1 C2 C3BA 177.1(7) . .
O11 P1 C2 C1 57.5(8) . .
O11 P1 C2 C4 -63.3(7) . .
O1 P2 O2 Mo1 -38.4(5) . .
O1 P2 O3 Co3 -104.7(4) . .
O1 P2 C6 C8 -66.0(7) . .
O1 P2 C6 C7 54.0(7) . .
O1 P2 C6 C5 175.0(5) . .
O10 Mo1 O7 Mo2 -80.0(3) . .
O10 Mo1 O6 Co1 -14.0(10) . .
O10 P1 O12 Mo4 -129.1(4) . .
O10 P1 O11 Mo3 127.4(4) . .
O10 P1 O11 Mo2 -12.2(4) . .
O10 P1 C2 C3BA -62.1(8) . .
O10 P1 C2 C1 178.2(7) . .
O10 P1 C2 C4 57.4(7) . .
O22 Mo5 O25 Co3 0.7(6) . .
O22 Mo5 O24 Mo3 -163.2(2) . 7_556
O22 Mo5 O24 Mo4 -23.4(5) . 7_556
O22 Mo5 O23 Mo1 25.9(4) . 7_556
O22 Mo5 O23 Mo2 161.5(2) . 7_556
O7 Mo1 O6 Co1 -118.7(5) . .
O6 Mo1 O7 Mo2 80.4(4) . .
O17 Mo4 O16 Mo3 34.6(7) . .
O17 Mo4 O18 Co2 -36.3(4) . .
O17 P3 O21 Co3 -9.8(6) . .
O17 P3 O20 Co2 4.9(5) . .
O17 P3 O20 Co1 160.0(4) . 7_556
O17 P3 C10 C12 -167.9(6) . .
O17 P3 C10 C11 74.4(6) . .
O17 P3 C10 C9 -45.7(7) . .
O21 P3 O17 Mo4 155.8(4) . .
O21 P3 O20 Co2 -117.1(4) . .
O21 P3 O20 Co1 38.1(5) . 7_556
O21 P3 C10 C12 -50.8(7) . .
O21 P3 C10 C11 -168.5(5) . .
O21 P3 C10 C9 71.4(7) . .
O20 P3 O17 Mo4 32.5(5) . .
O20 P3 O21 Co3 114.6(5) . .
O20 P3 C10 C12 70.3(6) . .
O20 P3 C10 C11 -47.4(6) . .
O20 P3 C10 C9 -167.5(6) . .
O18 Mo4 O16 Mo3 -76.0(3) . .
O23 Mo5 O25 Co3 -118.3(5) . .
O23 Mo5 O24 Mo3 -42.6(3) . 7_556
O23 Mo5 O24 Mo4 97.3(4) . 7_556
O23 Mo5 O22 Co3 -68.3(13) . 7_556
O23 Mo1 O7 Mo2 -3.4(3) 7_556 .
O23 Mo1 O6 Co1 -45.3(5) 7_556 .
O19 Mo4 O16 Mo3 177.7(3) . .
O19 Mo4 O18 Co2 -137.0(4) . .
O4 Mo1 O7 Mo2 -174.3(3) . .
O4 Mo1 O6 Co1 138.8(5) . .
N1 C24 C23 C22 2(2) . .
C10 P3 O17 Mo4 -86.5(5) . .
C10 P3 O21 Co3 -125.7(5) . .
C10 P3 O20 Co2 122.7(4) . .
C10 P3 O20 Co1 -82.1(5) . 7_556
N2 C0AA C27 C02G 0.0 . .
C0AA N2 C25A C02B 0.0 . .
C0AA C27 C02G C02B 0.0 . .
C27 C02G C02B C25A 0.0 . .
C02G C02B C25A N2 0.0 . .
C25A N2 C0AA C27 0.0 . .
C2 P1 O12 Mo4 113.2(5) . .
C2 P1 O11 Mo3 -114.1(4) . .
C2 P1 O11 Mo2 106.2(4) . .
C2 P1 O10 Mo1 -101.7(5) . .
C6 P2 O2 Mo1 82.4(5) . .
C6 P2 O3 Co3 133.7(4) . .
C6 P2 O1 Co2 85.3(4) . 7_556
C6 P2 O1 Co1 -95.1(5) . .
C22 C21 C20 N1 -4(2) . .
C21 C22 C23 C24 1.0(19) . .
C24 N1 C20 C21 6.4(19) . .
C23 C22 C21 C20 -0.2(19) . .
C20 N1 C24 C23 -5.3(17) . .
N2A C0AB C27A C02H 0.0 . .
C0AB N2A C25 C02C 0.0 . .
C0AB C27A C02H C02C 0.0 . .
C27A C02H C02C C25 0.0 . .
C02H C02C C25 N2A 0.0 . .
C25 N2A C0AB C27A 0.0 . .
O0AA C6AA O1AA Co1 -11.5(19) . 7_556
O0AA C6AA C7AA C2BA -12.5(17) . .
O0AA C6AA C7AA C8AA 176.5(10) . .
C6AA C7AA C8AA C9AA 171.0(16) . .
O1AA C6AA C7AA C2BA 167.6(10) . .
O1AA C6AA C7AA C8AA -3.5(17) . .
C3 N1AA C1AA C39 -67(2) . .
C3 N1AA C4AA C5AA 64(2) . .
C3 C6BA C5BA C40 175.1(14) . .
C2AA N1AA C1AA C39 52(2) . .
C2AA N1AA C4AA C5AA -61(2) . .
C14 C3AA C7BA C2AA 173.2(19) . .
N1AA C3 C6BA C5BA 162.3(14) . .
N1AA C2AA C7BA C3AA -172.3(16) . .
N1AA C4AA C5AA C9BA -170.0(18) . .
C1AA N1AA C4AA C5AA 179.1(17) . .
C1AA C39 C4BA C8BA 164.0(17) . .
C6BA C3 N1AA C2AA 170.4(15) . .
C6BA C3 N1AA C1AA -70.4(18) . .
C6BA C3 N1AA C4AA 43.8(19) . .
C7BA C2AA N1AA C3 173.7(18) . .
C7BA C2AA N1AA C1AA 56(2) . .
C7BA C2AA N1AA C4AA -61(2) . .
C4BA C39 C1AA N1AA 171.5(16) . .
C9AA C0BA C1BA C2BA 0.0 . .
C0BA C9AA C8AA C7AA 0.0 . .
C0BA C1BA C2BA C7AA 0.0 . .
C1BA C2BA C7AA C6AA -171.1(16) . .
C1BA C2BA C7AA C8AA 0.0 . .
C2BA C7AA C8AA C9AA 0.0 . .
C7AA C6AA O1AA Co1 168.5(10) . 7_556
C8AA C9AA C0BA C1BA 0.0 . .
C4AA N1AA C1AA C39 174.6(16) . .
C4AA C5AA C9BA C0CA -50(2) . .
