# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_ch764_a
_database_code_depnum_ccdc_archive 'CCDC 1876736'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2017-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'

_cell_length_a                   21.7038(18)
_cell_length_b                   24.446(2)
_cell_length_c                   28.467(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.8360(10)
_cell_angle_gamma                90
_cell_volume                     14208(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.188
_cell_measurement_theta_min      2.244
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.752
_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_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.758
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11589
_reflns_number_total             17629
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.930
_refine_diff_density_min         -1.718
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      1.086
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tcd267
_database_code_depnum_ccdc_archive 'CCDC 1876738'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H104 Co6 Mo10 N4 O58 P6, 2(C16 H36 N)'
_chemical_formula_sum            'C98 H176 Co6 Mo10 N6 O58 P6'
_chemical_formula_weight         3865.24

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

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'

_cell_length_a                   22.2697(15)
_cell_length_b                   24.3823(17)
_cell_length_c                   28.6485(18)
_cell_angle_alpha                90
_cell_angle_beta                 110.0166(17)
_cell_angle_gamma                90
_cell_volume                     14616.1(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9524
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.46

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             7768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.635
_shelx_estimated_absorpt_T_min   0.657
_shelx_estimated_absorpt_T_max   0.908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker, 2014)'

_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.258
_diffrn_reflns_number            179819
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.650
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16792
_reflns_number_gt                12227
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2014)'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+218.3615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16792
_refine_ls_number_parameters     858
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1627
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5689(4) 0.1637(4) 0.1715(3) 0.046(2) Uani 1 1 d . . . . .
C2 C 0.5004(4) 0.1610(5) 0.1325(4) 0.066(3) Uani 1 1 d . . . . .
H2A H 0.4855 0.1982 0.1216 0.099 Uiso 1 1 calc R U . . .
H2B H 0.4716 0.1438 0.1474 0.099 Uiso 1 1 calc R U . . .
H2C H 0.5011 0.1394 0.1038 0.099 Uiso 1 1 calc R U . . .
C3 C 0.5897(4) 0.1069(4) 0.1940(4) 0.058(2) Uani 1 1 d . . . . .
H3A H 0.5874 0.0808 0.1675 0.087 Uiso 1 1 calc R U . . .
H3B H 0.5613 0.0949 0.2117 0.087 Uiso 1 1 calc R U . . .
H3C H 0.6337 0.1088 0.2173 0.087 Uiso 1 1 calc R U . . .
C4 C 0.5715(4) 0.2049(5) 0.2125(3) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.5561 0.2407 0.1975 0.092 Uiso 1 1 calc R U . . .
H4B H 0.6156 0.2084 0.2352 0.092 Uiso 1 1 calc R U . . .
H4C H 0.5443 0.1920 0.2309 0.092 Uiso 1 1 calc R U . . .
C5 C 0.5332(3) 0.3941(3) -0.0063(3) 0.0384(17) Uani 1 1 d . . . . .
C6 C 0.5400(5) 0.4385(4) 0.0332(3) 0.058(3) Uani 1 1 d . . . . .
H6A H 0.5537 0.4216 0.0662 0.088 Uiso 1 1 calc R U . . .
H6B H 0.4988 0.4568 0.0268 0.088 Uiso 1 1 calc R U . . .
H6C H 0.5719 0.4655 0.0317 0.088 Uiso 1 1 calc R U . . .
C7 C 0.4798(4) 0.3535(4) -0.0076(4) 0.060(2) Uani 1 1 d . . . . .
H7A H 0.4882 0.3384 0.0258 0.091 Uiso 1 1 calc R U . . .
H7B H 0.4787 0.3237 -0.0308 0.091 Uiso 1 1 calc R U . . .
H7C H 0.4386 0.3726 -0.0185 0.091 Uiso 1 1 calc R U . . .
C8 C 0.5181(4) 0.4205(3) -0.0574(3) 0.0428(19) Uani 1 1 d . . . . .
H8A H 0.5518 0.4469 -0.0564 0.064 Uiso 1 1 calc R U . . .
H8B H 0.4770 0.4396 -0.0665 0.064 Uiso 1 1 calc R U . . .
H8C H 0.5160 0.3921 -0.0821 0.064 Uiso 1 1 calc R U . . .
C9 C 0.5833(3) 0.0537(3) -0.0645(3) 0.0329(14) Uani 1 1 d . . . . .
C10 C 0.6011(4) -0.0013(3) -0.0366(3) 0.0409(17) Uani 1 1 d . . . . .
H10A H 0.5980 0.0024 -0.0034 0.061 Uiso 1 1 calc R U . . .
H10B H 0.6449 -0.0113 -0.0335 0.061 Uiso 1 1 calc R U . . .
H10C H 0.5717 -0.0299 -0.0551 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5809(4) 0.0461(3) -0.1184(3) 0.0375(16) Uani 1 1 d . . . . .
H11A H 0.5680 0.0806 -0.1365 0.056 Uiso 1 1 calc R U . . .
H11B H 0.5499 0.0174 -0.1344 0.056 Uiso 1 1 calc R U . . .
H11C H 0.6233 0.0354 -0.1185 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5176(4) 0.0726(3) -0.0639(3) 0.0463(19) Uani 1 1 d . . . . .
H12A H 0.5186 0.0747 -0.0295 0.069 Uiso 1 1 calc R U . . .
H12B H 0.4848 0.0463 -0.0824 0.069 Uiso 1 1 calc R U . . .
H12C H 0.5076 0.1088 -0.0795 0.069 Uiso 1 1 calc R U . . .
C14 C 0.8830(5) 0.0070(4) 0.1264(4) 0.068(3) Uani 1 1 d . . . . .
H14A H 0.8637 0.0367 0.1376 0.081 Uiso 1 1 calc R U . . .
C15 C 0.9345(6) -0.0175(6) 0.1620(4) 0.082(4) Uani 1 1 d . . . . .
H15A H 0.9530 -0.0031 0.1946 0.099 Uiso 1 1 calc R U . . .
C16 C 0.9581(5) -0.0666(5) 0.1461(4) 0.072(3) Uani 1 1 d . . . . .
H16A H 0.9909 -0.0877 0.1691 0.087 Uiso 1 1 calc R U . . .
C17 C 0.9320(6) -0.0825(5) 0.0964(4) 0.080(3) Uani 1 1 d . . . . .
H17A H 0.9461 -0.1149 0.0849 0.097 Uiso 1 1 calc R U . . .
C18 C 0.8843(6) -0.0492(5) 0.0636(4) 0.081(3) Uani 1 1 d . . . . .
H18A H 0.8707 -0.0580 0.0293 0.097 Uiso 1 1 calc R U . . .
C19 C 0.7599(4) -0.0222(3) -0.0664(3) 0.0390(16) Uani 1 1 d . . . . .
C20 C 0.7496(4) -0.0813(3) -0.0859(3) 0.0405(17) Uani 1 1 d . . . . .
C21 C 0.6817(5) -0.0877(4) -0.1210(4) 0.067(3) Uani 1 1 d . . . . .
H21A H 0.6730 -0.0602 -0.1480 0.080 Uiso 1 1 calc R U . . .
H21B H 0.6517 -0.0810 -0.1029 0.080 Uiso 1 1 calc R U . . .
C22 C 0.7619(7) -0.1234(4) -0.0435(4) 0.083(4) Uani 1 1 d . . . . .
H22A H 0.7338 -0.1154 -0.0241 0.099 Uiso 1 1 calc R U . . .
H22B H 0.8068 -0.1206 -0.0210 0.099 Uiso 1 1 calc R U . . .
C23 C 0.7951(4) -0.0931(4) -0.1139(4) 0.057(2) Uani 1 1 d . . . . .
H23A H 0.8398 -0.0890 -0.0911 0.069 Uiso 1 1 calc R U . . .
H23B H 0.7877 -0.0664 -0.1413 0.069 Uiso 1 1 calc R U . . .
C24 C 0.6707(5) -0.1474(5) -0.1441(4) 0.064(3) Uani 1 1 d . . . . .
H24A H 0.6261 -0.1513 -0.1680 0.077 Uiso 1 1 calc R U . . .
C25 C 0.7480(6) -0.1845(4) -0.0661(4) 0.073(3) Uani 1 1 d . . . . .
H25A H 0.7545 -0.2124 -0.0393 0.087 Uiso 1 1 calc R U . . .
C26 C 0.7846(5) -0.1535(4) -0.1358(4) 0.056(2) Uani 1 1 d . . . . .
H26A H 0.8143 -0.1612 -0.1544 0.068 Uiso 1 1 calc R U . . .
C27 C 0.6810(6) -0.1840(5) -0.1004(4) 0.080(3) Uani 1 1 d . . . . .
H27A H 0.6529 -0.1719 -0.0820 0.096 Uiso 1 1 calc R U . . .
H27B H 0.6683 -0.2218 -0.1124 0.096 Uiso 1 1 calc R U . . .
C28 C 0.7173(4) -0.1554(4) -0.1696(4) 0.057(2) Uani 1 1 d . . . . .
H28A H 0.7107 -0.1267 -0.1953 0.068 Uiso 1 1 calc R U . . .
H28B H 0.7093 -0.1914 -0.1867 0.068 Uiso 1 1 calc R U . . .
C29 C 0.7973(6) -0.1914(4) -0.0927(5) 0.077(3) Uani 1 1 d . . . . .
H29A H 0.8406 -0.1843 -0.0687 0.093 Uiso 1 1 calc R U . . .
H29B H 0.7960 -0.2297 -0.1044 0.093 Uiso 1 1 calc R U . . .
C31A C 0.5372(6) 0.2905(6) -0.1449(5) 0.0427(19) Uani 0.592(11) 1 d . . P A 1
H31A H 0.5782 0.3036 -0.1429 0.051 Uiso 0.592(11) 1 calc R U P A 1
C32A C 0.4838(6) 0.3104(6) -0.1833(5) 0.0427(19) Uani 0.592(11) 1 d . . P A 1
H32A H 0.4882 0.3363 -0.2067 0.051 Uiso 0.592(11) 1 calc R U P A 1
C33A C 0.4244(6) 0.2907(6) -0.1859(5) 0.0427(19) Uani 0.592(11) 1 d . . P A 1
H33A H 0.3871 0.3028 -0.2116 0.051 Uiso 0.592(11) 1 calc R U P A 1
C34A C 0.4196(8) 0.2535(8) -0.1512(6) 0.0427(19) Uani 0.592(11) 1 d . . P A 1
H34A H 0.3794 0.2393 -0.1524 0.051 Uiso 0.592(11) 1 calc R U P A 1
C35A C 0.4757(12) 0.2377(11) -0.1145(9) 0.0427(19) Uani 0.592(11) 1 d . . P A 1
H35A H 0.4721 0.2131 -0.0899 0.051 Uiso 0.592(11) 1 calc R U P A 1
C31B C 0.5530(10) 0.2365(11) -0.1587(8) 0.060(4) Uani 0.408(11) 1 d . . P A 2
H31B H 0.5964 0.2343 -0.1567 0.072 Uiso 0.408(11) 1 calc R U P A 2
C32B C 0.5066(9) 0.2358(11) -0.2062(8) 0.060(4) Uani 0.408(11) 1 d . . P A 2
H32B H 0.5164 0.2292 -0.2354 0.072 Uiso 0.408(11) 1 calc R U P A 2
C33B C 0.4446(9) 0.2454(11) -0.2069(8) 0.060(4) Uani 0.408(11) 1 d . . P A 2
H33B H 0.4110 0.2479 -0.2380 0.072 Uiso 0.408(11) 1 calc R U P A 2
C34B C 0.4298(12) 0.2516(15) -0.1633(9) 0.060(4) Uani 0.408(11) 1 d . . P A 2
H34B H 0.3880 0.2606 -0.1639 0.072 Uiso 0.408(11) 1 calc R U P A 2
C35B C 0.480(2) 0.244(2) -0.1192(16) 0.060(4) Uani 0.408(11) 1 d . . P A 2
H35B H 0.4716 0.2409 -0.0890 0.072 Uiso 0.408(11) 1 calc R U P A 2
Co1 Co 0.61566(4) 0.23870(3) -0.04605(3) 0.02280(17) Uani 1 1 d D . . . .
Co2 Co 0.76012(4) 0.09441(4) -0.08363(3) 0.0302(2) Uani 1 1 d . . . . .
Co3 Co 0.78805(5) 0.05144(4) 0.02530(4) 0.0364(2) Uani 1 1 d . . . . .
Mo1 Mo 0.63807(3) 0.32509(2) 0.12876(2) 0.02692(13) Uani 1 1 d . . . . .
Mo2 Mo 0.76137(3) 0.26224(2) 0.20961(2) 0.02696(13) Uani 1 1 d . . . . .
Mo3 Mo 0.77828(3) 0.13158(2) 0.18881(2) 0.03022(14) Uani 1 1 d . . . . .
Mo4 Mo 0.67029(3) 0.08078(2) 0.08590(2) 0.03002(14) Uani 1 1 d . . . . .
Mo5 Mo 0.74570(2) 0.22537(2) 0.08308(2) 0.02125(12) Uani 1 1 d . . . . .
N13 N 0.8563(4) -0.0060(3) 0.0771(2) 0.0465(16) Uani 1 1 d . . . . .
N30A N 0.5337(7) 0.2538(7) -0.1106(4) 0.019(3) Uani 0.592(11) 1 d D . P A 1
N30B N 0.5422(10) 0.2400(12) -0.1176(6) 0.025(5) Uani 0.408(11) 1 d D . P A 2
O1 O 0.5722(2) 0.3534(2) 0.13545(18) 0.0389(12) Uani 1 1 d . . . . .
O2 O 0.6852(2) 0.38155(18) 0.12652(16) 0.0293(10) Uani 1 1 d . . . . .
O3 O 0.6008(2) 0.2443(2) 0.11814(17) 0.0317(10) Uani 1 1 d . . . . .
O4 O 0.72299(19) 0.27301(18) 0.12230(15) 0.0253(9) Uani 1 1 d . . . . .
O5 O 0.6819(2) 0.3017(2) 0.19456(16) 0.0312(10) Uani 1 1 d . . . . .
O6 O 0.8119(2) 0.31603(19) 0.21136(16) 0.0319(10) Uani 1 1 d . . . . .
O16 O 0.6178(2) 0.14747(19) 0.09819(16) 0.0307(10) Uani 1 1 d . . . . .
O7 O 0.7738(2) 0.2490(2) 0.27004(17) 0.0335(10) Uani 1 1 d . . . . .
O8 O 0.6916(2) 0.18968(19) 0.17903(16) 0.0292(10) Uani 1 1 d . . . . .
O9 O 0.8096(2) 0.20596(19) 0.19241(16) 0.0291(10) Uani 1 1 d . . . . .
O10 O 0.7854(2) 0.1185(2) 0.24816(19) 0.0401(12) Uani 1 1 d . . . . .
O11 O 0.8420(2) 0.0992(2) 0.1810(2) 0.0420(12) Uani 1 1 d . . . . .
O12 O 0.7112(2) 0.08062(19) 0.15574(17) 0.0341(11) Uani 1 1 d . . . . .
O13 O 0.7424(2) 0.15505(18) 0.10329(16) 0.0288(10) Uani 1 1 d . . . . .
O14 O 0.7267(2) 0.04490(18) 0.06799(17) 0.0330(10) Uani 1 1 d . . . . .
O15 O 0.6125(2) 0.0339(2) 0.08127(19) 0.0384(11) Uani 1 1 d . . . . .
O17 O 0.6358(2) 0.11595(18) 0.01805(16) 0.0303(10) Uani 1 1 d . . . . .
O18 O 0.69503(19) 0.23276(17) 0.02289(15) 0.0236(9) Uani 1 1 d . . . . .
O19 O 0.6633(2) 0.3967(2) 0.02291(17) 0.0366(11) Uani 1 1 d . . . . .
O20 O 0.6096(2) 0.31866(18) 0.05416(16) 0.0274(9) Uani 1 1 d . . . . .
O21 O 0.6061(2) 0.32033(17) -0.03363(16) 0.0264(9) Uani 1 1 d . . . . .
O22 O 0.6236(2) 0.15847(18) -0.06394(17) 0.0318(10) Uani 1 1 d . . . . .
O23 O 0.7097(2) 0.08759(19) -0.02928(17) 0.0333(10) Uani 1 1 d . . . . .
O24 O 0.5613(2) 0.2163(2) 0.00052(17) 0.0309(10) Uani 1 1 d . . . . .
O25 O 0.67696(19) 0.26017(17) -0.08487(15) 0.0242(9) Uani 1 1 d . . . . .
O26 O 0.6842(2) 0.13547(19) -0.12706(17) 0.0309(10) Uani 1 1 d . . . . .
O27 O 0.8373(2) 0.1080(2) 0.07522(18) 0.0368(11) Uani 1 1 d . . . . .
O28 O 0.7754(3) -0.0147(2) -0.0203(2) 0.0437(13) Uani 1 1 d . . . . .
O29 O 0.7527(2) 0.0149(2) -0.09810(18) 0.0388(12) Uani 1 1 d . . . . .
P1 P 0.62282(8) 0.18802(7) 0.14030(6) 0.0285(4) Uani 1 1 d . . . . .
P2 P 0.60758(8) 0.35599(7) 0.00965(6) 0.0248(3) Uani 1 1 d . . . . .
P3 P 0.64221(8) 0.10637(7) -0.03361(6) 0.0287(3) Uani 1 1 d . . . . .
N1 N 0.7540(5) 0.4145(4) 0.3113(4) 0.080(3) Uani 1 1 d . . . . .
C36 C 0.7121(7) 0.3625(5) 0.2999(5) 0.089(4) Uani 1 1 d . U . . .
H36A H 0.6882 0.3613 0.2637 0.106 Uiso 1 1 calc R U . . .
H36B H 0.7405 0.3300 0.3082 0.106 Uiso 1 1 calc R U . . .
C37 C 0.6650(7) 0.3579(5) 0.3269(6) 0.103(4) Uani 1 1 d . U . . .
H37C H 0.6876 0.3519 0.3628 0.123 Uiso 0.437(19) 1 calc R U P B 2
H37D H 0.6394 0.3919 0.3226 0.123 Uiso 0.437(19) 1 calc R U P B 2
H37A H 0.6876 0.3519 0.3628 0.123 Uiso 0.563(19) 1 calc R U P B 1
H37B H 0.6394 0.3919 0.3226 0.123 Uiso 0.563(19) 1 calc R U P B 1
C38 C 0.6227(8) 0.3102(6) 0.3049(7) 0.127(5) Uani 1 1 d D U . . .
H38C H 0.6074 0.2912 0.3293 0.152 Uiso 0.437(19) 1 calc R U P B 2
H38D H 0.6426 0.2837 0.2885 0.152 Uiso 0.437(19) 1 calc R U P B 2
H38A H 0.6495 0.2777 0.3055 0.152 Uiso 0.563(19) 1 calc R U P B 1
H38B H 0.5975 0.3184 0.2698 0.152 Uiso 0.563(19) 1 calc R U P B 1
C39A C 0.5767(13) 0.2968(13) 0.3330(11) 0.139(7) Uani 0.563(19) 1 d D U P B 1
H39A H 0.5670 0.2575 0.3302 0.208 Uiso 0.563(19) 1 calc R U P B 1
H39B H 0.5370 0.3177 0.3185 0.208 Uiso 0.563(19) 1 calc R U P B 1
H39C H 0.5966 0.3067 0.3680 0.208 Uiso 0.563(19) 1 calc R U P B 1
C39B C 0.5703(14) 0.3452(14) 0.2676(14) 0.139(7) Uani 0.437(19) 1 d D U P B 2
H39D H 0.5301 0.3408 0.2739 0.208 Uiso 0.437(19) 1 calc R U P B 2
H39E H 0.5646 0.3332 0.2337 0.208 Uiso 0.437(19) 1 calc R U P B 2
H39F H 0.5831 0.3839 0.2714 0.208 Uiso 0.437(19) 1 calc R U P B 2
C40 C 0.7857(6) 0.4213(5) 0.3672(4) 0.079(3) Uani 1 1 d . U . . .
H40A H 0.8123 0.4548 0.3732 0.094 Uiso 1 1 calc R U . . .
H40B H 0.7517 0.4276 0.3816 0.094 Uiso 1 1 calc R U . . .
C41 C 0.8261(6) 0.3756(5) 0.3946(4) 0.083(3) Uani 1 1 d . U . . .
H41A H 0.8618 0.3697 0.3820 0.100 Uiso 1 1 calc R U . . .
H41B H 0.8005 0.3415 0.3892 0.100 Uiso 1 1 calc R U . . .
C42 C 0.8525(5) 0.3884(5) 0.4495(4) 0.077(3) Uani 1 1 d D U . . .
H42A H 0.8166 0.3976 0.4611 0.093 Uiso 1 1 calc R U . . .
H42B H 0.8805 0.4210 0.4548 0.093 Uiso 1 1 calc R U . . .
C43 C 0.8907(6) 0.3408(5) 0.4809(4) 0.095(4) Uani 1 1 d D U . . .
H43A H 0.9061 0.3512 0.5160 0.143 Uiso 1 1 calc R U . . .
H43B H 0.9272 0.3322 0.4704 0.143 Uiso 1 1 calc R U . . .
H43C H 0.8631 0.3084 0.4762 0.143 Uiso 1 1 calc R U . . .
C44 C 0.8022(7) 0.4085(6) 0.2855(6) 0.103(5) Uani 1 1 d . U . . .
H44A H 0.7787 0.4022 0.2497 0.124 Uiso 1 1 calc R U . . .
H44B H 0.8281 0.3753 0.2986 0.124 Uiso 1 1 calc R U . . .
C45 C 0.8486(9) 0.4577(6) 0.2905(8) 0.138(7) Uani 1 1 d . U . . .
H45C H 0.8240 0.4924 0.2841 0.165 Uiso 0.41(2) 1 calc R U P C 2
H45D H 0.8796 0.4591 0.3248 0.165 Uiso 0.41(2) 1 calc R U P C 2
H45A H 0.8240 0.4924 0.2841 0.165 Uiso 0.59(2) 1 calc R U P C 1
H45B H 0.8796 0.4591 0.3248 0.165 Uiso 0.59(2) 1 calc R U P C 1
C46 C 0.8845(10) 0.4522(8) 0.2538(8) 0.171(8) Uani 1 1 d D U . . .
H46C H 0.8510 0.4509 0.2205 0.205 Uiso 0.41(2) 1 calc R U P C 2
H46D H 0.9041 0.4153 0.2596 0.205 Uiso 0.41(2) 1 calc R U P C 2
H46A H 0.9086 0.4864 0.2541 0.205 Uiso 0.59(2) 1 calc R U P C 1
H46B H 0.8534 0.4472 0.2198 0.205 Uiso 0.59(2) 1 calc R U P C 1
C47A C 0.9311(13) 0.4034(10) 0.2669(13) 0.180(10) Uani 0.59(2) 1 d D U P C 1
H47A H 0.9534 0.4010 0.2428 0.270 Uiso 0.59(2) 1 calc R U P C 1
H47B H 0.9625 0.4086 0.3003 0.270 Uiso 0.59(2) 1 calc R U P C 1
H47C H 0.9073 0.3694 0.2661 0.270 Uiso 0.59(2) 1 calc R U P C 1
C47B C 0.937(2) 0.4906(17) 0.248(2) 0.180(10) Uani 0.41(2) 1 d D U P C 2
H47D H 0.9168 0.5243 0.2312 0.270 Uiso 0.41(2) 1 calc R U P C 2
H47E H 0.9595 0.4722 0.2290 0.270 Uiso 0.41(2) 1 calc R U P C 2
H47F H 0.9667 0.4998 0.2813 0.270 Uiso 0.41(2) 1 calc R U P C 2
C48 C 0.7122(7) 0.4619(5) 0.2911(4) 0.086(4) Uani 1 1 d . U . . .
H48A H 0.7375 0.4955 0.3036 0.104 Uiso 1 1 calc R U . . .
H48B H 0.6774 0.4612 0.3052 0.104 Uiso 1 1 calc R U . . .
C49 C 0.6818(8) 0.4674(7) 0.2355(5) 0.113(5) Uani 1 1 d . U . . .
H49A H 0.7136 0.4825 0.2218 0.136 Uiso 1 1 calc R U . . .
H49B H 0.6690 0.4307 0.2208 0.136 Uiso 1 1 calc R U . . .
C50 C 0.6243(8) 0.5041(6) 0.2209(4) 0.115(5) Uani 1 1 d D U . . .
H50A H 0.6364 0.5401 0.2373 0.138 Uiso 1 1 calc R U . . .
H50B H 0.5913 0.4878 0.2326 0.138 Uiso 1 1 calc R U . . .
C51 C 0.5961(7) 0.5125(9) 0.1645(4) 0.157(8) Uani 1 1 d D U . . .
H51A H 0.5573 0.5348 0.1564 0.235 Uiso 1 1 calc R U . . .
H51B H 0.5856 0.4769 0.1479 0.235 Uiso 1 1 calc R U . . .
H51C H 0.6274 0.5314 0.1530 0.235 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.530(12) . ?
C1 C4 1.531(13) . ?
C1 C2 1.553(11) . ?
C1 P1 1.824(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.527(10) . ?
C5 C6 1.536(11) . ?
C5 C7 1.537(12) . ?
C5 P2 1.817(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.535(10) . ?
C9 C12 1.541(10) . ?
C9 C10 1.542(10) . ?
C9 P3 1.833(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 N13 1.372(12) . ?
C14 C15 1.383(13) . ?
C14 H14A 0.9500 . ?
C15 C16 1.441(16) . ?
C15 H15A 0.9500 . ?
C16 C17 1.397(15) . ?
C16 H16A 0.9500 . ?
C17 C18 1.409(14) . ?
C17 H17A 0.9500 . ?
C18 N13 1.345(13) . ?
C18 H18A 0.9500 . ?
C19 O29 1.251(9) . ?
C19 O28 1.259(9) . ?
C19 C20 1.535(10) . ?
C20 C21 1.511(12) . ?
C20 C23 1.520(12) . ?
C20 C22 1.540(13) . ?
C21 C24 1.583(14) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C25 1.611(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C26 1.585(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C28 1.474(12) . ?
C24 C27 1.488(16) . ?
C24 H24A 1.0000 . ?
C25 C27 1.480(17) . ?
C25 C29 1.543(16) . ?
C25 H25A 1.0000 . ?
C26 C28 1.479(13) . ?
C26 C29 1.492(14) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31A N30A 1.35(2) . ?
C31A C32A 1.400(17) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.384(18) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.38(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.38(3) . ?
C34A H34A 0.9500 . ?
C35A N30A 1.32(3) . ?
C35A H35A 0.9500 . ?
C31B N30B 1.28(3) . ?
C31B C32B 1.40(3) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.39(3) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.41(3) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.39(5) . ?
C34B H34B 0.9500 . ?
C35B N30B 1.37(5) . ?
C35B H35B 0.9500 . ?
Co1 O22 2.045(4) . ?
Co1 O21 2.046(4) . ?
Co1 O25 2.101(4) . ?
Co1 N30A 2.139(7) . ?
Co1 N30B 2.140(9) . ?
Co1 O24 2.155(4) . ?
Co1 O18 2.158(4) . ?
Co2 O29 1.978(5) . ?
Co2 O19 1.988(5) 7_655 ?
Co2 O26 1.992(5) . ?
Co2 O2 2.089(5) 7_655 ?
Co2 O23 2.216(5) . ?
Co3 O27 2.019(5) . ?
Co3 O28 2.034(5) . ?
Co3 O23 2.097(5) . ?
Co3 O14 2.128(5) . ?
Co3 N13 2.220(6) . ?
Co3 O19 2.389(5) 7_655 ?
Mo1 O1 1.689(5) . ?
Mo1 O2 1.745(5) . ?
Mo1 O5 1.890(4) . ?
Mo1 O20 2.017(4) . ?
Mo1 O3 2.119(5) . ?
Mo1 O4 2.337(4) . ?
Mo2 O7 1.688(4) . ?
Mo2 O6 1.718(5) . ?
Mo2 O9 1.908(4) . ?
Mo2 O5 1.929(4) . ?
Mo2 O8 2.320(5) . ?
Mo2 O4 2.365(4) . ?
Mo3 O10 1.683(5) . ?
Mo3 O11 1.704(5) . ?
Mo3 O12 1.925(5) . ?
Mo3 O9 1.933(5) . ?
Mo3 O8 2.333(4) . ?
Mo3 O13 2.373(4) . ?
Mo4 O15 1.692(5) . ?
Mo4 O14 1.746(5) . ?
Mo4 O12 1.893(5) . ?
Mo4 O17 2.021(4) . ?
Mo4 O16 2.102(5) . ?
Mo4 O13 2.357(5) . ?
Mo5 O18 1.717(4) . ?
Mo5 O25 1.741(4) 7_655 ?
Mo5 O4 1.804(4) . ?
Mo5 O13 1.819(4) . ?
O2 Co2 2.089(5) 7_655 ?
O3 P1 1.520(5) . ?
O16 P1 1.534(5) . ?
O8 P1 1.554(5) . ?
O17 P3 1.552(5) . ?
O19 P2 1.531(5) . ?
O19 Co2 1.988(5) 7_655 ?
O19 Co3 2.389(5) 7_655 ?
O20 P2 1.555(5) . ?
O21 P2 1.505(4) . ?
O22 P3 1.515(5) . ?
O23 P3 1.535(5) . ?
O25 Mo5 1.741(4) 7_655 ?
N1 C48 1.474(15) . ?
N1 C44 1.505(16) . ?
N1 C40 1.521(13) . ?
N1 C36 1.541(13) . ?
C36 C37 1.507(18) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.492(17) . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39A 1.538(5) . ?
C38 C39B 1.542(5) . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40 C41 1.478(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.510(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.535(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.558(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.53(2) . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47B 1.539(5) . ?
C46 C47A 1.540(5) . ?
C46 H46C 0.9900 . ?
C46 H46D 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47A H47A 0.9800 . ?
C47A H47B 0.9800 . ?
C47A H47C 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48 C49 1.508(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.50(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.534(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C4 110.1(7) . . ?
C3 C1 C2 110.3(8) . . ?
C4 C1 C2 110.5(7) . . ?
C3 C1 P1 110.2(5) . . ?
C4 C1 P1 107.7(6) . . ?
C2 C1 P1 108.0(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C5 C6 110.0(6) . . ?
C8 C5 C7 109.6(7) . . ?
C6 C5 C7 110.6(7) . . ?
C8 C5 P2 109.8(5) . . ?
C6 C5 P2 108.8(5) . . ?
C7 C5 P2 107.9(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C12 109.9(6) . . ?
C11 C9 C10 109.4(6) . . ?
C12 C9 C10 109.3(6) . . ?
C11 C9 P3 110.1(5) . . ?
C12 C9 P3 108.0(5) . . ?
C10 C9 P3 110.1(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N13 C14 C15 128.1(10) . . ?
N13 C14 H14A 116.0 . . ?
C15 C14 H14A 116.0 . . ?
C14 C15 C16 115.3(11) . . ?
C14 C15 H15A 122.4 . . ?
C16 C15 H15A 122.4 . . ?
C17 C16 C15 118.9(10) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C16 C17 C18 118.3(10) . . ?
C16 C17 H17A 120.8 . . ?
C18 C17 H17A 120.8 . . ?
N13 C18 C17 125.3(10) . . ?
N13 C18 H18A 117.3 . . ?
C17 C18 H18A 117.3 . . ?
O29 C19 O28 125.4(7) . . ?
O29 C19 C20 116.6(7) . . ?
O28 C19 C20 118.0(7) . . ?
C21 C20 C23 108.9(7) . . ?
C21 C20 C19 109.3(7) . . ?
C23 C20 C19 109.0(7) . . ?
C21 C20 C22 108.9(9) . . ?
C23 C20 C22 108.6(8) . . ?
C19 C20 C22 112.1(7) . . ?
C20 C21 C24 110.5(8) . . ?
C20 C21 H21A 109.6 . . ?
C24 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C24 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C20 C22 C25 110.0(8) . . ?
C20 C22 H22A 109.7 . . ?
C25 C22 H22A 109.7 . . ?
C20 C22 H22B 109.7 . . ?
C25 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C20 C23 C26 110.5(7) . . ?
C20 C23 H23A 109.5 . . ?
C26 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C26 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C28 C24 C27 113.9(10) . . ?
C28 C24 C21 107.2(8) . . ?
C27 C24 C21 104.1(9) . . ?
C28 C24 H24A 110.5 . . ?
C27 C24 H24A 110.5 . . ?
C21 C24 H24A 110.5 . . ?
C27 C25 C29 113.5(9) . . ?
C27 C25 C22 105.7(10) . . ?
C29 C25 C22 103.2(10) . . ?
C27 C25 H25A 111.4 . . ?
C29 C25 H25A 111.4 . . ?
C22 C25 H25A 111.4 . . ?
C28 C26 C29 112.6(9) . . ?
C28 C26 C23 105.6(8) . . ?
C29 C26 C23 106.6(8) . . ?
C28 C26 H26A 110.6 . . ?
C29 C26 H26A 110.6 . . ?
C23 C26 H26A 110.6 . . ?
C25 C27 C24 113.1(9) . . ?
C25 C27 H27A 109.0 . . ?
C24 C27 H27A 109.0 . . ?
C25 C27 H27B 109.0 . . ?
C24 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C24 C28 C26 113.5(8) . . ?
C24 C28 H28A 108.9 . . ?
C26 C28 H28A 108.9 . . ?
C24 C28 H28B 108.9 . . ?
C26 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C26 C29 C25 112.1(9) . . ?
C26 C29 H29A 109.2 . . ?
C25 C29 H29A 109.2 . . ?
C26 C29 H29B 109.2 . . ?
C25 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
N30A C31A C32A 123.7(13) . . ?
N30A C31A H31A 118.1 . . ?
C32A C31A H31A 118.1 . . ?
C33A C32A C31A 117.5(13) . . ?
C33A C32A H32A 121.3 . . ?
C31A C32A H32A 121.3 . . ?
C34A C33A C32A 120.0(13) . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 117.3(14) . . ?
C33A C34A H34A 121.4 . . ?
C35A C34A H34A 121.4 . . ?
N30A C35A C34A 125.8(17) . . ?
N30A C35A H35A 117.1 . . ?
C34A C35A H35A 117.1 . . ?
N30B C31B C32B 126(2) . . ?
N30B C31B H31B 117.1 . . ?
C32B C31B H31B 117.1 . . ?
C33B C32B C31B 114(2) . . ?
C33B C32B H32B 122.9 . . ?
C31B C32B H32B 122.9 . . ?
C32B C33B C34B 123(2) . . ?
C32B C33B H33B 118.7 . . ?
C34B C33B H33B 118.7 . . ?
C35B C34B C33B 115(3) . . ?
C35B C34B H34B 122.3 . . ?
C33B C34B H34B 122.3 . . ?
N30B C35B C34B 122(3) . . ?
N30B C35B H35B 118.8 . . ?
C34B C35B H35B 118.8 . . ?
O22 Co1 O21 175.74(18) . . ?
O22 Co1 O25 88.73(18) . . ?
O21 Co1 O25 88.58(17) . . ?
O22 Co1 N30A 94.0(4) . . ?
O21 Co1 N30A 82.8(4) . . ?
O25 Co1 N30A 90.9(6) . . ?
O22 Co1 N30B 83.0(7) . . ?
O21 Co1 N30B 93.5(7) . . ?
O25 Co1 N30B 84.9(9) . . ?
O22 Co1 O24 91.63(19) . . ?
O21 Co1 O24 91.38(18) . . ?
O25 Co1 O24 174.13(17) . . ?
N30A Co1 O24 94.9(6) . . ?
N30B Co1 O24 100.9(9) . . ?
O22 Co1 O18 92.92(17) . . ?
O21 Co1 O18 90.45(16) . . ?
O25 Co1 O18 91.38(16) . . ?
N30A Co1 O18 172.8(4) . . ?
N30B Co1 O18 174.5(5) . . ?
O24 Co1 O18 82.75(16) . . ?
O29 Co2 O19 106.0(2) . 7_655 ?
O29 Co2 O26 111.7(2) . . ?
O19 Co2 O26 141.4(2) 7_655 . ?
O29 Co2 O2 100.1(2) . 7_655 ?
O19 Co2 O2 89.16(19) 7_655 7_655 ?
O26 Co2 O2 91.85(18) . 7_655 ?
O29 Co2 O23 92.7(2) . . ?
O19 Co2 O23 83.28(19) 7_655 . ?
O26 Co2 O23 87.19(18) . . ?
O2 Co2 O23 166.50(18) 7_655 . ?
O27 Co3 O28 156.8(2) . . ?
O27 Co3 O23 110.7(2) . . ?
O28 Co3 O23 87.6(2) . . ?
O27 Co3 O14 86.80(19) . . ?
O28 Co3 O14 109.6(2) . . ?
O23 Co3 O14 85.76(18) . . ?
O27 Co3 N13 82.9(2) . . ?
O28 Co3 N13 80.8(2) . . ?
O23 Co3 N13 165.4(2) . . ?
O14 Co3 N13 89.8(2) . . ?
O27 Co3 O19 78.68(18) . 7_655 ?
O28 Co3 O19 92.3(2) . 7_655 ?
O23 Co3 O19 76.87(18) . 7_655 ?
O14 Co3 O19 151.55(18) . 7_655 ?
N13 Co3 O19 112.2(2) . 7_655 ?
O1 Mo1 O2 103.8(2) . . ?
O1 Mo1 O5 100.5(2) . . ?
O2 Mo1 O5 99.4(2) . . ?
O1 Mo1 O20 100.5(2) . . ?
O2 Mo1 O20 89.84(19) . . ?
O5 Mo1 O20 154.32(18) . . ?
O1 Mo1 O3 94.8(2) . . ?
O2 Mo1 O3 159.87(19) . . ?
O5 Mo1 O3 84.6(2) . . ?
O20 Mo1 O3 79.05(18) . . ?
O1 Mo1 O4 171.1(2) . . ?
O2 Mo1 O4 84.99(18) . . ?
O5 Mo1 O4 76.09(16) . . ?
O20 Mo1 O4 80.97(16) . . ?
O3 Mo1 O4 76.77(16) . . ?
O7 Mo2 O6 103.9(2) . . ?
O7 Mo2 O9 102.6(2) . . ?
O6 Mo2 O9 97.8(2) . . ?
O7 Mo2 O5 98.1(2) . . ?
O6 Mo2 O5 99.7(2) . . ?
O9 Mo2 O5 148.77(19) . . ?
O7 Mo2 O8 95.4(2) . . ?
O6 Mo2 O8 160.22(18) . . ?
O9 Mo2 O8 73.59(17) . . ?
O5 Mo2 O8 81.40(18) . . ?
O7 Mo2 O4 168.2(2) . . ?
O6 Mo2 O4 86.68(18) . . ?
O9 Mo2 O4 80.70(17) . . ?
O5 Mo2 O4 74.73(16) . . ?
O8 Mo2 O4 74.49(15) . . ?
O10 Mo3 O11 104.5(3) . . ?
O10 Mo3 O12 99.4(2) . . ?
O11 Mo3 O12 100.3(2) . . ?
O10 Mo3 O9 102.5(2) . . ?
O11 Mo3 O9 98.0(2) . . ?
O12 Mo3 O9 146.80(19) . . ?
O10 Mo3 O8 91.4(2) . . ?
O11 Mo3 O8 163.2(2) . . ?
O12 Mo3 O8 82.04(18) . . ?
O9 Mo3 O8 72.85(17) . . ?
O10 Mo3 O13 166.1(2) . . ?
O11 Mo3 O13 88.7(2) . . ?
O12 Mo3 O13 73.56(17) . . ?
O9 Mo3 O13 79.44(17) . . ?
O8 Mo3 O13 75.94(15) . . ?
O15 Mo4 O14 104.1(2) . . ?
O15 Mo4 O12 99.2(2) . . ?
O14 Mo4 O12 100.1(2) . . ?
O15 Mo4 O17 100.5(2) . . ?
O14 Mo4 O17 90.3(2) . . ?
O12 Mo4 O17 154.8(2) . . ?
O15 Mo4 O16 94.8(2) . . ?
O14 Mo4 O16 159.1(2) . . ?
O12 Mo4 O16 85.32(19) . . ?
O17 Mo4 O16 77.45(18) . . ?
O15 Mo4 O13 168.6(2) . . ?
O14 Mo4 O13 86.57(19) . . ?
O12 Mo4 O13 74.45(18) . . ?
O17 Mo4 O13 83.35(17) . . ?
O16 Mo4 O13 75.41(17) . . ?
O18 Mo5 O25 108.2(2) . 7_655 ?
O18 Mo5 O4 109.26(19) . . ?
O25 Mo5 O4 109.7(2) 7_655 . ?
O18 Mo5 O13 109.5(2) . . ?
O25 Mo5 O13 109.2(2) 7_655 . ?
O4 Mo5 O13 111.0(2) . . ?
C18 N13 C14 113.4(8) . . ?
C18 N13 Co3 125.6(6) . . ?
C14 N13 Co3 119.9(6) . . ?
C35A N30A C31A 115.7(13) . . ?
C35A N30A Co1 122.9(15) . . ?
C31A N30A Co1 119.9(12) . . ?
C31B N30B C35B 119(2) . . ?
C31B N30B Co1 123.8(17) . . ?
C35B N30B Co1 118(2) . . ?
Mo1 O2 Co2 136.2(2) . 7_655 ?
P1 O3 Mo1 136.4(3) . . ?
Mo5 O4 Mo1 143.7(2) . . ?
Mo5 O4 Mo2 120.7(2) . . ?
Mo1 O4 Mo2 89.19(14) . . ?
Mo1 O5 Mo2 119.6(2) . . ?
P1 O16 Mo4 137.3(3) . . ?
P1 O8 Mo2 131.2(3) . . ?
P1 O8 Mo3 130.0(3) . . ?
Mo2 O8 Mo3 89.87(15) . . ?
Mo2 O9 Mo3 117.7(2) . . ?
Mo4 O12 Mo3 122.0(2) . . ?
Mo5 O13 Mo4 139.1(2) . . ?
Mo5 O13 Mo3 121.3(2) . . ?
Mo4 O13 Mo3 89.84(15) . . ?
Mo4 O14 Co3 143.1(3) . . ?
P3 O17 Mo4 136.4(3) . . ?
Mo5 O18 Co1 167.8(2) . . ?
P2 O19 Co2 131.9(3) . 7_655 ?
P2 O19 Co3 133.5(3) . 7_655 ?
Co2 O19 Co3 91.40(19) 7_655 7_655 ?
P2 O20 Mo1 137.2(3) . . ?
P2 O21 Co1 137.0(3) . . ?
P3 O22 Co1 133.5(3) . . ?
P3 O23 Co3 136.7(3) . . ?
P3 O23 Co2 129.7(3) . . ?
Co3 O23 Co2 93.60(19) . . ?
Mo5 O25 Co1 148.2(2) 7_655 . ?
C19 O28 Co3 135.7(5) . . ?
C19 O29 Co2 125.1(5) . . ?
O3 P1 O16 109.1(3) . . ?
O3 P1 O8 111.9(3) . . ?
O16 P1 O8 111.6(3) . . ?
O3 P1 C1 109.0(3) . . ?
O16 P1 C1 107.0(4) . . ?
O8 P1 C1 108.2(3) . . ?
O21 P2 O19 111.5(3) . . ?
O21 P2 O20 108.9(3) . . ?
O19 P2 O20 112.5(3) . . ?
O21 P2 C5 109.1(3) . . ?
O19 P2 C5 108.8(3) . . ?
O20 P2 C5 105.9(3) . . ?
O22 P3 O23 111.4(3) . . ?
O22 P3 O17 108.9(3) . . ?
O23 P3 O17 112.0(3) . . ?
O22 P3 C9 107.5(3) . . ?
O23 P3 C9 110.4(3) . . ?
O17 P3 C9 106.4(3) . . ?
C48 N1 C44 110.1(11) . . ?
C48 N1 C40 109.3(8) . . ?
C44 N1 C40 112.1(10) . . ?
C48 N1 C36 107.9(9) . . ?
C44 N1 C36 107.2(8) . . ?
C40 N1 C36 110.1(10) . . ?
C37 C36 N1 115.4(9) . . ?
C37 C36 H36A 108.4 . . ?
N1 C36 H36A 108.4 . . ?
C37 C36 H36B 108.4 . . ?
N1 C36 H36B 108.4 . . ?
H36A C36 H36B 107.5 . . ?
C38 C37 C36 106.9(12) . . ?
C38 C37 H37C 110.3 . . ?
C36 C37 H37C 110.3 . . ?
C38 C37 H37D 110.3 . . ?
C36 C37 H37D 110.3 . . ?
H37C C37 H37D 108.6 . . ?
C38 C37 H37A 110.3 . . ?
C36 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
C36 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
C37 C38 C39A 112.5(17) . . ?
C37 C38 C39B 94.5(18) . . ?
C37 C38 H38C 112.8 . . ?
C39B C38 H38C 112.8 . . ?
C37 C38 H38D 112.8 . . ?
C39B C38 H38D 112.8 . . ?
H38C C38 H38D 110.3 . . ?
C37 C38 H38A 109.1 . . ?
C39A C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C39A C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39A H39A 109.5 . . ?
C38 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C38 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38 C39B H39D 109.5 . . ?
C38 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C38 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C41 C40 N1 117.1(8) . . ?
C41 C40 H40A 108.0 . . ?
N1 C40 H40A 108.0 . . ?
C41 C40 H40B 108.0 . . ?
N1 C40 H40B 108.0 . . ?
H40A C40 H40B 107.3 . . ?
C40 C41 C42 110.3(9) . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 C43 113.2(9) . . ?
C41 C42 H42A 108.9 . . ?
C43 C42 H42A 108.9 . . ?
C41 C42 H42B 108.9 . . ?
C43 C42 H42B 108.9 . . ?
H42A C42 H42B 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N1 C44 C45 116.2(10) . . ?
N1 C44 H44A 108.2 . . ?
C45 C44 H44A 108.2 . . ?
N1 C44 H44B 108.2 . . ?
C45 C44 H44B 108.2 . . ?
H44A C44 H44B 107.4 . . ?
C46 C45 C44 110.9(11) . . ?
C46 C45 H45C 109.5 . . ?
C44 C45 H45C 109.5 . . ?
C46 C45 H45D 109.5 . . ?
C44 C45 H45D 109.5 . . ?
H45C C45 H45D 108.1 . . ?
C46 C45 H45A 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 C47B 127(2) . . ?
C45 C46 C47A 111(2) . . ?
C45 C46 H46C 105.5 . . ?
C47B C46 H46C 105.5 . . ?
C45 C46 H46D 105.5 . . ?
C47B C46 H46D 105.5 . . ?
H46C C46 H46D 106.1 . . ?
C45 C46 H46A 109.3 . . ?
C47A C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C47A C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C46 C47A H47A 109.5 . . ?
C46 C47A H47B 109.5 . . ?
H47A C47A H47B 109.5 . . ?
C46 C47A H47C 109.5 . . ?
H47A C47A H47C 109.5 . . ?
H47B C47A H47C 109.5 . . ?
C46 C47B H47D 109.5 . . ?
C46 C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C46 C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
N1 C48 C49 118.8(12) . . ?
N1 C48 H48A 107.6 . . ?
C49 C48 H48A 107.6 . . ?
N1 C48 H48B 107.6 . . ?
C49 C48 H48B 107.6 . . ?
H48A C48 H48B 107.1 . . ?
C50 C49 C48 112.4(13) . . ?
C50 C49 H49A 109.1 . . ?
C48 C49 H49A 109.1 . . ?
C50 C49 H49B 109.1 . . ?
C48 C49 H49B 109.1 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 C51 112.2(15) . . ?
C49 C50 H50A 109.2 . . ?
C51 C50 H50A 109.2 . . ?
C49 C50 H50B 109.2 . . ?
C51 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N13 C14 C15 C16 -7.5(19) . . . . ?
C14 C15 C16 C17 5.5(17) . . . . ?
C15 C16 C17 C18 1.1(19) . . . . ?
C16 C17 C18 N13 -7(2) . . . . ?
O29 C19 C20 C21 -61.1(10) . . . . ?
O28 C19 C20 C21 119.6(8) . . . . ?
O29 C19 C20 C23 57.9(9) . . . . ?
O28 C19 C20 C23 -121.4(8) . . . . ?
O29 C19 C20 C22 178.1(8) . . . . ?
O28 C19 C20 C22 -1.1(11) . . . . ?
C23 C20 C21 C24 57.8(10) . . . . ?
C19 C20 C21 C24 176.8(8) . . . . ?
C22 C20 C21 C24 -60.5(10) . . . . ?
C21 C20 C22 C25 57.0(12) . . . . ?
C23 C20 C22 C25 -61.5(12) . . . . ?
C19 C20 C22 C25 178.0(9) . . . . ?
C21 C20 C23 C26 -59.3(10) . . . . ?
C19 C20 C23 C26 -178.5(7) . . . . ?
C22 C20 C23 C26 59.1(10) . . . . ?
C20 C21 C24 C28 -58.1(11) . . . . ?
C20 C21 C24 C27 62.9(11) . . . . ?
C20 C22 C25 C27 -57.3(12) . . . . ?
C20 C22 C25 C29 62.1(12) . . . . ?
C20 C23 C26 C28 60.0(10) . . . . ?
C20 C23 C26 C29 -60.0(10) . . . . ?
C29 C25 C27 C24 -47.1(13) . . . . ?
C22 C25 C27 C24 65.3(12) . . . . ?
C28 C24 C27 C25 49.0(13) . . . . ?
C21 C24 C27 C25 -67.4(11) . . . . ?
C27 C24 C28 C26 -51.6(12) . . . . ?
C21 C24 C28 C26 63.0(12) . . . . ?
C29 C26 C28 C24 52.4(12) . . . . ?
C23 C26 C28 C24 -63.5(11) . . . . ?
C28 C26 C29 C25 -50.1(12) . . . . ?
C23 C26 C29 C25 65.3(11) . . . . ?
C27 C25 C29 C26 48.1(13) . . . . ?
C22 C25 C29 C26 -65.8(12) . . . . ?
N30A C31A C32A C33A 0(2) . . . . ?
C31A C32A C33A C34A 1(2) . . . . ?
C32A C33A C34A C35A 0(3) . . . . ?
C33A C34A C35A N30A -2(4) . . . . ?
N30B C31B C32B C33B 7(4) . . . . ?
C31B C32B C33B C34B -4(4) . . . . ?
C32B C33B C34B C35B -4(5) . . . . ?
C33B C34B C35B N30B 11(6) . . . . ?
C17 C18 N13 C14 6.0(18) . . . . ?
C17 C18 N13 Co3 173.7(10) . . . . ?
C15 C14 N13 C18 1.9(17) . . . . ?
C15 C14 N13 Co3 -166.5(10) . . . . ?
C34A C35A N30A C31A 3(3) . . . . ?
C34A C35A N30A Co1 168.8(19) . . . . ?
C32A C31A N30A C35A -1(2) . . . . ?
C32A C31A N30A Co1 -167.9(11) . . . . ?
C32B C31B N30B C35B -1(5) . . . . ?
C32B C31B N30B Co1 178(2) . . . . ?
C34B C35B N30B C31B -9(6) . . . . ?
C34B C35B N30B Co1 172(3) . . . . ?
O1 Mo1 O2 Co2 -136.1(3) . . . 7_655 ?
O5 Mo1 O2 Co2 120.6(3) . . . 7_655 ?
O20 Mo1 O2 Co2 -35.3(3) . . . 7_655 ?
O3 Mo1 O2 Co2 20.7(8) . . . 7_655 ?
O4 Mo1 O2 Co2 45.7(3) . . . 7_655 ?
O18 Mo5 O4 Mo1 23.0(4) . . . . ?
O25 Mo5 O4 Mo1 141.3(4) 7_655 . . . ?
O13 Mo5 O4 Mo1 -97.9(4) . . . . ?
O18 Mo5 O4 Mo2 164.2(2) . . . . ?
O25 Mo5 O4 Mo2 -77.5(3) 7_655 . . . ?
O13 Mo5 O4 Mo2 43.3(3) . . . . ?
O1 Mo1 O5 Mo2 177.2(3) . . . . ?
O2 Mo1 O5 Mo2 -76.7(3) . . . . ?
O20 Mo1 O5 Mo2 33.1(6) . . . . ?
O3 Mo1 O5 Mo2 83.4(3) . . . . ?
O4 Mo1 O5 Mo2 5.7(2) . . . . ?
O15 Mo4 O12 Mo3 -173.5(3) . . . . ?
O14 Mo4 O12 Mo3 80.3(3) . . . . ?
O17 Mo4 O12 Mo3 -32.6(6) . . . . ?
O16 Mo4 O12 Mo3 -79.4(3) . . . . ?
O13 Mo4 O12 Mo3 -3.2(2) . . . . ?
O18 Mo5 O13 Mo4 -27.0(4) . . . . ?
O25 Mo5 O13 Mo4 -145.3(3) 7_655 . . . ?
O4 Mo5 O13 Mo4 93.7(4) . . . . ?
O18 Mo5 O13 Mo3 -161.2(2) . . . . ?
O25 Mo5 O13 Mo3 80.5(3) 7_655 . . . ?
O4 Mo5 O13 Mo3 -40.5(3) . . . . ?
O15 Mo4 O14 Co3 137.8(4) . . . . ?
O12 Mo4 O14 Co3 -120.0(4) . . . . ?
O17 Mo4 O14 Co3 36.8(5) . . . . ?
O16 Mo4 O14 Co3 -16.5(9) . . . . ?
O13 Mo4 O14 Co3 -46.5(4) . . . . ?
O25 Mo5 O18 Co1 -175.3(11) 7_655 . . . ?
O4 Mo5 O18 Co1 -55.9(12) . . . . ?
O13 Mo5 O18 Co1 65.8(12) . . . . ?
O29 C19 O28 Co3 6.8(13) . . . . ?
C20 C19 O28 Co3 -174.0(5) . . . . ?
O28 C19 O29 Co2 -2.9(11) . . . . ?
C20 C19 O29 Co2 177.8(5) . . . . ?
Mo1 O3 P1 O16 -127.3(4) . . . . ?
Mo1 O3 P1 O8 -3.4(5) . . . . ?
Mo1 O3 P1 C1 116.1(5) . . . . ?
Mo4 O16 P1 O3 142.2(4) . . . . ?
Mo4 O16 P1 O8 18.1(5) . . . . ?
Mo4 O16 P1 C1 -100.0(5) . . . . ?
Mo2 O8 P1 O3 2.9(4) . . . . ?
Mo3 O8 P1 O3 -134.0(3) . . . . ?
Mo2 O8 P1 O16 125.4(3) . . . . ?
Mo3 O8 P1 O16 -11.5(4) . . . . ?
Mo2 O8 P1 C1 -117.2(4) . . . . ?
Mo3 O8 P1 C1 106.0(4) . . . . ?
C3 C1 P1 O3 179.8(6) . . . . ?
C4 C1 P1 O3 -60.1(6) . . . . ?
C2 C1 P1 O3 59.2(7) . . . . ?
C3 C1 P1 O16 61.9(7) . . . . ?
C4 C1 P1 O16 -178.0(5) . . . . ?
C2 C1 P1 O16 -58.6(7) . . . . ?
C3 C1 P1 O8 -58.4(7) . . . . ?
C4 C1 P1 O8 61.7(6) . . . . ?
C2 C1 P1 O8 -178.9(6) . . . . ?
Co1 O21 P2 O19 116.3(4) . . . . ?
Co1 O21 P2 O20 -8.4(5) . . . . ?
Co1 O21 P2 C5 -123.5(4) . . . . ?
Co2 O19 P2 O21 -116.6(4) 7_655 . . . ?
Co3 O19 P2 O21 37.4(5) 7_655 . . . ?
Co2 O19 P2 O20 6.1(5) 7_655 . . . ?
Co3 O19 P2 O20 160.0(3) 7_655 . . . ?
Co2 O19 P2 C5 123.1(4) 7_655 . . . ?
Co3 O19 P2 C5 -83.0(5) 7_655 . . . ?
Mo1 O20 P2 O21 156.8(3) . . . . ?
Mo1 O20 P2 O19 32.7(5) . . . . ?
Mo1 O20 P2 C5 -86.0(4) . . . . ?
C8 C5 P2 O21 -48.3(6) . . . . ?
C6 C5 P2 O21 -168.8(5) . . . . ?
C7 C5 P2 O21 71.2(6) . . . . ?
C8 C5 P2 O19 73.6(6) . . . . ?
C6 C5 P2 O19 -46.9(6) . . . . ?
C7 C5 P2 O19 -167.0(5) . . . . ?
C8 C5 P2 O20 -165.3(5) . . . . ?
C6 C5 P2 O20 74.2(6) . . . . ?
C7 C5 P2 O20 -45.9(6) . . . . ?
Co1 O22 P3 O23 -105.5(4) . . . . ?
Co1 O22 P3 O17 18.5(5) . . . . ?
Co1 O22 P3 C9 133.4(4) . . . . ?
Co3 O23 P3 O22 142.8(4) . . . . ?
Co2 O23 P3 O22 -34.0(4) . . . . ?
Co3 O23 P3 O17 20.6(5) . . . . ?
Co2 O23 P3 O17 -156.3(3) . . . . ?
Co3 O23 P3 C9 -97.8(4) . . . . ?
Co2 O23 P3 C9 85.3(4) . . . . ?
Mo4 O17 P3 O22 -159.9(4) . . . . ?
Mo4 O17 P3 O23 -36.2(5) . . . . ?
Mo4 O17 P3 C9 84.5(5) . . . . ?
C11 C9 P3 O22 57.1(5) . . . . ?
C12 C9 P3 O22 -63.0(6) . . . . ?
C10 C9 P3 O22 177.7(5) . . . . ?
C11 C9 P3 O23 -64.6(5) . . . . ?
C12 C9 P3 O23 175.4(5) . . . . ?
C10 C9 P3 O23 56.1(6) . . . . ?
C11 C9 P3 O17 173.7(5) . . . . ?
C12 C9 P3 O17 53.6(6) . . . . ?
C10 C9 P3 O17 -65.7(6) . . . . ?
C48 N1 C36 C37 -67.5(15) . . . . ?
C44 N1 C36 C37 173.9(13) . . . . ?
C40 N1 C36 C37 51.7(15) . . . . ?
N1 C36 C37 C38 171.2(12) . . . . ?
C36 C37 C38 C39A 173.7(18) . . . . ?
C36 C37 C38 C39B -94(2) . . . . ?
C48 N1 C40 C41 175.9(11) . . . . ?
C44 N1 C40 C41 -61.8(14) . . . . ?
C36 N1 C40 C41 57.5(14) . . . . ?
N1 C40 C41 C42 -178.6(10) . . . . ?
C40 C41 C42 C43 175.4(11) . . . . ?
C48 N1 C44 C45 60.9(17) . . . . ?
C40 N1 C44 C45 -61.1(18) . . . . ?
C36 N1 C44 C45 178.0(14) . . . . ?
N1 C44 C45 C46 -167.4(16) . . . . ?
C44 C45 C46 C47B -177(4) . . . . ?
C44 C45 C46 C47A -67(2) . . . . ?
C44 N1 C48 C49 49.2(14) . . . . ?
C40 N1 C48 C49 172.8(11) . . . . ?
C36 N1 C48 C49 -67.5(15) . . . . ?
N1 C48 C49 C50 159.4(12) . . . . ?
C48 C49 C50 C51 176.3(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6A O1 0.98 2.51 3.460(9) 163 .
C10 H10A O15 0.98 2.46 3.407(10) 163 .
C14 H14A O11 0.95 2.13 3.050(12) 164 .
C18 H18A O28 0.95 2.36 2.893(12) 115 .
C31A H31A O25 0.95 2.49 3.087(13) 121 .
C31B H31B O25 0.95 2.31 2.90(2) 120 .
C36 H36A O5 0.99 2.42 3.219(12) 137 .
C36 H36B O7 0.99 2.49 3.328(13) 142 .
C40 H40A O15 0.99 2.59 3.544(12) 161 4_655
C44 H44A O6 0.99 2.59 3.155(12) 116 .
C48 H48A O12 0.99 2.46 3.440(12) 170 4_655

_refine_diff_density_max         1.494
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.159

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fs057
_database_code_depnum_ccdc_archive 'CCDC 1876739'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2017-08-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C22 H42 Co3 Mo5 N O29 P3, C16 H36 N, 3.75(C2 H3 N)'
_chemical_formula_sum            'C45.50 H87.25 Co3 Mo5 N5.75 O29 P3'
_chemical_formula_weight         1928.36
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7500(4)
_cell_length_b                   16.8554(5)
_cell_length_c                   17.1095(5)
_cell_angle_alpha                107.6320(10)
_cell_angle_beta                 95.0120(10)
_cell_angle_gamma                101.6640(10)
_cell_volume                     3653.79(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0659 before and 0.0578 after correction. The Ratio of minimum to maximum transmission is 0.9130. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1937
_exptl_crystal_size_max          0.131
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.1118
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            73920
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.089
_diffrn_reflns_theta_min         1.532
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.968
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14007
_reflns_number_total             22705
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         1.636
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     848
_refine_ls_number_reflns         22705
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      15.259
_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)+(0.0363P)²+2.6196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          ?
_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
 N1_1-C1_1
 N1_2-C1_2
 N1_3-C1_3
 N1_4-C1_4
 1.16 with sigma of 0.01
 C2_1-C1_1
 C2_2-C1_2
 C2_3-C1_3
 C2_4-C1_4
 1.43 with sigma of 0.01
3. Others
 Fixed Sof: N1(0.75) C1(0.75) C2(0.75) H2A(0.75) H2B(0.75) H2C(0.75)
4.a Riding coordinates:
 O7(H7A,H7B), O25(H25A,H25B), O24(H24A,H24B)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C23(H23A,H23B), C24(H24C,H24D), C27(H27A,H27B), C33(H33A,H33B),
 C37(H37A,H37B), C28(H28A,H28B), C31(H31A,H31B), C35(H35A,H35B), C32(H32A,H32B),
  C25(H25C,H25D), C29(H29A,H29B), C36(H36A,H36B)
4.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C18(H18), C15(H15), C17(H17), C4(H4), C5(H5)
4.d Idealised Me refined as rotating group:
 C7(H7C,H7D,H7E), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C22(H22A,H22B,H22C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C), C38(H38A,
 H38B,H38C), C26(H26A,H26B,H26C), C2(H2A,H2B,H2C), C2(H2A,H2B,H2C), C2(H2A,H2B,
 H2C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Mo1 Mo 0.42769(2) 0.45383(3) 0.35404(2) 0.01096(8) Uani 1 1 d . . . . .
Mo4 Mo 0.16604(3) 0.28811(3) 0.29673(2) 0.01304(8) Uani 1 1 d . . . . .
Mo3 Mo 0.37140(3) 0.63817(3) 0.27980(2) 0.01356(8) Uani 1 1 d . . . . .
Mo5 Mo 0.32017(3) 0.28412(3) 0.15895(2) 0.01484(9) Uani 1 1 d . . . . .
Mo2 Mo 0.42734(3) 0.47256(3) 0.14714(2) 0.01518(9) Uani 1 1 d . . . . .
Co3 Co 0.32961(4) 0.56543(4) 0.55423(4) 0.01240(13) Uani 1 1 d . . . . .
Co2 Co 0.66842(4) 0.77772(4) 0.58042(4) 0.01461(13) Uani 1 1 d . . . . .
Co1 Co 0.61755(4) 0.70447(4) 0.39185(4) 0.01479(13) Uani 1 1 d . . . . .
P1 P 0.42360(8) 0.72189(8) 0.48610(7) 0.0127(2) Uani 1 1 d . . . . .
P2 P 0.20869(8) 0.36359(8) 0.50413(7) 0.0129(2) Uani 1 1 d . . . . .
P3 P 0.19348(8) 0.45321(8) 0.22050(7) 0.0132(2) Uani 1 1 d . . . . .
O29 O 0.5440(2) 0.4308(2) 0.36719(18) 0.0146(7) Uani 1 1 d . . . . .
O12 O 0.1864(2) 0.3690(2) 0.41541(18) 0.0158(7) Uani 1 1 d . . . . .
O11 O 0.2514(2) 0.4527(2) 0.56556(18) 0.0158(7) Uani 1 1 d . . . . .
O4 O 0.5375(2) 0.7373(2) 0.48322(18) 0.0144(7) Uani 1 1 d . . . . .
O10 O 0.3982(2) 0.5026(2) 0.44975(18) 0.0145(7) Uani 1 1 d . . . . .
O9 O 0.3982(2) 0.6860(2) 0.55485(18) 0.0157(7) Uani 1 1 d . . . . .
O15 O 0.2426(2) 0.5457(2) 0.27594(18) 0.0154(7) Uani 1 1 d . . . . .
O18 O 0.1879(2) 0.2525(2) 0.18587(18) 0.0147(7) Uani 1 1 d . . . . .
O16 O 0.1508(2) 0.4017(2) 0.27475(18) 0.0156(7) Uani 1 1 d . . . . .
O13 O 0.3321(2) 0.3555(2) 0.30254(18) 0.0139(7) Uani 1 1 d . . . . .
O7 O 0.5698(2) 0.7789(2) 0.65786(19) 0.0175(7) Uani 1 1 d . . . . .
H7A H 0.5092 0.7442 0.6403 0.026 Uiso 1 1 d R . . . .
H7B H 0.5783 0.7870 0.7115 0.026 Uiso 1 1 d R . . . .
O14 O 0.2683(2) 0.4106(2) 0.16907(18) 0.0139(6) Uani 1 1 d . . . . .
O25 O 0.6565(2) 0.6028(2) 0.32036(19) 0.0175(7) Uani 1 1 d . . . . .
H25A H 0.6083 0.5734 0.2780 0.026 Uiso 1 1 d R . . . .
H25B H 0.6609 0.5666 0.3477 0.026 Uiso 1 1 d R . . . .
O2 O 0.3713(2) 0.5721(2) 0.17040(19) 0.0168(7) Uani 1 1 d . . . . .
O8 O 0.3623(2) 0.6597(2) 0.40200(18) 0.0142(7) Uani 1 1 d . . . . .
O17 O 0.4384(2) 0.3728(2) 0.17611(19) 0.0160(7) Uani 1 1 d . . . . .
O24 O 0.2103(2) 0.5524(2) 0.45836(19) 0.0171(7) Uani 1 1 d . . . . .
H24A H 0.1859 0.4994 0.4263 0.007(12) Uiso 1 1 d R . . . .
H24B H 0.2374 0.5782 0.4253 0.06(2) Uiso 1 1 d R . . . .
O3 O 0.4977(2) 0.6959(2) 0.30678(18) 0.0159(7) Uani 1 1 d . . . . .
O23 O 0.2828(2) 0.3067(2) 0.50656(18) 0.0157(7) Uani 1 1 d . . . . .
O27 O 0.3956(2) 0.4319(2) 0.04266(19) 0.0201(7) Uani 1 1 d . . . . .
O21 O 0.2163(2) 0.2156(2) 0.33240(19) 0.0162(7) Uani 1 1 d . . . . .
O6 O 0.7009(2) 0.8245(2) 0.40590(19) 0.0212(8) Uani 1 1 d . . . . .
O22 O 0.0407(2) 0.2459(2) 0.28214(19) 0.0192(7) Uani 1 1 d . . . . .
O1 O 0.4340(2) 0.5259(2) 0.29439(18) 0.0139(6) Uani 1 1 d . . . . .
O19 O 0.2910(2) 0.2444(2) 0.05410(19) 0.0203(7) Uani 1 1 d . . . . .
O20 O 0.3743(2) 0.2100(2) 0.18466(19) 0.0199(7) Uani 1 1 d . . . . .
O28 O 0.5529(2) 0.5228(2) 0.16464(19) 0.0192(7) Uani 1 1 d . . . . .
O5 O 0.7193(2) 0.8796(2) 0.5473(2) 0.0198(7) Uani 1 1 d . . . . .
O26 O 0.3089(2) 0.7101(2) 0.26259(19) 0.0195(7) Uani 1 1 d . . . . .
N1 N 0.2702(3) 0.6295(3) 0.6590(2) 0.0158(8) Uani 1 1 d . . . . .
C6 C 0.0896(3) 0.4577(3) 0.1498(3) 0.0208(10) Uani 1 1 d . . . . .
C10 C 0.0896(3) 0.3152(3) 0.5295(3) 0.0153(9) Uani 1 1 d . . . . .
C14 C 0.3289(3) 0.6880(3) 0.7265(3) 0.0218(11) Uani 1 1 d . . . . .
H14 H 0.3998 0.6977 0.7294 0.026 Uiso 1 1 calc R . . . .
C7 C 0.0332(4) 0.3661(3) 0.0968(3) 0.0285(12) Uani 1 1 d . . . . .
H7C H 0.0120 0.3330 0.1332 0.043 Uiso 1 1 calc GR . . . .
H7D H 0.0776 0.3389 0.0614 0.043 Uiso 1 1 calc GR . . . .
H7E H -0.0262 0.3680 0.0619 0.043 Uiso 1 1 calc GR . . . .
C16 C 0.1870(4) 0.7196(4) 0.7892(3) 0.0308(13) Uani 1 1 d . . . . .
H16 H 0.1588 0.7505 0.8340 0.037 Uiso 1 1 calc R . . . .
C8 C 0.0207(4) 0.5049(4) 0.1999(3) 0.0279(12) Uani 1 1 d . . . . .
H8A H 0.0586 0.5630 0.2332 0.042 Uiso 1 1 calc GR . . . .
H8B H -0.0058 0.4741 0.2368 0.042 Uiso 1 1 calc GR . . . .
H8C H -0.0352 0.5079 0.1622 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.1707(3) 0.6155(3) 0.6565(3) 0.0219(11) Uani 1 1 d . . . . .
H18 H 0.1285 0.5738 0.6087 0.026 Uiso 1 1 calc R . . . .
C9 C 0.1328(4) 0.5067(4) 0.0925(3) 0.0270(12) Uani 1 1 d . . . . .
H9A H 0.1745 0.4744 0.0581 0.040 Uiso 1 1 calc GR . . . .
H9B H 0.1740 0.5634 0.1265 0.040 Uiso 1 1 calc GR . . . .
H9C H 0.0775 0.5132 0.0567 0.040 Uiso 1 1 calc GR . . . .
C15 C 0.2904(4) 0.7350(4) 0.7923(3) 0.0300(12) Uani 1 1 d . . . . .
H15 H 0.3340 0.7771 0.8389 0.036 Uiso 1 1 calc R . . . .
C17 C 0.1260(4) 0.6591(4) 0.7205(3) 0.0289(12) Uani 1 1 d . . . . .
H17 H 0.0549 0.6472 0.7169 0.035 Uiso 1 1 calc R . . . .
C19 C 0.3853(3) 0.8221(3) 0.5047(3) 0.0171(9) Uani 1 1 d . . . . .
C2 C 0.7809(3) 0.9697(3) 0.4707(3) 0.0221(11) Uani 1 1 d . . . . .
H2A H 0.7593 0.9729 0.4152 0.027 Uiso 1 1 calc R . . . .
H2B H 0.7598 1.0152 0.5126 0.027 Uiso 1 1 calc R . . . .
C1 C 0.7287(3) 0.8828(3) 0.4747(3) 0.0203(10) Uani 1 1 d . . . . .
C11 C 0.0113(3) 0.3639(4) 0.5114(4) 0.0301(13) Uani 1 1 d . . . . .
H11A H 0.0048 0.3603 0.4528 0.045 Uiso 1 1 calc GR . . . .
H11B H 0.0333 0.4242 0.5466 0.045 Uiso 1 1 calc GR . . . .
H11C H -0.0539 0.3382 0.5233 0.045 Uiso 1 1 calc GR . . . .
C3 C 0.8947(3) 0.9859(3) 0.4863(3) 0.0212(10) Uani 1 1 d . . . . .
C20 C 0.4205(4) 0.8792(3) 0.5955(3) 0.0254(11) Uani 1 1 d . . . . .
H20A H 0.3887 0.8504 0.6319 0.038 Uiso 1 1 calc GR . . . .
H20B H 0.4015 0.9339 0.6040 0.038 Uiso 1 1 calc GR . . . .
H20C H 0.4937 0.8900 0.6087 0.038 Uiso 1 1 calc GR . . . .
C4 C 0.9465(4) 0.9558(3) 0.4215(3) 0.0228(11) Uani 1 1 d . . . . .
H4 H 0.9100 0.9258 0.3671 0.027 Uiso 1 1 calc R . . . .
C21 C 0.2693(3) 0.7994(3) 0.4855(3) 0.0259(12) Uani 1 1 d . . . . .
H21A H 0.2472 0.7661 0.4266 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.2456 0.8523 0.4985 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.2416 0.7655 0.5194 0.039 Uiso 1 1 calc GR . . . .
C12 C 0.0536(3) 0.2202(3) 0.4769(3) 0.0244(11) Uani 1 1 d . . . . .
H12A H 0.1023 0.1890 0.4899 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.0474 0.2145 0.4179 0.037 Uiso 1 1 calc GR . . . .
H12C H -0.0120 0.1962 0.4894 0.037 Uiso 1 1 calc GR . . . .
C13 C 0.1025(4) 0.3228(4) 0.6223(3) 0.0341(14) Uani 1 1 d . . . . .
H13A H 0.1254 0.3834 0.6565 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.1523 0.2918 0.6335 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.0379 0.2979 0.6357 0.051 Uiso 1 1 calc GR . . . .
C5 C 0.9487(4) 1.0313(3) 0.5653(3) 0.0237(11) Uani 1 1 d . . . . .
H5 H 0.9147 1.0533 0.6100 0.028 Uiso 1 1 calc R . . . .
C22 C 0.4303(4) 0.8698(3) 0.4478(3) 0.0275(12) Uani 1 1 d . . . . .
H22A H 0.5038 0.8852 0.4616 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.4058 0.9219 0.4558 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.4099 0.8326 0.3898 0.041 Uiso 1 1 calc GR . . . .
N2 N 0.5677(3) 0.8273(3) 0.1517(2) 0.0199(9) Uani 1 1 d . . . . .
C23 C 0.6254(3) 0.7706(3) 0.1824(3) 0.0188(10) Uani 1 1 d . . . . .
H23A H 0.6566 0.8018 0.2410 0.023 Uiso 1 1 calc R . . . .
H23B H 0.5765 0.7181 0.1812 0.023 Uiso 1 1 calc R . . . .
C24 C 0.7065(3) 0.7442(3) 0.1334(3) 0.0220(11) Uani 1 1 d . . . . .
H24C H 0.7566 0.7959 0.1345 0.026 Uiso 1 1 calc R . . . .
H24D H 0.6764 0.7115 0.0748 0.026 Uiso 1 1 calc R . . . .
C27 C 0.6397(3) 0.9072(3) 0.1489(3) 0.0204(10) Uani 1 1 d . . . . .
H27A H 0.5999 0.9427 0.1301 0.025 Uiso 1 1 calc R . . . .
H27B H 0.6830 0.8895 0.1068 0.025 Uiso 1 1 calc R . . . .
C33 C 0.3742(4) 0.6666(4) -0.0371(3) 0.0265(12) Uani 1 1 d . . . . .
H33A H 0.3413 0.7115 -0.0447 0.032 Uiso 1 1 calc R . . . .
H33B H 0.4212 0.6573 -0.0778 0.032 Uiso 1 1 calc R . . . .
C37 C 0.3642(4) 0.9283(3) 0.2625(3) 0.0254(11) Uani 1 1 d . . . . .
H37A H 0.3205 0.8731 0.2607 0.030 Uiso 1 1 calc R . . . .
H37B H 0.4057 0.9547 0.3183 0.030 Uiso 1 1 calc R . . . .
C28 C 0.7071(4) 0.9627(3) 0.2305(3) 0.0239(11) Uani 1 1 d . . . . .
H28A H 0.7532 0.9303 0.2469 0.029 Uiso 1 1 calc R . . . .
H28B H 0.6653 0.9771 0.2745 0.029 Uiso 1 1 calc R . . . .
C31 C 0.5111(3) 0.7806(3) 0.0639(3) 0.0226(11) Uani 1 1 d . . . . .
H31A H 0.4769 0.8203 0.0465 0.027 Uiso 1 1 calc R . . . .
H31B H 0.5610 0.7676 0.0265 0.027 Uiso 1 1 calc R . . . .
C34 C 0.2952(4) 0.5844(4) -0.0542(4) 0.0387(15) Uani 1 1 d . . . . .
H34A H 0.2597 0.5663 -0.1113 0.058 Uiso 1 1 calc GR . . . .
H34B H 0.2471 0.5938 -0.0154 0.058 Uiso 1 1 calc GR . . . .
H34C H 0.3274 0.5397 -0.0471 0.058 Uiso 1 1 calc GR . . . .
C35 C 0.4962(3) 0.8517(3) 0.2127(3) 0.0218(11) Uani 1 1 d . . . . .
H35A H 0.4501 0.7984 0.2127 0.026 Uiso 1 1 calc R . . . .
H35B H 0.5362 0.8794 0.2691 0.026 Uiso 1 1 calc R . . . .
C32 C 0.4337(4) 0.6981(3) 0.0507(3) 0.0260(11) Uani 1 1 d . . . . .
H32A H 0.3874 0.7080 0.0919 0.031 Uiso 1 1 calc R . . . .
H32B H 0.4677 0.6540 0.0587 0.031 Uiso 1 1 calc R . . . .
C25 C 0.7581(4) 0.6890(4) 0.1705(4) 0.0331(13) Uani 1 1 d . . . . .
H25C H 0.7879 0.7221 0.2290 0.040 Uiso 1 1 calc R . . . .
H25D H 0.7073 0.6379 0.1700 0.040 Uiso 1 1 calc R . . . .
C29 C 0.7689(4) 1.0456(4) 0.2223(4) 0.0328(13) Uani 1 1 d . . . . .
H29A H 0.8104 1.0310 0.1781 0.039 Uiso 1 1 calc R . . . .
H29B H 0.7226 1.0777 0.2057 0.039 Uiso 1 1 calc R . . . .
C30 C 0.8364(4) 1.1018(4) 0.3024(4) 0.0332(13) Uani 1 1 d . . . . .
H30A H 0.8739 1.1542 0.2948 0.050 Uiso 1 1 calc GR . . . .
H30B H 0.8836 1.0708 0.3182 0.050 Uiso 1 1 calc GR . . . .
H30C H 0.7954 1.1169 0.3462 0.050 Uiso 1 1 calc GR . . . .
C36 C 0.4337(4) 0.9107(4) 0.1970(3) 0.0276(12) Uani 1 1 d . . . . .
H36A H 0.3928 0.8842 0.1410 0.033 Uiso 1 1 calc R . . . .
H36B H 0.4785 0.9655 0.1990 0.033 Uiso 1 1 calc R . . . .
C38 C 0.2984(4) 0.9873(4) 0.2493(4) 0.0338(13) Uani 1 1 d . . . . .
H38A H 0.2545 0.9601 0.1954 0.051 Uiso 1 1 calc GR . . . .
H38B H 0.3412 1.0419 0.2504 0.051 Uiso 1 1 calc GR . . . .
H38C H 0.2573 0.9980 0.2936 0.051 Uiso 1 1 calc GR . . . .
C26 C 0.8397(4) 0.6602(4) 0.1232(4) 0.0387(15) Uani 1 1 d . . . . .
H26A H 0.8098 0.6240 0.0662 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.8731 0.6273 0.1507 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.8892 0.7105 0.1221 0.058 Uiso 1 1 calc GR . . . .
N1_1 N 1.5332(4) 1.0747(4) 0.1051(4) 0.0649(18) Uani 1 1 d D . . . .
C1_1 C 1.4502(4) 1.0566(4) 0.0787(4) 0.0438(16) Uani 1 1 d D . . . .
C2_1 C 1.3448(5) 1.0323(5) 0.0435(4) 0.0551(19) Uani 1 1 d D . . . .
H2A_1 H 1.3045 1.0153 0.0829 0.083 Uiso 1 1 calc GR . . . .
H2B_1 H 1.3330 0.9841 -0.0084 0.083 Uiso 1 1 calc GR . . . .
H2C_1 H 1.3255 1.0811 0.0322 0.083 Uiso 1 1 calc GR . . . .
N1_2 N 2.0293(5) 2.1057(4) 0.7916(4) 0.0601(18) Uani 1 1 d D . . . .
C1_2 C 1.9899(4) 2.0388(4) 0.7911(4) 0.0404(16) Uani 1 1 d D . . . .
C2_2 C 1.9406(5) 1.9544(4) 0.7900(5) 0.062(2) Uani 1 1 d D . . . .
H2A_2 H 1.8994 1.9225 0.7354 0.094 Uiso 1 1 calc GR . . . .
H2B_2 H 1.8975 1.9593 0.8330 0.094 Uiso 1 1 calc GR . . . .
H2C_2 H 1.9912 1.9239 0.8006 0.094 Uiso 1 1 calc GR . . . .
N1_3 N 1.8758(5) 1.9814(5) 1.0293(5) 0.078(2) Uani 1 1 d D . . . .
C1_3 C 1.9095(5) 1.9217(4) 1.0117(4) 0.055(2) Uani 1 1 d D . . . .
C2_3 C 1.9564(5) 1.8509(4) 0.9923(4) 0.0526(19) Uani 1 1 d D . . . .
H2A_3 H 1.9306 1.8137 0.9348 0.079 Uiso 1 1 calc GR . . . .
H2B_3 H 1.9412 1.8180 1.0300 0.079 Uiso 1 1 calc GR . . . .
H2C_3 H 2.0294 1.8726 0.9987 0.079 Uiso 1 1 calc GR . . . .
N1_4 N 1.7942(7) 1.1944(6) 0.9596(6) 0.085(4) Uani 0.75 1 d D . P . .
C1_4 C 1.8309(7) 1.2240(6) 0.9125(6) 0.042(2) Uani 0.75 1 d D . P . .
C2_4 C 0.1279(6) 0.7493(6) 0.1432(6) 0.052(3) Uani 0.75 1 d D . P . .
H2A_4 H 0.0756 0.6964 0.1157 0.078 Uiso 0.75 1 calc GR . P . .
H2B_4 H 0.0978 0.7933 0.1769 0.078 Uiso 0.75 1 calc GR . P . .
H2C_4 H 0.1793 0.7379 0.1790 0.078 Uiso 0.75 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O29 1.732(3) . ?
Mo1 O10 1.720(3) . ?
Mo1 O13 1.812(3) . ?
Mo1 O1 1.802(3) . ?
Mo4 O12 2.032(3) . ?
Mo4 O18 1.879(3) . ?
Mo4 O16 2.106(3) . ?
Mo4 O13 2.315(3) . ?
Mo4 O21 1.750(3) . ?
Mo4 O22 1.691(3) . ?
Mo3 O15 2.091(3) . ?
Mo3 O2 1.865(3) . ?
Mo3 O8 2.031(3) . ?
Mo3 O3 1.755(3) . ?
Mo3 O1 2.300(3) . ?
Mo3 O26 1.700(3) . ?
Mo5 O18 1.926(3) . ?
Mo5 O13 2.360(3) . ?
Mo5 O14 2.345(3) . ?
Mo5 O17 1.905(3) . ?
Mo5 O19 1.693(3) . ?
Mo5 O20 1.720(3) . ?
Mo2 O14 2.339(3) . ?
Mo2 O2 1.934(3) . ?
Mo2 O17 1.921(3) . ?
Mo2 O27 1.690(3) . ?
Mo2 O1 2.391(3) . ?
Mo2 O28 1.718(3) . ?
Co3 O29 2.080(3) 2_666 ?
Co3 O11 2.059(3) . ?
Co3 O10 2.181(3) . ?
Co3 O9 2.057(3) . ?
Co3 O24 2.144(3) . ?
Co3 N1 2.117(4) . ?
Co2 O4 2.183(3) . ?
Co2 O7 1.976(3) . ?
Co2 O23 1.991(3) 2_666 ?
Co2 O21 2.041(3) 2_666 ?
Co2 O5 1.984(3) . ?
Co1 O4 1.996(3) . ?
Co1 O25 1.984(3) . ?
Co1 O3 2.053(3) . ?
Co1 O23 2.195(3) 2_666 ?
Co1 O6 2.046(4) . ?
P1 O4 1.542(3) . ?
P1 O9 1.513(3) . ?
P1 O8 1.548(3) . ?
P1 C19 1.815(5) . ?
P2 O12 1.555(3) . ?
P2 O11 1.511(3) . ?
P2 O23 1.540(3) . ?
P2 C10 1.826(4) . ?
P3 O15 1.534(3) . ?
P3 O16 1.529(3) . ?
P3 O14 1.556(3) . ?
P3 C6 1.819(5) . ?
O29 Co3 2.080(3) 2_666 ?
O7 H7A 0.8822 . ?
O7 H7B 0.8801 . ?
O25 H25A 0.8809 . ?
O25 H25B 0.8806 . ?
O24 H24A 0.8736 . ?
O24 H24B 0.8768 . ?
O23 Co2 1.991(3) 2_666 ?
O23 Co1 2.195(3) 2_666 ?
O21 Co2 2.041(3) 2_666 ?
O6 C1 1.250(5) . ?
O5 C1 1.276(6) . ?
N1 C14 1.336(6) . ?
N1 C18 1.336(5) . ?
C6 C7 1.534(7) . ?
C6 C8 1.516(7) . ?
C6 C9 1.545(7) . ?
C10 C11 1.544(7) . ?
C10 C12 1.532(7) . ?
C10 C13 1.546(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(7) . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C7 H7E 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.385(7) . ?
C16 C17 1.371(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C17 1.390(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C15 H15 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.533(7) . ?
C19 C21 1.544(6) . ?
C19 C22 1.533(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.519(7) . ?
C2 C3 1.519(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 C4 1.392(7) . ?
C3 C5 1.390(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.401(6) 2_776 ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 C4 1.401(6) 2_776 ?
C5 H5 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N2 C23 1.534(6) . ?
N2 C27 1.518(6) . ?
N2 C31 1.521(6) . ?
N2 C35 1.520(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.511(6) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 C25 1.522(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.521(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.509(7) . ?
C33 C32 1.529(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C36 1.535(7) . ?
C37 C38 1.525(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.534(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.513(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.505(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.514(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.507(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1_1 C1_1 1.133(6) . ?
C1_1 C2_1 1.445(7) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
N1_2 C1_2 1.146(6) . ?
C1_2 C2_2 1.440(7) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
N1_3 C1_3 1.161(7) . ?
C1_3 C2_3 1.435(7) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
N1_4 C1_4 1.167(8) . ?
C1_4 C2_4 1.298(13) 2_776 ?
C2_4 C1_4 1.298(13) 2_776 ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O29 Mo1 O13 109.85(14) . . ?
O29 Mo1 O1 108.90(14) . . ?
O10 Mo1 O29 109.25(14) . . ?
O10 Mo1 O13 108.57(14) . . ?
O10 Mo1 O1 109.18(14) . . ?
O1 Mo1 O13 111.07(13) . . ?
O12 Mo4 O16 79.77(12) . . ?
O12 Mo4 O13 83.29(11) . . ?
O18 Mo4 O12 156.03(13) . . ?
O18 Mo4 O16 84.68(13) . . ?
O18 Mo4 O13 75.76(11) . . ?
O16 Mo4 O13 78.49(11) . . ?
O21 Mo4 O12 89.85(13) . . ?
O21 Mo4 O18 99.66(14) . . ?
O21 Mo4 O16 161.35(12) . . ?
O21 Mo4 O13 84.98(12) . . ?
O22 Mo4 O12 99.93(13) . . ?
O22 Mo4 O18 99.34(14) . . ?
O22 Mo4 O16 94.33(14) . . ?
O22 Mo4 O13 171.56(14) . . ?
O22 Mo4 O21 102.76(15) . . ?
O15 Mo3 O1 76.45(11) . . ?
O2 Mo3 O15 86.10(13) . . ?
O2 Mo3 O8 155.81(14) . . ?
O2 Mo3 O1 76.75(12) . . ?
O8 Mo3 O15 77.41(12) . . ?
O8 Mo3 O1 82.21(11) . . ?
O3 Mo3 O15 158.25(14) . . ?
O3 Mo3 O2 99.96(13) . . ?
O3 Mo3 O8 89.69(13) . . ?
O3 Mo3 O1 84.59(13) . . ?
O26 Mo3 O15 95.66(14) . . ?
O26 Mo3 O2 99.86(14) . . ?
O26 Mo3 O8 99.27(14) . . ?
O26 Mo3 O3 103.73(15) . . ?
O26 Mo3 O1 171.52(13) . . ?
O18 Mo5 O13 73.85(11) . . ?
O18 Mo5 O14 80.63(12) . . ?
O14 Mo5 O13 74.52(10) . . ?
O17 Mo5 O18 146.87(13) . . ?
O17 Mo5 O13 80.14(12) . . ?
O17 Mo5 O14 72.82(12) . . ?
O19 Mo5 O18 98.74(14) . . ?
O19 Mo5 O13 167.19(13) . . ?
O19 Mo5 O14 94.16(14) . . ?
O19 Mo5 O17 102.55(14) . . ?
O19 Mo5 O20 104.09(16) . . ?
O20 Mo5 O18 100.08(14) . . ?
O20 Mo5 O13 87.69(13) . . ?
O20 Mo5 O14 161.34(12) . . ?
O20 Mo5 O17 99.00(14) . . ?
O14 Mo2 O1 75.53(10) . . ?
O2 Mo2 O14 81.14(12) . . ?
O2 Mo2 O1 73.32(12) . . ?
O17 Mo2 O14 72.70(11) . . ?
O17 Mo2 O2 145.89(13) . . ?
O17 Mo2 O1 79.13(12) . . ?
O27 Mo2 O14 93.07(13) . . ?
O27 Mo2 O2 100.53(15) . . ?
O27 Mo2 O17 102.34(15) . . ?
O27 Mo2 O1 167.63(13) . . ?
O27 Mo2 O28 105.02(15) . . ?
O28 Mo2 O14 161.42(12) . . ?
O28 Mo2 O2 99.32(15) . . ?
O28 Mo2 O17 98.80(14) . . ?
O28 Mo2 O1 86.75(12) . . ?
O29 Co3 O10 88.06(11) 2_666 . ?
O29 Co3 O24 171.40(12) 2_666 . ?
O29 Co3 N1 89.48(13) 2_666 . ?
O11 Co3 O29 92.39(12) . 2_666 ?
O11 Co3 O10 94.69(12) . . ?
O11 Co3 O24 88.37(12) . . ?
O11 Co3 N1 86.78(14) . . ?
O9 Co3 O29 88.47(12) . 2_666 ?
O9 Co3 O11 172.52(12) . . ?
O9 Co3 O10 92.77(12) . . ?
O9 Co3 O24 91.89(12) . . ?
O9 Co3 N1 85.80(14) . . ?
O24 Co3 O10 83.34(11) . . ?
N1 Co3 O10 177.19(13) . . ?
N1 Co3 O24 99.12(13) . . ?
O7 Co2 O4 85.48(12) . . ?
O7 Co2 O23 139.14(14) . 2_666 ?
O7 Co2 O21 92.96(12) . 2_666 ?
O7 Co2 O5 121.24(14) . . ?
O23 Co2 O4 81.38(11) 2_666 . ?
O23 Co2 O21 90.89(12) 2_666 2_666 ?
O21 Co2 O4 166.00(13) 2_666 . ?
O5 Co2 O4 90.07(12) . . ?
O5 Co2 O23 97.38(13) . 2_666 ?
O5 Co2 O21 102.55(13) . 2_666 ?
O4 Co1 O3 89.88(12) . . ?
O4 Co1 O23 80.97(11) . 2_666 ?
O4 Co1 O6 98.13(13) . . ?
O25 Co1 O4 140.71(14) . . ?
O25 Co1 O3 94.61(13) . . ?
O25 Co1 O23 85.75(12) . 2_666 ?
O25 Co1 O6 119.26(13) . . ?
O3 Co1 O23 165.67(12) . 2_666 ?
O6 Co1 O3 100.17(13) . . ?
O6 Co1 O23 92.08(12) . 2_666 ?
O4 P1 O8 110.96(16) . . ?
O4 P1 C19 109.9(2) . . ?
O9 P1 O4 110.48(17) . . ?
O9 P1 O8 109.68(18) . . ?
O9 P1 C19 108.9(2) . . ?
O8 P1 C19 106.83(19) . . ?
O12 P2 C10 107.29(18) . . ?
O11 P2 O12 109.64(18) . . ?
O11 P2 O23 110.15(17) . . ?
O11 P2 C10 110.09(19) . . ?
O23 P2 O12 110.67(17) . . ?
O23 P2 C10 109.0(2) . . ?
O15 P3 O14 112.08(17) . . ?
O15 P3 C6 107.0(2) . . ?
O16 P3 O15 108.93(18) . . ?
O16 P3 O14 111.17(18) . . ?
O16 P3 C6 108.4(2) . . ?
O14 P3 C6 109.1(2) . . ?
Mo1 O29 Co3 149.51(17) . 2_666 ?
P2 O12 Mo4 136.8(2) . . ?
P2 O11 Co3 133.05(18) . . ?
Co1 O4 Co2 93.40(11) . . ?
P1 O4 Co2 132.25(18) . . ?
P1 O4 Co1 133.21(18) . . ?
Mo1 O10 Co3 166.82(17) . . ?
P1 O9 Co3 132.59(18) . . ?
P3 O15 Mo3 135.50(18) . . ?
Mo4 O18 Mo5 120.27(14) . . ?
P3 O16 Mo4 136.58(19) . . ?
Mo1 O13 Mo4 143.33(16) . . ?
Mo1 O13 Mo5 120.21(14) . . ?
Mo4 O13 Mo5 89.79(10) . . ?
Co2 O7 H7A 119.5 . . ?
Co2 O7 H7B 130.7 . . ?
H7A O7 H7B 102.8 . . ?
Mo2 O14 Mo5 89.37(10) . . ?
P3 O14 Mo5 131.72(18) . . ?
P3 O14 Mo2 129.78(18) . . ?
Co1 O25 H25A 110.3 . . ?
Co1 O25 H25B 109.8 . . ?
H25A O25 H25B 103.8 . . ?
Mo3 O2 Mo2 120.40(16) . . ?
P1 O8 Mo3 136.70(18) . . ?
Mo5 O17 Mo2 118.81(15) . . ?
Co3 O24 H24A 112.8 . . ?
Co3 O24 H24B 106.5 . . ?
H24A O24 H24B 104.1 . . ?
Mo3 O3 Co1 135.36(18) . . ?
Co2 O23 Co1 93.16(12) 2_666 2_666 ?
P2 O23 Co2 133.84(18) . 2_666 ?
P2 O23 Co1 132.88(18) . 2_666 ?
Mo4 O21 Co2 136.75(17) . 2_666 ?
C1 O6 Co1 123.3(3) . . ?
Mo1 O1 Mo3 141.84(16) . . ?
Mo1 O1 Mo2 120.23(15) . . ?
Mo3 O1 Mo2 89.27(10) . . ?
C1 O5 Co2 128.4(3) . . ?
C14 N1 Co3 122.2(3) . . ?
C18 N1 Co3 119.7(3) . . ?
C18 N1 C14 118.0(4) . . ?
C7 C6 P3 109.1(3) . . ?
C7 C6 C9 109.3(4) . . ?
C8 C6 P3 109.0(3) . . ?
C8 C6 C7 111.2(4) . . ?
C8 C6 C9 109.7(4) . . ?
C9 C6 P3 108.5(3) . . ?
C11 C10 P2 107.9(3) . . ?
C11 C10 C13 109.8(4) . . ?
C12 C10 P2 110.8(3) . . ?
C12 C10 C11 109.7(4) . . ?
C12 C10 C13 108.8(4) . . ?
C13 C10 P2 109.9(3) . . ?
N1 C14 H14 118.8 . . ?
N1 C14 C15 122.5(4) . . ?
C15 C14 H14 118.8 . . ?
C6 C7 H7C 109.5 . . ?
C6 C7 H7D 109.5 . . ?
C6 C7 H7E 109.5 . . ?
H7C C7 H7D 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.1(5) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C18 H18 118.5 . . ?
N1 C18 C17 123.0(5) . . ?
C17 C18 H18 118.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C16 C17 C18 118.4(5) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C20 C19 P1 110.5(3) . . ?
C20 C19 C21 109.6(4) . . ?
C20 C19 C22 109.3(4) . . ?
C21 C19 P1 107.1(3) . . ?
C22 C19 P1 110.1(3) . . ?
C22 C19 C21 110.2(4) . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C3 C2 C1 112.5(4) . . ?
O6 C1 O5 129.3(5) . . ?
O6 C1 C2 115.0(4) . . ?
O5 C1 C2 115.7(4) . . ?
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 . . ?
C4 C3 C2 120.4(4) . . ?
C5 C3 C2 120.5(4) . . ?
C5 C3 C4 119.1(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.3(4) . 2_776 ?
C5 C4 H4 119.3 2_776 . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
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 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C5 C4 119.6(4) . 2_776 ?
C3 C5 H5 120.2 . . ?
C4 C5 H5 120.2 2_776 . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 N2 C23 110.7(3) . . ?
C27 N2 C31 106.6(3) . . ?
C27 N2 C35 110.2(4) . . ?
C31 N2 C23 111.3(4) . . ?
C35 N2 C23 106.7(4) . . ?
C35 N2 C31 111.3(3) . . ?
N2 C23 H23A 108.5 . . ?
N2 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 N2 115.3(4) . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C23 C24 H24C 109.7 . . ?
C23 C24 H24D 109.7 . . ?
C23 C24 C25 110.0(4) . . ?
H24C C24 H24D 108.2 . . ?
C25 C24 H24C 109.7 . . ?
C25 C24 H24D 109.7 . . ?
N2 C27 H27A 108.4 . . ?
N2 C27 H27B 108.4 . . ?
N2 C27 C28 115.7(4) . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C34 C33 C32 112.3(4) . . ?
C32 C33 H33A 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C36 C37 H37A 109.0 . . ?
C36 C37 H37B 109.0 . . ?
C38 C37 H37A 109.0 . . ?
C38 C37 H37B 109.0 . . ?
C38 C37 C36 112.8(4) . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
C27 C28 C29 111.0(4) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
N2 C31 H31A 108.1 . . ?
N2 C31 H31B 108.1 . . ?
H31A C31 H31B 107.3 . . ?
C32 C31 N2 116.6(4) . . ?
C32 C31 H31A 108.1 . . ?
C32 C31 H31B 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35A 108.2 . . ?
N2 C35 H35B 108.2 . . ?
H35A C35 H35B 107.3 . . ?
C36 C35 N2 116.4(4) . . ?
C36 C35 H35A 108.2 . . ?
C36 C35 H35B 108.2 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C31 C32 C33 109.6(4) . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C24 C25 H25C 109.2 . . ?
C24 C25 H25D 109.2 . . ?
H25C C25 H25D 107.9 . . ?
C26 C25 C24 112.2(5) . . ?
C26 C25 H25C 109.2 . . ?
C26 C25 H25D 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 112.0(5) . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C35 C36 C37 110.5(4) . . ?
C35 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1_1 C1_1 C2_1 178.9(8) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
N1_2 C1_2 C2_2 179.6(8) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
N1_3 C1_3 C2_3 176.9(8) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
N1_4 C1_4 C2_4 175.5(11) . 2_776 ?
C1_4 C2_4 H2A_4 109.5 2_776 . ?
C1_4 C2_4 H2B_4 109.5 2_776 . ?
C1_4 C2_4 H2C_4 109.5 2_776 . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co3 N1 C14 C15 174.7(4) . . . . ?
Co3 N1 C18 C17 -175.8(4) . . . . ?
Co2 O5 C1 O6 6.6(7) . . . . ?
Co2 O5 C1 C2 -173.6(3) . . . . ?
Co1 O6 C1 O5 5.7(7) . . . . ?
Co1 O6 C1 C2 -174.1(3) . . . . ?
O29 Mo1 O10 Co3 179.1(8) . . . . ?
O29 Mo1 O13 Mo4 144.3(3) . . . . ?
O29 Mo1 O13 Mo5 -74.90(19) . . . . ?
O29 Mo1 O1 Mo3 -146.3(2) . . . . ?
O29 Mo1 O1 Mo2 77.82(17) . . . . ?
O12 Mo4 O18 Mo5 35.1(4) . . . . ?
O12 Mo4 O21 Co2 -40.1(2) . . . 2_666 ?
O12 P2 O11 Co3 -25.7(3) . . . . ?
O12 P2 O23 Co2 -15.1(3) . . . 2_666 ?
O12 P2 O23 Co1 159.8(2) . . . 2_666 ?
O12 P2 C10 C11 -50.2(4) . . . . ?
O12 P2 C10 C12 69.9(4) . . . . ?
O12 P2 C10 C13 -169.8(4) . . . . ?
O11 P2 O12 Mo4 159.8(2) . . . . ?
O11 P2 O23 Co2 -136.5(2) . . . 2_666 ?
O11 P2 O23 Co1 38.4(3) . . . 2_666 ?
O11 P2 C10 C11 69.1(4) . . . . ?
O11 P2 C10 C12 -170.9(3) . . . . ?
O11 P2 C10 C13 -50.6(4) . . . . ?
O4 P1 O9 Co3 -105.6(2) . . . . ?
O4 P1 O8 Mo3 -38.3(3) . . . . ?
O4 P1 C19 C20 -74.3(4) . . . . ?
O4 P1 C19 C21 166.4(3) . . . . ?
O4 P1 C19 C22 46.5(4) . . . . ?
O10 Mo1 O29 Co3 -0.7(4) . . . 2_666 ?
O10 Mo1 O13 Mo4 24.9(3) . . . . ?
O10 Mo1 O13 Mo5 165.69(15) . . . . ?
O10 Mo1 O1 Mo3 -27.1(3) . . . . ?
O10 Mo1 O1 Mo2 -162.97(14) . . . . ?
O9 P1 O4 Co2 -34.5(3) . . . . ?
O9 P1 O4 Co1 129.9(3) . . . . ?
O9 P1 O8 Mo3 -160.6(2) . . . . ?
O9 P1 C19 C20 46.8(4) . . . . ?
O9 P1 C19 C21 -72.5(4) . . . . ?
O9 P1 C19 C22 167.6(3) . . . . ?
O15 Mo3 O2 Mo2 -81.70(18) . . . . ?
O15 Mo3 O3 Co1 -12.3(5) . . . . ?
O15 P3 O16 Mo4 -124.8(2) . . . . ?
O15 P3 O14 Mo5 124.1(2) . . . . ?
O15 P3 O14 Mo2 -12.2(3) . . . . ?
O15 P3 C6 C7 -176.1(3) . . . . ?
O15 P3 C6 C8 -54.5(4) . . . . ?
O15 P3 C6 C9 64.9(4) . . . . ?
O18 Mo4 O21 Co2 117.8(2) . . . 2_666 ?
O16 Mo4 O18 Mo5 84.71(18) . . . . ?
O16 Mo4 O21 Co2 15.6(6) . . . 2_666 ?
O16 P3 O15 Mo3 141.4(2) . . . . ?
O16 P3 O14 Mo5 1.9(3) . . . . ?
O16 P3 O14 Mo2 -134.4(2) . . . . ?
O16 P3 C6 C7 -58.8(4) . . . . ?
O16 P3 C6 C8 62.8(4) . . . . ?
O16 P3 C6 C9 -177.8(3) . . . . ?
O13 Mo1 O29 Co3 -119.7(3) . . . 2_666 ?
O13 Mo1 O10 Co3 -61.1(8) . . . . ?
O13 Mo1 O1 Mo3 92.6(3) . . . . ?
O13 Mo1 O1 Mo2 -43.28(19) . . . . ?
O13 Mo4 O18 Mo5 5.27(16) . . . . ?
O13 Mo4 O21 Co2 43.2(2) . . . 2_666 ?
O14 P3 O15 Mo3 18.0(3) . . . . ?
O14 P3 O16 Mo4 -0.8(3) . . . . ?
O14 P3 C6 C7 62.4(4) . . . . ?
O14 P3 C6 C8 -176.0(3) . . . . ?
O14 P3 C6 C9 -56.6(4) . . . . ?
O2 Mo3 O3 Co1 -117.0(2) . . . . ?
O8 Mo3 O2 Mo2 -34.9(4) . . . . ?
O8 Mo3 O3 Co1 40.7(2) . . . . ?
O8 P1 O4 Co2 -156.4(2) . . . . ?
O8 P1 O4 Co1 8.0(3) . . . . ?
O8 P1 O9 Co3 17.0(3) . . . . ?
O8 P1 C19 C20 165.2(3) . . . . ?
O8 P1 C19 C21 45.9(4) . . . . ?
O8 P1 C19 C22 -74.0(3) . . . . ?
O3 Mo3 O2 Mo2 77.3(2) . . . . ?
O23 P2 O12 Mo4 38.1(3) . . . . ?
O23 P2 O11 Co3 96.3(3) . . . . ?
O23 P2 C10 C11 -170.0(3) . . . . ?
O23 P2 C10 C12 -50.0(4) . . . . ?
O23 P2 C10 C13 70.3(4) . . . . ?
O21 Mo4 O18 Mo5 -77.0(2) . . . . ?
O22 Mo4 O18 Mo5 178.24(19) . . . . ?
O22 Mo4 O21 Co2 -140.3(2) . . . 2_666 ?
O1 Mo1 O29 Co3 118.4(3) . . . 2_666 ?
O1 Mo1 O10 Co3 60.1(8) . . . . ?
O1 Mo1 O13 Mo4 -95.2(3) . . . . ?
O1 Mo1 O13 Mo5 45.64(19) . . . . ?
O1 Mo3 O2 Mo2 -4.72(15) . . . . ?
O1 Mo3 O3 Co1 -41.5(2) . . . . ?
O26 Mo3 O2 Mo2 -176.77(18) . . . . ?
O26 Mo3 O3 Co1 140.2(2) . . . . ?
N1 C14 C15 C16 1.5(8) . . . . ?
N1 C18 C17 C16 0.5(8) . . . . ?
C6 P3 O15 Mo3 -101.6(3) . . . . ?
C6 P3 O16 Mo4 119.2(3) . . . . ?
C6 P3 O14 Mo5 -117.6(2) . . . . ?
C6 P3 O14 Mo2 106.1(2) . . . . ?
C10 P2 O12 Mo4 -80.6(3) . . . . ?
C10 P2 O11 Co3 -143.5(2) . . . . ?
C10 P2 O23 Co2 102.7(3) . . . 2_666 ?
C10 P2 O23 Co1 -82.5(3) . . . 2_666 ?
C14 N1 C18 C17 0.2(8) . . . . ?
C18 N1 C14 C15 -1.1(8) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C17 C16 C15 C14 -0.8(8) . . . . ?
C19 P1 O4 Co2 85.7(3) . . . . ?
C19 P1 O4 Co1 -110.0(3) . . . . ?
C19 P1 O9 Co3 133.5(2) . . . . ?
C19 P1 O8 Mo3 81.5(3) . . . . ?
C2 C3 C4 C5 -178.9(5) . . . 2_776 ?
C2 C3 C5 C4 178.9(5) . . . 2_776 ?
C1 C2 C3 C4 85.0(6) . . . . ?
C1 C2 C3 C5 -95.3(6) . . . . ?
C3 C2 C1 O6 -97.1(5) . . . . ?
C3 C2 C1 O5 83.1(5) . . . . ?
C4 C3 C5 C4 -1.3(9) . . . 2_776 ?
C5 C3 C4 C5 1.4(9) . . . 2_776 ?
N2 C23 C24 C25 179.6(4) . . . . ?
N2 C27 C28 C29 -174.5(4) . . . . ?
N2 C31 C32 C33 172.1(4) . . . . ?
N2 C35 C36 C37 179.0(4) . . . . ?
C23 N2 C27 C28 -56.9(5) . . . . ?
C23 N2 C31 C32 59.4(5) . . . . ?
C23 N2 C35 C36 177.8(4) . . . . ?
C23 C24 C25 C26 179.6(5) . . . . ?
C27 N2 C23 C24 -55.9(5) . . . . ?
C27 N2 C31 C32 -179.7(4) . . . . ?
C27 N2 C35 C36 57.5(5) . . . . ?
C27 C28 C29 C30 180.0(5) . . . . ?
C31 N2 C23 C24 62.5(5) . . . . ?
C31 N2 C27 C28 -178.1(4) . . . . ?
C31 N2 C35 C36 -60.6(5) . . . . ?
C34 C33 C32 C31 -179.8(5) . . . . ?
C35 N2 C23 C24 -175.8(4) . . . . ?
C35 N2 C27 C28 60.9(5) . . . . ?
C35 N2 C31 C32 -59.5(6) . . . . ?
C38 C37 C36 C35 -179.6(4) . . . . ?

_olex2_submission_original_sample_id CH889
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fs027
_database_code_depnum_ccdc_archive 'CCDC 1876737'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2017-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52 H100 Co6 Mo10 N4 O58 P6, 2(C16 H36 N), 4.4(C2 H3 N)'
_chemical_formula_sum            'C92.80 H185.20 Co6 Mo10 N10.40 O58 P6'
_chemical_formula_weight         3873.70
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.9147(6)
_cell_length_b                   17.0418(7)
_cell_length_c                   17.3781(7)
_cell_angle_alpha                74.8370(10)
_cell_angle_beta                 80.3310(10)
_cell_angle_gamma                83.527(2)
_cell_volume                     3910.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9109
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0659 before and 0.0542 after correction. The Ratio of minimum to maximum transmission is 0.9121. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1951
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            159209
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.568
_diffrn_reflns_theta_min         1.488
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16723
_reflns_number_total             23891
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.789
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         23891
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.093
_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)+(0.0556P)²+11.3341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1320
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O20-H20A = O20-H20B
 0.87 with sigma of 0.01
 H20B-H20A
 1.39 with sigma of 0.02
 N1_1-C1_1
 N1_2-C1_2
 N1_3-C1_3
 N1_4-C1_4
 N1_5-C1_5
 1.16 with sigma of 0.01
 C1_1-C2_1
 C1_2-C2_2
 C1_3-C2_3
 C1_4-C2_4
 C1_5-C2_5
 1.43 with sigma of 0.01
 C40B-C39B \\sim C40A-C39A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2_3) \\sim Ueq, Uanis(C1_3) \\sim Ueq, Uanis(N1_3) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1_5) = Uanis(N1_1)
Uanis(C1_5) = Uanis(C1_1)
Uanis(C2_5) = Uanis(C2_1)
Uanis(C39B) = Uanis(C39A)
Uanis(C40A) = Uanis(C40B)
4. Rigid body (RIGU) restrains
 C43, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43, C42, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39A)=Sof(H39B)=Sof(C40B)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=1-FVAR(1)
 Sof(H38A)=Sof(H38B)=Sof(C39A)=Sof(H39C)=Sof(H39D)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=FVAR(1)
 Sof(H43C)=Sof(H43D)=Sof(C43B)=Sof(H43H)=Sof(H43I)=Sof(H43J)=1-FVAR(2)
 Sof(H43A)=Sof(H43B)=Sof(C43A)=Sof(H43E)=Sof(H43F)=Sof(H43G)=FVAR(2)
 Fixed Sof: N1(0.5) C1(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) N1(0.25)
 C1(0.25) C2(0.25) H2A(0.25) H2B(0.25) H2C(0.25) N1(0.25) C1(0.25) C2(0.25)
 H2A(0.25) H2B(0.25) H2C(0.25) N1(0.2) C1(0.2) C2(0.2) H2A(0.2) H2B(0.2)
 H2C(0.2)
6.a Riding coordinates:
 O19(H19A,H19B), O12(H12A,H12B), O20(H20A,H20B)
6.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C34(H34A,H34B), C29(H29A,H29B), C33(H33A,
 H33B), C35(H35A,H35B), C37(H37A,H37B), C41(H41A,H41B), C38(H38C,H38D),
 C38(H38A,H38B), C42(H42A,H42B), C39B(H39A,H39B), C39A(H39C,H39D), C43(H43A,
 H43B), C43(H43C,H43D)
6.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C17(H17), C20(H20), C18(H18), C21(H21), C8(H8), C11(H11), C10(H10)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C22(H22A,H22B,H22C), C16(H16A,H16B,H16C), C12(H12C,H12D,H12E), C2(H2A,
 H2B,H2C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C40B(H40A,H40B,H40C),
 C40A(H40D,H40E,H40F), C43A(H43E,H43F,H43G), C43B(H43H,H43I,H43J), C2(H2A,H2B,
 H2C), C2(H2A,H2B,H2C), C2(H2A,H2B,H2C), C2(H2A,H2B,H2C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo1 Mo 0.47721(2) 0.43475(2) 0.39269(2) 0.01548(7) Uani 1 1 d . . . . .
Mo5 Mo 0.38013(3) 0.21793(2) 0.47795(2) 0.02138(7) Uani 1 1 d . . . . .
Mo2 Mo 0.46365(3) 0.44541(2) 0.18284(2) 0.02183(8) Uani 1 1 d . . . . .
Mo4 Mo 0.51371(3) 0.26428(2) 0.29742(2) 0.02355(8) Uani 1 1 d . . . . .
Mo3 Mo 0.28072(2) 0.55589(2) 0.25894(2) 0.02192(8) Uani 1 1 d . . . . .
Co3 Co 0.30130(4) 0.49261(3) 0.56795(3) 0.01663(10) Uani 1 1 d . . . . .
Co2 Co 0.56262(4) 0.30402(4) 0.72003(3) 0.02317(12) Uani 1 1 d . . . . .
Co1 Co 0.58716(4) 0.20450(4) 0.59017(3) 0.02539(12) Uani 1 1 d . . . . .
P2 P 0.36466(7) 0.29822(6) 0.63450(6) 0.01861(19) Uani 1 1 d . . . . .
P3 P 0.25180(7) 0.64317(7) 0.41371(6) 0.02064(19) Uani 1 1 d . . . . .
P1 P 0.27318(8) 0.35180(7) 0.32897(6) 0.0235(2) Uani 1 1 d . . . . .
O14 O 0.3387(2) 0.38448(17) 0.64375(15) 0.0202(5) Uani 1 1 d . . . . .
O15 O 0.41158(19) 0.46576(16) 0.47432(15) 0.0183(5) Uani 1 1 d . . . . .
O17 O 0.2525(2) 0.57327(18) 0.37160(16) 0.0227(6) Uani 1 1 d . . . . .
O29 O 0.59819(18) 0.45707(16) 0.38422(16) 0.0175(5) Uani 1 1 d . . . . .
O4 O 0.2365(2) 0.44022(19) 0.32639(17) 0.0243(6) Uani 1 1 d . . . . .
O9 O 0.4724(2) 0.27219(17) 0.64307(16) 0.0213(5) Uani 1 1 d . . . . .
O16 O 0.2659(2) 0.60614(18) 0.50079(16) 0.0231(6) Uani 1 1 d . . . . .
O13 O 0.3406(2) 0.29236(17) 0.55280(16) 0.0209(5) Uani 1 1 d . . . . .
O19 O 0.2091(2) 0.43760(19) 0.51181(17) 0.0233(6) Uani 1 1 d . . . . .
H19A H 0.2042 0.4671 0.4622 0.035 Uiso 1 1 d R . . . .
H19B H 0.2370 0.3902 0.5045 0.035 Uiso 1 1 d R . . . .
O12 O 0.4489(2) 0.37288(18) 0.75650(17) 0.0235(6) Uani 1 1 d . . . . .
H12A H 0.4672 0.4032 0.7842 0.035 Uiso 1 1 d R . . . .
H12B H 0.4024 0.3839 0.7232 0.035 Uiso 1 1 d R . . . .
O21 O 0.2803(2) 0.30610(18) 0.41596(17) 0.0241(6) Uani 1 1 d . . . . .
O6 O 0.4746(2) 0.32555(17) 0.40753(16) 0.0211(5) Uani 1 1 d . . . . .
O23 O 0.5525(2) 0.37255(18) 0.24625(17) 0.0227(6) Uani 1 1 d . . . . .
O1 O 0.42496(19) 0.48946(17) 0.30358(16) 0.0202(5) Uani 1 1 d . . . . .
O2 O 0.3351(2) 0.50173(19) 0.17965(16) 0.0243(6) Uani 1 1 d . . . . .
O18 O 0.3295(2) 0.70344(19) 0.36998(17) 0.0253(6) Uani 1 1 d . . . . .
O3 O 0.3472(2) 0.64237(19) 0.22790(17) 0.0247(6) Uani 1 1 d . . . . .
O20 O 0.6448(2) 0.27143(18) 0.48015(18) 0.0263(6) Uani 1 1 d D . . . .
H20A H 0.6139 0.2883 0.4348 0.039 Uiso 1 1 d DR . . . .
H20B H 0.6725 0.3172 0.4767 0.039 Uiso 1 1 d DR . . . .
O8 O 0.4799(2) 0.17621(17) 0.52792(17) 0.0250(6) Uani 1 1 d . . . . .
O5 O 0.3721(2) 0.34609(18) 0.27321(16) 0.0234(6) Uani 1 1 d . . . . .
O7 O 0.4227(2) 0.19640(18) 0.37684(17) 0.0259(6) Uani 1 1 d . . . . .
O27 O 0.5332(2) 0.52752(19) 0.14670(17) 0.0253(6) Uani 1 1 d . . . . .
O24 O 0.5143(3) 0.2239(2) 0.21766(19) 0.0327(7) Uani 1 1 d . . . . .
O25 O 0.6188(2) 0.22399(19) 0.3356(2) 0.0312(7) Uani 1 1 d . . . . .
O26 O 0.1716(2) 0.5915(2) 0.22712(19) 0.0326(7) Uani 1 1 d . . . . .
O22 O 0.2965(2) 0.14777(19) 0.51746(19) 0.0296(7) Uani 1 1 d . . . . .
O11 O 0.5718(3) 0.1222(2) 0.7024(2) 0.0380(8) Uani 1 1 d . . . . .
O10 O 0.5672(3) 0.1937(2) 0.79410(19) 0.0358(8) Uani 1 1 d . . . . .
O28 O 0.4691(2) 0.4026(2) 0.10427(18) 0.0312(7) Uani 1 1 d . . . . .
N2 N 0.6920(3) 0.1084(2) 0.5630(2) 0.0315(8) Uani 1 1 d . . . . .
N1 N 0.1930(2) 0.5082(2) 0.6659(2) 0.0226(7) Uani 1 1 d . . . . .
C7 C 0.1042(3) 0.4865(4) 0.6724(3) 0.0395(12) Uani 1 1 d . . . . .
H7 H 0.0838 0.4774 0.6262 0.047 Uiso 1 1 calc R . . . .
C14 C 0.3115(4) 0.1421(3) 0.7135(3) 0.0319(10) Uani 1 1 d . . . . .
H14A H 0.3785 0.1279 0.7255 0.048 Uiso 1 1 calc GR . . . .
H14B H 0.3071 0.1329 0.6609 0.048 Uiso 1 1 calc GR . . . .
H14C H 0.2667 0.1080 0.7552 0.048 Uiso 1 1 calc GR . . . .
C4 C 0.1139(3) 0.7496(3) 0.4728(3) 0.0352(10) Uani 1 1 d . . . . .
H4A H 0.1646 0.7884 0.4598 0.053 Uiso 1 1 calc GR . . . .
H4B H 0.1165 0.7144 0.5271 0.053 Uiso 1 1 calc GR . . . .
H4C H 0.0496 0.7794 0.4707 0.053 Uiso 1 1 calc GR . . . .
C23 C 0.1835(4) 0.3059(3) 0.2932(3) 0.0371(12) Uani 1 1 d . . . . .
C19 C 0.8339(4) -0.0101(3) 0.5211(3) 0.0373(11) Uani 1 1 d . . . . .
C9 C 0.0617(4) 0.4903(4) 0.8098(3) 0.0407(12) Uani 1 1 d . . . . .
C5 C 0.0536(3) 0.6340(3) 0.4339(3) 0.0391(11) Uani 1 1 d . . . . .
H5A H 0.0613 0.5969 0.4864 0.059 Uiso 1 1 calc GR . . . .
H5B H 0.0619 0.6029 0.3929 0.059 Uiso 1 1 calc GR . . . .
H5C H -0.0118 0.6622 0.4366 0.059 Uiso 1 1 calc GR . . . .
C6 C 0.1236(4) 0.7517(4) 0.3272(3) 0.0471(14) Uani 1 1 d . . . . .
H6A H 0.1727 0.7920 0.3133 0.071 Uiso 1 1 calc GR . . . .
H6B H 0.0582 0.7798 0.3263 0.071 Uiso 1 1 calc GR . . . .
H6C H 0.1351 0.7182 0.2881 0.071 Uiso 1 1 calc GR . . . .
C17 C 0.7038(4) 0.0934(3) 0.4904(3) 0.0375(11) Uani 1 1 d . . . . .
H17 H 0.6633 0.1240 0.4524 0.045 Uiso 1 1 calc R . . . .
C1 C 0.5657(4) 0.1284(3) 0.7730(3) 0.0390(11) Uani 1 1 d . . . . .
C20 C 0.8221(4) 0.0054(3) 0.5963(3) 0.0385(11) Uani 1 1 d . . . . .
H20 H 0.8624 -0.0236 0.6350 0.046 Uiso 1 1 calc R . . . .
C18 C 0.7725(4) 0.0350(3) 0.4677(4) 0.0439(13) Uani 1 1 d . . . . .
H18 H 0.7775 0.0259 0.4155 0.053 Uiso 1 1 calc R . . . .
C15 C 0.1794(4) 0.2541(3) 0.6918(4) 0.0427(13) Uani 1 1 d . . . . .
H15A H 0.1758 0.2438 0.6395 0.064 Uiso 1 1 calc GR . . . .
H15B H 0.1619 0.3120 0.6894 0.064 Uiso 1 1 calc GR . . . .
H15C H 0.1338 0.2210 0.7335 0.064 Uiso 1 1 calc GR . . . .
C21 C 0.7502(4) 0.0644(3) 0.6147(3) 0.0355(10) Uani 1 1 d . . . . .
H21 H 0.7423 0.0737 0.6670 0.043 Uiso 1 1 calc R . . . .
C24 C 0.2208(5) 0.2173(4) 0.2930(4) 0.0506(15) Uani 1 1 d . . . . .
H24A H 0.2834 0.2170 0.2575 0.076 Uiso 1 1 calc GR . . . .
H24B H 0.1730 0.1919 0.2737 0.076 Uiso 1 1 calc GR . . . .
H24C H 0.2297 0.1868 0.3479 0.076 Uiso 1 1 calc GR . . . .
C25 C 0.0864(4) 0.3081(4) 0.3500(3) 0.0511(16) Uani 1 1 d . . . . .
H25A H 0.0665 0.3644 0.3529 0.077 Uiso 1 1 calc GR . . . .
H25B H 0.0948 0.2744 0.4039 0.077 Uiso 1 1 calc GR . . . .
H25C H 0.0360 0.2867 0.3295 0.077 Uiso 1 1 calc GR . . . .
C26 C 0.1719(4) 0.3552(4) 0.2069(3) 0.0528(17) Uani 1 1 d . . . . .
H26A H 0.2345 0.3529 0.1717 0.079 Uiso 1 1 calc GR . . . .
H26B H 0.1512 0.4121 0.2071 0.079 Uiso 1 1 calc GR . . . .
H26C H 0.1225 0.3321 0.1869 0.079 Uiso 1 1 calc GR . . . .
C22 C 0.9101(4) -0.0731(3) 0.4977(4) 0.0483(14) Uani 1 1 d . . . . .
H22A H 0.9498 -0.0951 0.5411 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.9522 -0.0479 0.4482 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.8779 -0.1174 0.4884 0.072 Uiso 1 1 calc GR . . . .
C8 C 0.0381(4) 0.4761(5) 0.7428(4) 0.0602(19) Uani 1 1 d . . . . .
H8 H -0.0247 0.4587 0.7438 0.072 Uiso 1 1 calc R . . . .
C16 C 0.2903(5) 0.2445(4) 0.7948(3) 0.0519(17) Uani 1 1 d . . . . .
H16A H 0.2709 0.3015 0.7951 0.078 Uiso 1 1 calc GR . . . .
H16B H 0.3576 0.2312 0.8062 0.078 Uiso 1 1 calc GR . . . .
H16C H 0.2466 0.2089 0.8360 0.078 Uiso 1 1 calc GR . . . .
C11 C 0.2160(4) 0.5232(6) 0.7312(4) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.2788 0.5414 0.7287 0.101 Uiso 1 1 calc R . . . .
C3 C 0.1312(3) 0.6971(3) 0.4116(3) 0.0286(9) Uani 1 1 d . . . . .
C13 C 0.2836(3) 0.2318(3) 0.7120(2) 0.0242(8) Uani 1 1 d . . . . .
C10 C 0.1524(4) 0.5135(6) 0.8034(4) 0.084(3) Uani 1 1 d . . . . .
H10 H 0.1735 0.5235 0.8490 0.100 Uiso 1 1 calc R . . . .
C12 C -0.0068(5) 0.4793(6) 0.8883(4) 0.075(2) Uani 1 1 d . . . . .
H12C H -0.0679 0.4594 0.8824 0.112 Uiso 1 1 calc GR . . . .
H12D H -0.0208 0.5316 0.9029 0.112 Uiso 1 1 calc GR . . . .
H12E H 0.0238 0.4396 0.9307 0.112 Uiso 1 1 calc GR . . . .
C2 C 0.5592(7) 0.0497(4) 0.8388(4) 0.079(3) Uani 1 1 d . . . . .
H2A H 0.5311 0.0090 0.8202 0.119 Uiso 1 1 calc GR . . . .
H2B H 0.5175 0.0600 0.8871 0.119 Uiso 1 1 calc GR . . . .
H2C H 0.6248 0.0293 0.8518 0.119 Uiso 1 1 calc GR . . . .
N4 N 0.3150(4) 0.7654(3) 0.0002(2) 0.0492(12) Uani 1 1 d . . . . .
C30 C 0.3101(4) 0.6171(4) -0.0026(3) 0.0418(12) Uani 1 1 d . . . . .
H30A H 0.2688 0.6132 0.0504 0.050 Uiso 1 1 calc R . . . .
H30B H 0.3772 0.5953 0.0071 0.050 Uiso 1 1 calc R . . . .
C31 C 0.2704(4) 0.5675(4) -0.0485(3) 0.0463(14) Uani 1 1 d . . . . .
H31A H 0.3088 0.5752 -0.1030 0.056 Uiso 1 1 calc R . . . .
H31B H 0.2019 0.5873 -0.0548 0.056 Uiso 1 1 calc R . . . .
C32 C 0.2743(4) 0.4757(4) -0.0059(3) 0.0464(13) Uani 1 1 d . . . . .
H32A H 0.2384 0.4679 0.0488 0.070 Uiso 1 1 calc GR . . . .
H32B H 0.3426 0.4548 -0.0033 0.070 Uiso 1 1 calc GR . . . .
H32C H 0.2445 0.4463 -0.0362 0.070 Uiso 1 1 calc GR . . . .
C34 C 0.5013(5) 0.7589(3) -0.0175(3) 0.0434(13) Uani 1 1 d . . . . .
H34A H 0.5033 0.8165 -0.0487 0.052 Uiso 1 1 calc R . . . .
H34B H 0.5055 0.7243 -0.0559 0.052 Uiso 1 1 calc R . . . .
C29 C 0.3114(4) 0.7048(4) -0.0494(3) 0.0455(13) Uani 1 1 d . . . . .
H29A H 0.2522 0.7194 -0.0763 0.055 Uiso 1 1 calc R . . . .
H29B H 0.3689 0.7104 -0.0921 0.055 Uiso 1 1 calc R . . . .
C33 C 0.4071(5) 0.7477(4) 0.0395(3) 0.0451(13) Uani 1 1 d . . . . .
H33A H 0.4037 0.7837 0.0764 0.054 Uiso 1 1 calc R . . . .
H33B H 0.4085 0.6908 0.0725 0.054 Uiso 1 1 calc R . . . .
C35 C 0.5874(5) 0.7355(5) 0.0298(4) 0.0616(18) Uani 1 1 d . . . . .
H35A H 0.5794 0.7668 0.0714 0.074 Uiso 1 1 calc R . . . .
H35B H 0.5873 0.6768 0.0577 0.074 Uiso 1 1 calc R . . . .
C37 C 0.2287(5) 0.7597(4) 0.0682(3) 0.0612(19) Uani 1 1 d . . . . .
H37A H 0.2288 0.8051 0.0940 0.073 Uiso 1 1 calc R . . . .
H37B H 0.2379 0.7081 0.1095 0.073 Uiso 1 1 calc R . . . .
C41 C 0.3122(6) 0.8496(4) -0.0569(3) 0.0628(19) Uani 1 1 d . U . . .
H41A H 0.2490 0.8603 -0.0781 0.075 Uiso 1 1 calc R . . . .
H41B H 0.3647 0.8503 -0.1032 0.075 Uiso 1 1 calc R . . . .
C38 C 0.1285(5) 0.7630(5) 0.0409(4) 0.076(3) Uani 1 1 d . . . . .
H38C H 0.1310 0.7206 0.0110 0.091 Uiso 0.683(12) 1 calc R . P A 2
H38D H 0.1178 0.8165 0.0027 0.091 Uiso 0.683(12) 1 calc R . P A 2
H38A H 0.1215 0.8065 -0.0087 0.091 Uiso 0.317(12) 1 calc R . P A 1
H38B H 0.1147 0.7101 0.0333 0.091 Uiso 0.317(12) 1 calc R . P A 1
C36 C 0.6846(6) 0.7516(6) -0.0235(4) 0.073(2) Uani 1 1 d . . . . .
H36A H 0.7378 0.7329 0.0090 0.110 Uiso 1 1 calc GR . . . .
H36B H 0.6870 0.8102 -0.0481 0.110 Uiso 1 1 calc GR . . . .
H36C H 0.6920 0.7223 -0.0659 0.110 Uiso 1 1 calc GR . . . .
C42 C 0.3246(8) 0.9185(4) -0.0186(4) 0.083(3) Uani 1 1 d . U . . .
H42A H 0.2833 0.9106 0.0347 0.099 Uiso 1 1 calc R . . . .
H42B H 0.3936 0.9167 -0.0103 0.099 Uiso 1 1 calc R . . . .
C39B C 0.0377(8) 0.7508(18) 0.1091(11) 0.130(9) Uani 0.683(12) 1 d D . P A 2
H39A H 0.0520 0.7021 0.1523 0.156 Uiso 0.683(12) 1 calc R . P A 2
H39B H 0.0269 0.7986 0.1327 0.156 Uiso 0.683(12) 1 calc R . P A 2
C40B C -0.0551(10) 0.7404(11) 0.0790(8) 0.122(6) Uani 0.683(12) 1 d D . P A 2
H40A H -0.0387 0.7128 0.0351 0.184 Uiso 0.683(12) 1 calc GR . P A 2
H40B H -0.0883 0.7940 0.0592 0.184 Uiso 0.683(12) 1 calc GR . P A 2
H40C H -0.0984 0.7077 0.1232 0.184 Uiso 0.683(12) 1 calc GR . P A 2
C39A C 0.068(2) 0.782(3) 0.112(3) 0.130(9) Uani 0.317(12) 1 d D U P A 1
H39C H 0.1079 0.7613 0.1565 0.156 Uiso 0.317(12) 1 calc R . P A 1
H39D H 0.0126 0.7478 0.1245 0.156 Uiso 0.317(12) 1 calc R . P A 1
C43 C 0.2964(10) 1.0006(5) -0.0713(5) 0.110(4) Uani 1 1 d . U . . .
H43A H 0.3242 1.0018 -0.1278 0.131 Uiso 0.432(18) 1 calc R . P B 1
H43B H 0.3263 1.0430 -0.0555 0.131 Uiso 0.432(18) 1 calc R . P B 1
H43C H 0.3429 1.0118 -0.1219 0.131 Uiso 0.568(18) 1 calc R . P B 2
H43D H 0.2303 1.0004 -0.0852 0.131 Uiso 0.568(18) 1 calc R . P B 2
C40A C 0.025(2) 0.865(2) 0.1209(18) 0.122(6) Uani 0.317(12) 1 d D . P A 1
H40D H 0.0306 0.8702 0.1749 0.184 Uiso 0.317(12) 1 calc GR . P A 1
H40E H -0.0435 0.8712 0.1134 0.184 Uiso 0.317(12) 1 calc GR . P A 1
H40F H 0.0610 0.9072 0.0803 0.184 Uiso 0.317(12) 1 calc GR . P A 1
C43A C 0.1853(17) 1.0225(11) -0.0670(13) 0.086(8) Uani 0.432(18) 1 d . . P B 1
H43E H 0.1576 0.9912 -0.0969 0.130 Uiso 0.432(18) 1 calc GR . P B 1
H43F H 0.1733 1.0809 -0.0909 0.130 Uiso 0.432(18) 1 calc GR . P B 1
H43G H 0.1545 1.0094 -0.0106 0.130 Uiso 0.432(18) 1 calc GR . P B 1
C43B C 0.297(2) 1.0622(9) -0.0306(11) 0.169(15) Uani 0.568(18) 1 d . . P B 2
H43H H 0.2551 1.0487 0.0216 0.253 Uiso 0.568(18) 1 calc GR . P B 2
H43I H 0.2727 1.1145 -0.0631 0.253 Uiso 0.568(18) 1 calc GR . P B 2
H43J H 0.3640 1.0663 -0.0220 0.253 Uiso 0.568(18) 1 calc GR . P B 2
N1_1 N 0.2914(5) -0.0656(3) 0.7444(4) 0.0721(18) Uani 1 1 d D . . . .
C1_1 C 0.3607(5) -0.0467(4) 0.6995(4) 0.0578(18) Uani 1 1 d D . . . .
C2_1 C 0.4453(6) -0.0217(4) 0.6420(5) 0.070(2) Uani 1 1 d D . . . .
H2A_1 H 0.4255 0.0219 0.5971 0.105 Uiso 1 1 calc GR . . . .
H2B_1 H 0.4767 -0.0682 0.6218 0.105 Uiso 1 1 calc GR . . . .
H2C_1 H 0.4914 -0.0016 0.6680 0.105 Uiso 1 1 calc GR . . . .
N1_2 N 0.9763(8) 0.1121(8) 0.3086(8) 0.070(3) Uani 0.5 1 d D . P C 1
C1_2 C 0.9169(8) 0.1668(7) 0.3030(9) 0.066(4) Uani 0.5 1 d D . P C 1
C2_2 C 0.8423(9) 0.2323(9) 0.2970(11) 0.073(5) Uani 0.5 1 d D . P C 1
H2A_2 H 0.8491 0.2665 0.2417 0.110 Uiso 0.5 1 calc GR . P C 1
H2B_2 H 0.8489 0.2652 0.3341 0.110 Uiso 0.5 1 calc GR . P C 1
H2C_2 H 0.7780 0.2100 0.3109 0.110 Uiso 0.5 1 calc GR . P C 1
N1_3 N 0.9257(16) 0.2861(17) 0.1503(12) 0.060(7) Uani 0.25 1 d D U P D 2
C1_3 C 0.8833(14) 0.2833(15) 0.2134(11) 0.043(5) Uani 0.25 1 d D U P D 2
C2_3 C 0.8295(18) 0.2890(17) 0.2896(12) 0.050(6) Uani 0.25 1 d D U P D 2
H2A_3 H 0.7625 0.3112 0.2826 0.076 Uiso 0.25 1 calc GR . P D 2
H2B_3 H 0.8610 0.3251 0.3118 0.076 Uiso 0.25 1 calc GR . P D 2
H2C_3 H 0.8280 0.2347 0.3267 0.076 Uiso 0.25 1 calc GR . P D 2
N1_4 N -0.0331(18) 0.2980(14) 0.1051(18) 0.064(7) Uani 0.25 1 d D . P E 1
C1_4 C 0.0173(14) 0.2390(12) 0.1048(14) 0.047(6) Uani 0.25 1 d D . P E 1
C2_4 C 0.075(2) 0.1622(14) 0.1120(19) 0.083(11) Uani 0.25 1 d D . P E 1
H2A_4 H 0.1048 0.1565 0.0582 0.124 Uiso 0.25 1 calc GR . P E 1
H2B_4 H 0.0333 0.1174 0.1381 0.124 Uiso 0.25 1 calc GR . P E 1
H2C_4 H 0.1269 0.1607 0.1445 0.124 Uiso 0.25 1 calc GR . P E 1
N1_5 N -0.090(2) 0.0606(17) 0.8564(16) 0.0721(18) Uani 0.2 1 d D . P F 2
C1_5 C -0.031(2) 0.0545(17) 0.8029(16) 0.0578(18) Uani 0.2 1 d D . P F 2
C2_5 C 0.054(2) 0.0439(19) 0.747(2) 0.070(2) Uani 0.2 1 d D . P F 2
H2A_5 H 0.0401 0.0114 0.7122 0.105 Uiso 0.2 1 calc GR . P F 2
H2B_5 H 0.1075 0.0157 0.7769 0.105 Uiso 0.2 1 calc GR . P F 2
H2C_5 H 0.0740 0.0973 0.7146 0.105 Uiso 0.2 1 calc GR . P F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O15 1.724(3) . ?
Mo1 O29 1.741(3) . ?
Mo1 O6 1.814(3) . ?
Mo1 O1 1.807(3) . ?
Mo5 O13 2.017(3) . ?
Mo5 O21 2.129(3) . ?
Mo5 O6 2.328(3) . ?
Mo5 O8 1.746(3) . ?
Mo5 O7 1.874(3) . ?
Mo5 O22 1.694(3) . ?
Mo2 O23 1.918(3) . ?
Mo2 O1 2.368(3) . ?
Mo2 O2 1.934(3) . ?
Mo2 O5 2.319(3) . ?
Mo2 O27 1.712(3) . ?
Mo2 O28 1.696(3) . ?
Mo4 O6 2.370(3) . ?
Mo4 O23 1.921(3) . ?
Mo4 O5 2.314(3) . ?
Mo4 O7 1.937(3) . ?
Mo4 O24 1.700(3) . ?
Mo4 O25 1.706(3) . ?
Mo3 O17 2.023(3) . ?
Mo3 O4 2.112(3) . ?
Mo3 O1 2.337(3) . ?
Mo3 O2 1.866(3) . ?
Mo3 O3 1.744(3) . ?
Mo3 O26 1.697(3) . ?
Co3 O14 2.036(3) . ?
Co3 O15 2.146(3) . ?
Co3 O29 2.101(3) 2_666 ?
Co3 O16 2.036(3) . ?
Co3 O19 2.156(3) . ?
Co3 N1 2.127(3) . ?
Co2 O9 2.181(3) . ?
Co2 O12 1.979(3) . ?
Co2 O18 1.997(3) 2_666 ?
Co2 O3 2.074(3) 2_666 ?
Co2 O10 1.982(3) . ?
Co1 O9 2.091(3) . ?
Co1 O18 2.352(3) 2_666 ?
Co1 O20 2.037(3) . ?
Co1 O8 2.146(3) . ?
Co1 O11 2.077(3) . ?
Co1 N2 2.160(4) . ?
P2 O14 1.517(3) . ?
P2 O9 1.535(3) . ?
P2 O13 1.543(3) . ?
P2 C13 1.829(4) . ?
P3 O17 1.551(3) . ?
P3 O16 1.516(3) . ?
P3 O18 1.539(3) . ?
P3 C3 1.822(4) . ?
P1 O4 1.527(3) . ?
P1 O21 1.523(3) . ?
P1 O5 1.554(3) . ?
P1 C23 1.814(4) . ?
O29 Co3 2.101(3) 2_666 ?
O19 H19A 0.8860 . ?
O19 H19B 0.8859 . ?
O12 H12A 0.8742 . ?
O12 H12B 0.9114 . ?
O18 Co2 1.997(3) 2_666 ?
O18 Co1 2.352(3) 2_666 ?
O3 Co2 2.074(3) 2_666 ?
O20 H20A 0.9250 . ?
O20 H20B 0.8919 . ?
O11 C1 1.247(6) . ?
O10 C1 1.263(6) . ?
N2 C17 1.333(6) . ?
N2 C21 1.335(6) . ?
N1 C7 1.307(6) . ?
N1 C11 1.321(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.527(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C3 1.534(7) . ?
C23 C24 1.541(9) . ?
C23 C25 1.537(7) . ?
C23 C26 1.540(7) . ?
C19 C20 1.379(8) . ?
C19 C18 1.389(8) . ?
C19 C22 1.507(7) . ?
C9 C8 1.348(8) . ?
C9 C10 1.344(8) . ?
C9 C12 1.508(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C3 1.541(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C3 1.530(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(7) . ?
C1 C2 1.519(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(7) . ?
C18 H18 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C13 1.533(7) . ?
C21 H21 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C8 H8 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C13 1.530(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.392(8) . ?
C10 H10 0.9500 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N4 C29 1.517(8) . ?
N4 C33 1.516(8) . ?
N4 C37 1.530(7) . ?
N4 C41 1.518(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.504(8) . ?
C30 C29 1.504(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.544(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.501(8) . ?
C34 C35 1.524(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.515(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.536(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.531(10) . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39B 1.572(15) . ?
C38 C39A 1.46(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.509(10) . ?
C39B H39A 0.9900 . ?
C39B H39B 0.9900 . ?
C39B C40B 1.52(2) . ?
C40B H40A 0.9800 . ?
C40B H40B 0.9800 . ?
C40B H40C 0.9800 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C40A 1.50(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 C43A 1.54(2) . ?
C43 C43B 1.413(18) . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C43A H43G 0.9800 . ?
C43B H43H 0.9800 . ?
C43B H43I 0.9800 . ?
C43B H43J 0.9800 . ?
N1_1 C1_1 1.153(7) . ?
C1_1 C2_1 1.435(7) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
N1_2 C1_2 1.169(9) . ?
C1_2 C2_2 1.430(9) . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
N1_3 C1_3 1.146(10) . ?
C1_3 C2_3 1.429(10) . ?
C2_3 H2A_3 0.9800 . ?
C2_3 H2B_3 0.9800 . ?
C2_3 H2C_3 0.9800 . ?
N1_4 C1_4 1.159(10) . ?
C1_4 C2_4 1.446(10) . ?
C2_4 H2A_4 0.9800 . ?
C2_4 H2B_4 0.9800 . ?
C2_4 H2C_4 0.9800 . ?
N1_5 C1_5 1.156(10) . ?
C1_5 C2_5 1.424(10) . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O15 Mo1 O29 108.24(12) . . ?
O15 Mo1 O6 110.55(12) . . ?
O15 Mo1 O1 108.39(12) . . ?
O29 Mo1 O6 108.25(12) . . ?
O29 Mo1 O1 110.57(12) . . ?
O1 Mo1 O6 110.81(13) . . ?
O13 Mo5 O21 77.54(11) . . ?
O13 Mo5 O6 81.38(10) . . ?
O21 Mo5 O6 75.59(10) . . ?
O8 Mo5 O13 90.39(12) . . ?
O8 Mo5 O21 160.25(12) . . ?
O8 Mo5 O6 87.29(12) . . ?
O8 Mo5 O7 101.04(14) . . ?
O7 Mo5 O13 153.58(12) . . ?
O7 Mo5 O21 84.37(12) . . ?
O7 Mo5 O6 75.53(11) . . ?
O22 Mo5 O13 99.64(13) . . ?
O22 Mo5 O21 94.34(14) . . ?
O22 Mo5 O6 169.48(13) . . ?
O22 Mo5 O8 103.14(15) . . ?
O22 Mo5 O7 100.79(14) . . ?
O23 Mo2 O1 80.31(10) . . ?
O23 Mo2 O2 147.45(11) . . ?
O23 Mo2 O5 73.11(11) . . ?
O2 Mo2 O1 74.19(10) . . ?
O2 Mo2 O5 80.66(12) . . ?
O5 Mo2 O1 74.22(9) . . ?
O27 Mo2 O23 99.08(13) . . ?
O27 Mo2 O1 86.45(11) . . ?
O27 Mo2 O2 99.17(14) . . ?
O27 Mo2 O5 160.02(11) . . ?
O28 Mo2 O23 101.59(14) . . ?
O28 Mo2 O1 167.48(13) . . ?
O28 Mo2 O2 99.25(14) . . ?
O28 Mo2 O5 94.37(13) . . ?
O28 Mo2 O27 105.31(14) . . ?
O23 Mo4 O6 79.66(11) . . ?
O23 Mo4 O5 73.17(11) . . ?
O23 Mo4 O7 147.21(12) . . ?
O5 Mo4 O6 75.29(10) . . ?
O7 Mo4 O6 73.44(10) . . ?
O7 Mo4 O5 82.03(12) . . ?
O24 Mo4 O6 167.10(14) . . ?
O24 Mo4 O23 102.55(14) . . ?
O24 Mo4 O5 93.06(14) . . ?
O24 Mo4 O7 99.82(14) . . ?
O24 Mo4 O25 105.17(16) . . ?
O25 Mo4 O6 86.90(13) . . ?
O25 Mo4 O23 98.47(14) . . ?
O25 Mo4 O5 161.33(13) . . ?
O25 Mo4 O7 98.43(14) . . ?
O17 Mo3 O4 78.92(11) . . ?
O17 Mo3 O1 82.71(10) . . ?
O4 Mo3 O1 77.05(10) . . ?
O2 Mo3 O17 155.76(12) . . ?
O2 Mo3 O4 84.86(12) . . ?
O2 Mo3 O1 76.14(11) . . ?
O3 Mo3 O17 89.43(12) . . ?
O3 Mo3 O4 159.31(12) . . ?
O3 Mo3 O1 84.61(12) . . ?
O3 Mo3 O2 100.10(13) . . ?
O26 Mo3 O17 99.68(13) . . ?
O26 Mo3 O4 96.20(14) . . ?
O26 Mo3 O1 172.34(14) . . ?
O26 Mo3 O2 99.87(14) . . ?
O26 Mo3 O3 102.63(15) . . ?
O14 Co3 O15 90.32(11) . . ?
O14 Co3 O29 86.27(11) . 2_666 ?
O14 Co3 O16 174.32(11) . . ?
O14 Co3 O19 93.07(11) . . ?
O14 Co3 N1 84.91(12) . . ?
O15 Co3 O19 82.97(10) . . ?
O29 Co3 O15 91.98(10) 2_666 . ?
O29 Co3 O19 174.90(10) 2_666 . ?
O29 Co3 N1 89.23(12) 2_666 . ?
O16 Co3 O15 93.05(11) . . ?
O16 Co3 O29 89.03(11) . 2_666 ?
O16 Co3 O19 91.89(12) . . ?
O16 Co3 N1 91.83(13) . . ?
N1 Co3 O15 174.99(13) . . ?
N1 Co3 O19 95.76(12) . . ?
O12 Co2 O9 87.95(11) . . ?
O12 Co2 O18 144.57(13) . 2_666 ?
O12 Co2 O3 90.20(12) . 2_666 ?
O12 Co2 O10 110.89(13) . . ?
O18 Co2 O9 83.92(11) 2_666 . ?
O18 Co2 O3 90.23(12) 2_666 2_666 ?
O3 Co2 O9 167.07(11) 2_666 . ?
O10 Co2 O9 94.37(13) . . ?
O10 Co2 O18 104.09(14) . 2_666 ?
O10 Co2 O3 98.24(13) . 2_666 ?
O9 Co1 O18 77.78(10) . 2_666 ?
O9 Co1 O8 85.62(11) . . ?
O9 Co1 N2 164.48(13) . . ?
O20 Co1 O9 110.48(12) . . ?
O20 Co1 O18 80.02(11) . 2_666 ?
O20 Co1 O8 85.57(12) . . ?
O20 Co1 O11 162.69(14) . . ?
O20 Co1 N2 84.90(14) . . ?
O8 Co1 O18 152.50(11) . 2_666 ?
O8 Co1 N2 93.75(13) . . ?
O11 Co1 O9 84.26(12) . . ?
O11 Co1 O18 94.93(13) . 2_666 ?
O11 Co1 O8 105.15(14) . . ?
O11 Co1 N2 80.93(14) . . ?
N2 Co1 O18 108.03(13) . 2_666 ?
O14 P2 O9 110.99(16) . . ?
O14 P2 O13 109.42(16) . . ?
O14 P2 C13 107.26(18) . . ?
O9 P2 O13 111.67(15) . . ?
O9 P2 C13 111.12(18) . . ?
O13 P2 C13 106.19(18) . . ?
O17 P3 C3 106.76(19) . . ?
O16 P3 O17 108.67(16) . . ?
O16 P3 O18 111.61(17) . . ?
O16 P3 C3 108.64(18) . . ?
O18 P3 O17 112.04(16) . . ?
O18 P3 C3 108.95(19) . . ?
O4 P1 O5 111.62(16) . . ?
O4 P1 C23 107.9(2) . . ?
O21 P1 O4 108.97(16) . . ?
O21 P1 O5 111.87(17) . . ?
O21 P1 C23 108.2(2) . . ?
O5 P1 C23 108.05(19) . . ?
P2 O14 Co3 134.39(16) . . ?
Mo1 O15 Co3 166.14(16) . . ?
P3 O17 Mo3 138.52(18) . . ?
Mo1 O29 Co3 145.92(15) . 2_666 ?
P1 O4 Mo3 135.76(17) . . ?
Co1 O9 Co2 93.57(11) . . ?
P2 O9 Co2 128.93(16) . . ?
P2 O9 Co1 137.44(17) . . ?
P3 O16 Co3 135.76(18) . . ?
P2 O13 Mo5 137.06(18) . . ?
Co3 O19 H19A 110.5 . . ?
Co3 O19 H19B 110.1 . . ?
H19A O19 H19B 103.6 . . ?
Co2 O12 H12A 109.7 . . ?
Co2 O12 H12B 112.7 . . ?
H12A O12 H12B 129.9 . . ?
P1 O21 Mo5 136.60(18) . . ?
Mo1 O6 Mo5 140.84(14) . . ?
Mo1 O6 Mo4 121.03(14) . . ?
Mo5 O6 Mo4 89.80(9) . . ?
Mo2 O23 Mo4 117.22(14) . . ?
Mo1 O1 Mo2 120.69(14) . . ?
Mo1 O1 Mo3 143.18(14) . . ?
Mo3 O1 Mo2 88.92(9) . . ?
Mo3 O2 Mo2 120.30(14) . . ?
Co2 O18 Co1 91.07(11) 2_666 2_666 ?
P3 O18 Co2 129.84(18) . 2_666 ?
P3 O18 Co1 134.05(16) . 2_666 ?
Mo3 O3 Co2 135.27(16) . 2_666 ?
Co1 O20 H20A 126.2 . . ?
Co1 O20 H20B 119.5 . . ?
H20A O20 H20B 99.1 . . ?
Mo5 O8 Co1 143.27(16) . . ?
Mo4 O5 Mo2 90.08(10) . . ?
P1 O5 Mo2 131.76(18) . . ?
P1 O5 Mo4 130.21(17) . . ?
Mo5 O7 Mo4 120.93(15) . . ?
C1 O11 Co1 134.1(3) . . ?
C1 O10 Co2 124.3(3) . . ?
C17 N2 Co1 119.9(3) . . ?
C17 N2 C21 116.9(4) . . ?
C21 N2 Co1 123.2(3) . . ?
C7 N1 Co3 121.3(3) . . ?
C7 N1 C11 115.4(4) . . ?
C11 N1 Co3 121.8(3) . . ?
N1 C7 H7 118.1 . . ?
N1 C7 C8 123.9(5) . . ?
C8 C7 H7 118.1 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
C24 C23 P1 108.6(4) . . ?
C25 C23 P1 108.5(3) . . ?
C25 C23 C24 110.5(5) . . ?
C25 C23 C26 110.9(5) . . ?
C26 C23 P1 108.3(3) . . ?
C26 C23 C24 110.0(5) . . ?
C20 C19 C18 117.1(5) . . ?
C20 C19 C22 121.7(5) . . ?
C18 C19 C22 121.2(5) . . ?
C8 C9 C12 123.3(6) . . ?
C10 C9 C8 115.7(5) . . ?
C10 C9 C12 121.0(5) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
N2 C17 H17 118.5 . . ?
N2 C17 C18 123.0(5) . . ?
C18 C17 H17 118.5 . . ?
O11 C1 O10 125.9(5) . . ?
O11 C1 C2 116.6(5) . . ?
O10 C1 C2 117.5(5) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(5) . . ?
C21 C20 H20 120.4 . . ?
C19 C18 H18 119.9 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 119.9 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
N2 C21 C20 123.8(5) . . ?
N2 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(5) . . ?
C9 C8 H8 119.6 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
N1 C11 H11 118.5 . . ?
N1 C11 C10 123.0(5) . . ?
C10 C11 H11 118.5 . . ?
C4 C3 P3 109.7(3) . . ?
C4 C3 C5 109.4(4) . . ?
C5 C3 P3 108.8(3) . . ?
C6 C3 P3 109.9(3) . . ?
C6 C3 C4 109.5(4) . . ?
C6 C3 C5 109.6(4) . . ?
C14 C13 P2 111.2(3) . . ?
C14 C13 C15 109.3(4) . . ?
C14 C13 C16 108.5(4) . . ?
C15 C13 P2 107.5(3) . . ?
C16 C13 P2 109.8(3) . . ?
C16 C13 C15 110.5(4) . . ?
C9 C10 C11 121.1(5) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C9 C12 H12C 109.5 . . ?
C9 C12 H12D 109.5 . . ?
C9 C12 H12E 109.5 . . ?
H12C C12 H12D 109.5 . . ?
H12C C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C29 N4 C37 111.5(5) . . ?
C29 N4 C41 106.9(4) . . ?
C33 N4 C29 110.3(4) . . ?
C33 N4 C37 106.8(4) . . ?
C33 N4 C41 111.3(5) . . ?
C41 N4 C37 110.1(5) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
C29 C30 C31 110.2(4) . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C30 C31 C32 112.3(4) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H34A C34 H34B 108.2 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 109.7(4) . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
N4 C29 H29A 108.5 . . ?
N4 C29 H29B 108.5 . . ?
C30 C29 N4 115.0(4) . . ?
C30 C29 H29A 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
N4 C33 H33A 108.4 . . ?
N4 C33 H33B 108.4 . . ?
C34 C33 N4 115.4(4) . . ?
C34 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 112.4(5) . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
N4 C37 H37A 108.7 . . ?
N4 C37 H37B 108.7 . . ?
N4 C37 C38 114.2(5) . . ?
H37A C37 H37B 107.6 . . ?
C38 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
N4 C41 H41A 108.7 . . ?
N4 C41 H41B 108.7 . . ?
N4 C41 C42 114.2(5) . . ?
H41A C41 H41B 107.6 . . ?
C42 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C37 C38 H38C 108.2 . . ?
C37 C38 H38D 108.2 . . ?
C37 C38 H38A 112.3 . . ?
C37 C38 H38B 112.3 . . ?
C37 C38 C39B 116.6(8) . . ?
H38C C38 H38D 107.3 . . ?
H38A C38 H38B 109.9 . . ?
C39B C38 H38C 108.2 . . ?
C39B C38 H38D 108.2 . . ?
C39A C38 C37 97.5(16) . . ?
C39A C38 H38A 112.3 . . ?
C39A C38 H38B 112.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 C42 H42A 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C43 C42 C41 111.1(7) . . ?
C43 C42 H42A 109.4 . . ?
C43 C42 H42B 109.4 . . ?
C38 C39B H39A 109.0 . . ?
C38 C39B H39B 109.0 . . ?
H39A C39B H39B 107.8 . . ?
C40B C39B C38 113.1(14) . . ?
C40B C39B H39A 109.0 . . ?
C40B C39B H39B 109.0 . . ?
C39B C40B H40A 109.5 . . ?
C39B C40B H40B 109.5 . . ?
C39B C40B H40C 109.5 . . ?
H40A C40B H40B 109.5 . . ?
H40A C40B H40C 109.5 . . ?
H40B C40B H40C 109.5 . . ?
C38 C39A H39C 105.5 . . ?
C38 C39A H39D 105.5 . . ?
C38 C39A C40A 127(3) . . ?
H39C C39A H39D 106.1 . . ?
C40A C39A H39C 105.5 . . ?
C40A C39A H39D 105.5 . . ?
C42 C43 H43A 108.6 . . ?
C42 C43 H43B 108.6 . . ?
C42 C43 H43C 109.6 . . ?
C42 C43 H43D 109.6 . . ?
C42 C43 C43A 114.7(11) . . ?
H43A C43 H43B 107.6 . . ?
H43C C43 H43D 108.2 . . ?
C43A C43 H43A 108.6 . . ?
C43A C43 H43B 108.6 . . ?
C43B C43 C42 110.1(9) . . ?
C43B C43 H43C 109.6 . . ?
C43B C43 H43D 109.6 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C43 C43A H43E 109.5 . . ?
C43 C43A H43F 109.5 . . ?
C43 C43A H43G 109.5 . . ?
H43E C43A H43F 109.5 . . ?
H43E C43A H43G 109.5 . . ?
H43F C43A H43G 109.5 . . ?
C43 C43B H43H 109.5 . . ?
C43 C43B H43I 109.5 . . ?
C43 C43B H43J 109.5 . . ?
H43H C43B H43I 109.5 . . ?
H43H C43B H43J 109.5 . . ?
H43I C43B H43J 109.5 . . ?
N1_1 C1_1 C2_1 178.3(8) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
N1_2 C1_2 C2_2 178.5(15) . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
N1_3 C1_3 C2_3 174(3) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
C1_3 C2_3 H2C_3 109.5 . . ?
H2A_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2C_3 109.5 . . ?
H2B_3 C2_3 H2C_3 109.5 . . ?
N1_4 C1_4 C2_4 175(3) . . ?
C1_4 C2_4 H2A_4 109.5 . . ?
C1_4 C2_4 H2B_4 109.5 . . ?
C1_4 C2_4 H2C_4 109.5 . . ?
H2A_4 C2_4 H2B_4 109.5 . . ?
H2A_4 C2_4 H2C_4 109.5 . . ?
H2B_4 C2_4 H2C_4 109.5 . . ?
N1_5 C1_5 C2_5 170(4) . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co3 N1 C7 C8 163.5(5) . . . . ?
Co3 N1 C11 C10 -163.3(7) . . . . ?
Co2 O10 C1 O11 8.3(8) . . . . ?
Co2 O10 C1 C2 -173.9(5) . . . . ?
Co1 O11 C1 O10 0.4(9) . . . . ?
Co1 O11 C1 C2 -177.5(5) . . . . ?
Co1 N2 C17 C18 177.2(4) . . . . ?
Co1 N2 C21 C20 -176.1(4) . . . . ?
O14 P2 O9 Co2 34.6(3) . . . . ?
O14 P2 O9 Co1 -141.9(2) . . . . ?
O14 P2 O13 Mo5 159.7(2) . . . . ?
O14 P2 C13 C14 -173.9(3) . . . . ?
O14 P2 C13 C15 66.5(3) . . . . ?
O14 P2 C13 C16 -53.7(4) . . . . ?
O15 Mo1 O29 Co3 -0.7(3) . . . 2_666 ?
O15 Mo1 O6 Mo5 24.6(3) . . . . ?
O15 Mo1 O6 Mo4 161.66(14) . . . . ?
O15 Mo1 O1 Mo2 -164.80(14) . . . . ?
O15 Mo1 O1 Mo3 -25.7(3) . . . . ?
O17 Mo3 O2 Mo2 -36.1(4) . . . . ?
O17 Mo3 O3 Co2 35.2(2) . . . 2_666 ?
O17 P3 O16 Co3 9.4(3) . . . . ?
O17 P3 O18 Co2 -9.0(3) . . . 2_666 ?
O17 P3 O18 Co1 -156.2(2) . . . 2_666 ?
O17 P3 C3 C4 163.2(3) . . . . ?
O17 P3 C3 C5 43.6(4) . . . . ?
O17 P3 C3 C6 -76.4(4) . . . . ?
O29 Mo1 O15 Co3 -178.7(6) . . . . ?
O29 Mo1 O6 Mo5 143.0(2) . . . . ?
O29 Mo1 O6 Mo4 -79.94(17) . . . . ?
O29 Mo1 O1 Mo2 76.71(17) . . . . ?
O29 Mo1 O1 Mo3 -144.2(2) . . . . ?
O4 Mo3 O2 Mo2 -84.04(17) . . . . ?
O4 Mo3 O3 Co2 -20.0(5) . . . 2_666 ?
O4 P1 O21 Mo5 -138.9(2) . . . . ?
O4 P1 O5 Mo2 -5.3(3) . . . . ?
O4 P1 O5 Mo4 133.87(19) . . . . ?
O4 P1 C23 C24 178.4(3) . . . . ?
O4 P1 C23 C25 -61.5(4) . . . . ?
O4 P1 C23 C26 58.9(4) . . . . ?
O9 P2 O14 Co3 112.3(2) . . . . ?
O9 P2 O13 Mo5 36.5(3) . . . . ?
O9 P2 C13 C14 -52.4(3) . . . . ?
O9 P2 C13 C15 -172.0(3) . . . . ?
O9 P2 C13 C16 67.7(4) . . . . ?
O16 P3 O17 Mo3 -155.8(2) . . . . ?
O16 P3 O18 Co2 113.2(2) . . . 2_666 ?
O16 P3 O18 Co1 -34.1(3) . . . 2_666 ?
O16 P3 C3 C4 46.1(4) . . . . ?
O16 P3 C3 C5 -73.5(4) . . . . ?
O16 P3 C3 C6 166.6(4) . . . . ?
O13 Mo5 O8 Co1 -33.7(3) . . . . ?
O13 Mo5 O7 Mo4 34.9(4) . . . . ?
O13 P2 O14 Co3 -11.3(3) . . . . ?
O13 P2 O9 Co2 156.99(18) . . . . ?
O13 P2 O9 Co1 -19.5(3) . . . . ?
O13 P2 C13 C14 69.2(3) . . . . ?
O13 P2 C13 C15 -50.4(4) . . . . ?
O13 P2 C13 C16 -170.6(4) . . . . ?
O21 Mo5 O8 Co1 18.0(6) . . . . ?
O21 Mo5 O7 Mo4 81.55(19) . . . . ?
O21 P1 O4 Mo3 130.4(2) . . . . ?
O21 P1 O5 Mo2 -127.7(2) . . . . ?
O21 P1 O5 Mo4 11.5(3) . . . . ?
O21 P1 C23 C24 -63.8(4) . . . . ?
O21 P1 C23 C25 56.4(5) . . . . ?
O21 P1 C23 C26 176.8(4) . . . . ?
O6 Mo1 O15 Co3 -60.3(7) . . . . ?
O6 Mo1 O29 Co3 -120.5(3) . . . 2_666 ?
O6 Mo1 O1 Mo2 -43.32(18) . . . . ?
O6 Mo1 O1 Mo3 95.8(2) . . . . ?
O6 Mo5 O8 Co1 47.7(3) . . . . ?
O6 Mo5 O7 Mo4 5.01(16) . . . . ?
O1 Mo1 O15 Co3 61.3(7) . . . . ?
O1 Mo1 O29 Co3 117.9(3) . . . 2_666 ?
O1 Mo1 O6 Mo5 -95.6(2) . . . . ?
O1 Mo1 O6 Mo4 41.46(18) . . . . ?
O1 Mo3 O2 Mo2 -6.14(15) . . . . ?
O1 Mo3 O3 Co2 -47.5(2) . . . 2_666 ?
O2 Mo3 O3 Co2 -122.3(2) . . . 2_666 ?
O18 P3 O17 Mo3 -32.0(3) . . . . ?
O18 P3 O16 Co3 -114.6(3) . . . . ?
O18 P3 C3 C4 -75.6(3) . . . . ?
O18 P3 C3 C5 164.7(3) . . . . ?
O18 P3 C3 C6 44.8(4) . . . . ?
O3 Mo3 O2 Mo2 75.68(19) . . . . ?
O8 Mo5 O7 Mo4 -79.2(2) . . . . ?
O5 P1 O4 Mo3 6.3(3) . . . . ?
O5 P1 O21 Mo5 -15.0(3) . . . . ?
O5 P1 C23 C24 57.5(4) . . . . ?
O5 P1 C23 C25 177.7(4) . . . . ?
O5 P1 C23 C26 -61.9(4) . . . . ?
O7 Mo5 O8 Co1 122.4(3) . . . . ?
O26 Mo3 O2 Mo2 -179.46(18) . . . . ?
O26 Mo3 O3 Co2 135.0(2) . . . 2_666 ?
O22 Mo5 O8 Co1 -133.7(3) . . . . ?
O22 Mo5 O7 Mo4 174.92(19) . . . . ?
N2 C17 C18 C19 -1.0(9) . . . . ?
N1 C7 C8 C9 1.9(11) . . . . ?
N1 C11 C10 C9 -2.0(15) . . . . ?
C7 N1 C11 C10 2.7(12) . . . . ?
C23 P1 O4 Mo3 -112.3(3) . . . . ?
C23 P1 O21 Mo5 104.0(3) . . . . ?
C23 P1 O5 Mo2 113.2(3) . . . . ?
C23 P1 O5 Mo4 -107.6(3) . . . . ?
C19 C20 C21 N2 -1.1(8) . . . . ?
C17 N2 C21 C20 0.9(7) . . . . ?
C20 C19 C18 C17 0.7(8) . . . . ?
C18 C19 C20 C21 0.2(7) . . . . ?
C21 N2 C17 C18 0.2(8) . . . . ?
C22 C19 C20 C21 -179.9(5) . . . . ?
C22 C19 C18 C17 -179.2(5) . . . . ?
C8 C9 C10 C11 1.1(13) . . . . ?
C11 N1 C7 C8 -2.6(10) . . . . ?
C3 P3 O17 Mo3 87.2(3) . . . . ?
C3 P3 O16 Co3 125.2(3) . . . . ?
C3 P3 O18 Co2 -126.9(2) . . . 2_666 ?
C3 P3 O18 Co1 85.9(3) . . . 2_666 ?
C13 P2 O14 Co3 -126.1(2) . . . . ?
C13 P2 O9 Co2 -84.7(2) . . . . ?
C13 P2 O9 Co1 98.9(3) . . . . ?
C13 P2 O13 Mo5 -84.8(3) . . . . ?
C10 C9 C8 C7 -1.0(11) . . . . ?
C12 C9 C8 C7 -179.4(7) . . . . ?
C12 C9 C10 C11 179.5(9) . . . . ?
N4 C37 C38 C39B 175.5(13) . . . . ?
N4 C37 C38 C39A -162.9(17) . . . . ?
N4 C41 C42 C43 -165.9(8) . . . . ?
C31 C30 C29 N4 159.5(5) . . . . ?
C29 N4 C33 C34 64.9(6) . . . . ?
C29 N4 C37 C38 -50.6(7) . . . . ?
C29 N4 C41 C42 -174.8(6) . . . . ?
C29 C30 C31 C32 175.9(4) . . . . ?
C33 N4 C29 C30 60.8(6) . . . . ?
C33 N4 C37 C38 -171.2(6) . . . . ?
C33 N4 C41 C42 -54.2(8) . . . . ?
C33 C34 C35 C36 -175.5(6) . . . . ?
C35 C34 C33 N4 -177.5(5) . . . . ?
C37 N4 C29 C30 -57.7(6) . . . . ?
C37 N4 C33 C34 -173.7(5) . . . . ?
C37 N4 C41 C42 63.9(8) . . . . ?
C37 C38 C39B C40B -170.1(14) . . . . ?
C37 C38 C39A C40A 99(3) . . . . ?
C41 N4 C29 C30 -178.0(5) . . . . ?
C41 N4 C33 C34 -53.6(6) . . . . ?
C41 N4 C37 C38 67.9(8) . . . . ?
C41 C42 C43 C43A 78.0(13) . . . . ?
C41 C42 C43 C43B 173.0(17) . . . . ?

_olex2_submission_original_sample_id CH880
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fs045
_database_code_depnum_ccdc_archive 'CCDC 1876740'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2017-09-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C50 H90 Co6 Mo10 N2 O58 P6, 2(C16 H35.6 N), 3.5(C2 H3 N)'
_chemical_formula_sum            'C89 H171.69 Co6 Mo10 N7.50 O58 P6'
_chemical_formula_weight         3773.82
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.6966(7)
_cell_length_b                   19.5580(9)
_cell_length_c                   23.4785(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.587(2)
_cell_angle_gamma                90
_cell_volume                     7144.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9570
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.758
_exptl_absorpt_coefficient_mu    1.671
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0608 before and 0.0535 after correction. The Ratio of minimum to maximum transmission is 0.9153. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3788
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            246867
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.669
_diffrn_reflns_theta_min         1.475
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14960
_reflns_number_total             20165
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         2.031
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         20165
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.193
_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)+(0.0190P)²+42.2267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H44A,H44B,H44} of C44, All C(H,H) groups, All C(H,H,H,H)
  groups
 At 1.5 times of:
  All O(H,H) groups, {H44C,H44D,H44E} of C44A, {H41A,H41B,H41C} of C41A,
  {H44F,H44G,H44H} of C44B, {H41D,H41E,H41F} of C41B, {H2A,H2B,H2C} of C2,
  {H1BA,H1BB,H1BC} of C1B, {H2A,H2B,H2C} of C2, {H20C,H20D,H20E} of C20, {H25A,
  H25B,H25C} of C25, {H10A,H10B,H10C} of C10, {H21A,H21B,H21C} of C21, {H11A,
  H11B,H11C} of C11, {H12C,H12D,H12E} of C12, {H33A,H33B,H33C} of C33, {H37A,
  H37B,H37C} of C37, {H23A,H23B,H23C} of C23, {H19C,H19D,H19E} of C19, {H24A,
  H24B,H24C} of C24
2. Restrained distances
 N1_1-C1_1
 N1_2-C1_2
 1.16 with sigma of 0.02
 C1_1-C2_1
 C1_2-C2_2
 1.43 with sigma of 0.02
 H44G_$1-H41C
 2.2 with sigma of 0.02
 H41C-H44G_$1
 2.2 with sigma of 0.02
 C44B-C44 \\sim C44A-C44
 with sigma of 0.02
 C41B-C40 \\sim C41A-C40
 with sigma of 0.01
3. Rigid body (RIGU) restrains
 N2_2, C1A_2, C1B_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1_2, C1_2, C2_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41B, C40, C41A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H44)=Sof(C44B)=Sof(H44F)=Sof(H44G)=Sof(H44H)=1-FVAR(1)
 Sof(H44A)=Sof(H44B)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(H44E)=FVAR(1)
 Sof(N2)=Sof(C1A)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(2)
 Sof(N1)=Sof(C1)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(2)
 Sof(H40C)=Sof(H40D)=Sof(C41B)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(3)
 Sof(H40A)=Sof(H40B)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(3)
 Fixed Sof: N1(0.75) C1(0.75) C2(0.75) H2A(0.75) H2B(0.75) H2C(0.75)
5.a Riding coordinates:
 O19(H19A,H19B), O20(H20A,H20B), O12(H12A,H12B), C2(H2A,H2B,H2C), C1B(H1BA,
 H1BB,H1BC)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C30(H30A,H30B), C34(H34A,H34B), C36(H36A,H36B), C32(H32A,H32B),
 C35(H35A,H35B), C31(H31A,H31B), C38(H38A,H38B), C39(H39A,H39B), C43(H43A,H43B),
  C42(H42A,H42B), C40(H40A,H40B), C40(H40C,H40D), C44(H44A,H44B)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C17(H17), C14(H14), C15(H15), C4(H4), C16(H16), C5(H5), C8(H8),
 C7(H7), C6(H6), C44(H44)
5.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C19(H19C,H19D,H19E), C20(H20C,H20D,
 H20E), C25(H25A,H25B,H25C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C11(H11A,
 H11B,H11C), C12(H12C,H12D,H12E), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C),
 C41A(H41A,H41B,H41C), C44A(H44C,H44D,H44E), C44B(H44F,H44G,H44H), C41B(H41D,
 H41E,H41F), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo1 Mo 0.44076(2) 0.40390(2) 0.54773(2) 0.01965(8) Uani 1 1 d . . . . .
Mo5 Mo 0.19687(3) 0.37317(2) 0.49772(2) 0.02448(9) Uani 1 1 d . . . . .
Mo3 Mo 0.45096(3) 0.42749(2) 0.71360(2) 0.02770(10) Uani 1 1 d . . . . .
Mo4 Mo 0.32254(3) 0.24333(2) 0.54236(2) 0.02687(9) Uani 1 1 d . . . . .
Mo2 Mo 0.46047(3) 0.27231(2) 0.65790(2) 0.02839(10) Uani 1 1 d . . . . .
Co3 Co 0.37973(4) 0.59588(3) 0.53856(3) 0.02158(13) Uani 1 1 d . . . . .
Co2 Co 0.34754(4) 0.52965(4) 0.32573(3) 0.02643(14) Uani 1 1 d . . . . .
Co1 Co 0.30322(4) 0.39197(4) 0.37537(3) 0.02578(14) Uani 1 1 d . . . . .
P2 P 0.23860(8) 0.52369(6) 0.44252(5) 0.0225(2) Uani 1 1 d . . . . .
P3 P 0.49706(8) 0.58074(7) 0.66402(5) 0.0247(3) Uani 1 1 d . . . . .
P1 P 0.26710(8) 0.36880(7) 0.63974(6) 0.0255(3) Uani 1 1 d . . . . .
O18 O 0.5906(2) 0.55960(18) 0.66099(14) 0.0259(7) Uani 1 1 d . . . . .
O16 O 0.4616(2) 0.62062(17) 0.61109(15) 0.0263(7) Uani 1 1 d . . . . .
O9 O 0.2808(2) 0.48903(17) 0.39493(15) 0.0255(7) Uani 1 1 d . . . . .
O21 O 0.2214(2) 0.40066(18) 0.58470(15) 0.0267(7) Uani 1 1 d . . . . .
O14 O 0.2921(2) 0.58433(17) 0.46647(14) 0.0257(7) Uani 1 1 d . . . . .
O19 O 0.2898(2) 0.55541(18) 0.59115(15) 0.0275(7) Uani 1 1 d . . . . .
H19A H 0.3265 0.5341 0.6166 0.041 Uiso 1 1 d R . . . .
H19B H 0.2526 0.5262 0.5738 0.041 Uiso 1 1 d R . . . .
O1 O 0.4674(2) 0.38567(17) 0.62337(14) 0.0237(7) Uani 1 1 d . . . . .
O15 O 0.4236(2) 0.49051(16) 0.53875(14) 0.0217(7) Uani 1 1 d . . . . .
O13 O 0.2280(2) 0.47319(17) 0.49208(14) 0.0238(7) Uani 1 1 d . . . . .
O20 O 0.3866(2) 0.31836(18) 0.40121(15) 0.0276(7) Uani 1 1 d . . . . .
H20A H 0.3760 0.2916 0.4295 0.041 Uiso 1 1 d R . . . .
H20B H 0.4399 0.3311 0.4048 0.041 Uiso 1 1 d R . . . .
O6 O 0.3444(2) 0.35898(17) 0.51827(14) 0.0239(7) Uani 1 1 d . . . . .
O29 O 0.5255(2) 0.37897(17) 0.51137(14) 0.0241(7) Uani 1 1 d . . . . .
O8 O 0.2145(2) 0.36040(17) 0.42646(15) 0.0264(7) Uani 1 1 d . . . . .
O23 O 0.4390(2) 0.25603(17) 0.57661(16) 0.0281(7) Uani 1 1 d . . . . .
O17 O 0.4400(2) 0.51767(18) 0.67046(14) 0.0264(7) Uani 1 1 d . . . . .
O5 O 0.3178(2) 0.30377(18) 0.62734(15) 0.0275(7) Uani 1 1 d . . . . .
O7 O 0.2100(2) 0.28331(18) 0.52499(16) 0.0289(8) Uani 1 1 d . . . . .
O12 O 0.3418(2) 0.61816(18) 0.36533(15) 0.0285(7) Uani 1 1 d . . . . .
H12A H 0.3635 0.6585 0.3598 0.043 Uiso 1 1 d R . . . .
H12B H 0.3283 0.6146 0.4002 0.043 Uiso 1 1 d R . . . .
O3 O 0.5627(2) 0.43640(19) 0.72354(15) 0.0302(8) Uani 1 1 d . . . . .
O4 O 0.3247(2) 0.42287(19) 0.67204(15) 0.0293(8) Uani 1 1 d . . . . .
O11 O 0.2308(3) 0.3906(2) 0.29905(16) 0.0359(9) Uani 1 1 d . . . . .
O2 O 0.4418(2) 0.3318(2) 0.72091(16) 0.0334(8) Uani 1 1 d . . . . .
O22 O 0.0891(2) 0.37951(19) 0.49240(17) 0.0327(8) Uani 1 1 d . . . . .
O27 O 0.5706(2) 0.27085(19) 0.66613(16) 0.0322(8) Uani 1 1 d . . . . .
O24 O 0.3417(2) 0.22105(19) 0.47455(17) 0.0331(8) Uani 1 1 d . . . . .
O10 O 0.2517(3) 0.4982(2) 0.26767(17) 0.0392(9) Uani 1 1 d . . . . .
O28 O 0.4320(3) 0.1964(2) 0.68454(17) 0.0382(9) Uani 1 1 d . . . . .
O25 O 0.2955(3) 0.16913(19) 0.57240(18) 0.0375(9) Uani 1 1 d . . . . .
O26 O 0.4229(3) 0.4538(2) 0.77709(16) 0.0400(10) Uani 1 1 d . . . . .
N1 N 0.3436(3) 0.7010(2) 0.53879(19) 0.0268(9) Uani 1 1 d . . . . .
C22 C 0.1857(3) 0.3455(3) 0.6847(2) 0.0289(11) Uani 1 1 d . . . . .
C13 C 0.2981(4) 0.7237(3) 0.5793(3) 0.0365(12) Uani 1 1 d . . . . .
H13 H 0.2795 0.6913 0.6052 0.044 Uiso 1 1 calc R . . . .
C1 C 0.2126(4) 0.4424(3) 0.2635(2) 0.0363(13) Uani 1 1 d . . . . .
C23 C 0.2295(4) 0.3107(4) 0.7395(2) 0.0428(15) Uani 1 1 d . . . . .
H23A H 0.2596 0.2696 0.7292 0.064 Uiso 1 1 calc GR . . . .
H23B H 0.1860 0.2981 0.7640 0.064 Uiso 1 1 calc GR . . . .
H23C H 0.2708 0.3424 0.7605 0.064 Uiso 1 1 calc GR . . . .
C18 C 0.1310(3) 0.5523(3) 0.4134(3) 0.0375(13) Uani 1 1 d . . . . .
C9 C 0.4927(4) 0.6349(3) 0.7274(2) 0.0348(12) Uani 1 1 d . . . . .
C24 C 0.1398(4) 0.4111(3) 0.6998(3) 0.0455(15) Uani 1 1 d . . . . .
H24A H 0.1811 0.4415 0.7222 0.068 Uiso 1 1 calc GR . . . .
H24B H 0.0938 0.3994 0.7225 0.068 Uiso 1 1 calc GR . . . .
H24C H 0.1152 0.4342 0.6643 0.068 Uiso 1 1 calc GR . . . .
C17 C 0.3674(4) 0.7467(3) 0.5015(3) 0.0459(15) Uani 1 1 d . . . . .
H17 H 0.3983 0.7313 0.4718 0.055 Uiso 1 1 calc R . . . .
C19 C 0.1381(4) 0.6098(3) 0.3693(3) 0.0451(16) Uani 1 1 d . . . . .
H19C H 0.1653 0.5919 0.3372 0.068 Uiso 1 1 calc GR . . . .
H19D H 0.1729 0.6473 0.3878 0.068 Uiso 1 1 calc GR . . . .
H19E H 0.0805 0.6269 0.3550 0.068 Uiso 1 1 calc GR . . . .
C20 C 0.0801(4) 0.4922(4) 0.3823(3) 0.0501(17) Uani 1 1 d . . . . .
H20C H 0.0738 0.4555 0.4099 0.075 Uiso 1 1 calc GR . . . .
H20D H 0.1111 0.4748 0.3518 0.075 Uiso 1 1 calc GR . . . .
H20E H 0.0231 0.5082 0.3656 0.075 Uiso 1 1 calc GR . . . .
C14 C 0.2766(4) 0.7914(3) 0.5856(3) 0.0468(16) Uani 1 1 d . . . . .
H14 H 0.2448 0.8052 0.6153 0.056 Uiso 1 1 calc R . . . .
C25 C 0.1219(4) 0.2968(3) 0.6502(3) 0.0381(13) Uani 1 1 d . . . . .
H25A H 0.0944 0.3201 0.6156 0.057 Uiso 1 1 calc GR . . . .
H25B H 0.0779 0.2828 0.6739 0.057 Uiso 1 1 calc GR . . . .
H25C H 0.1525 0.2563 0.6391 0.057 Uiso 1 1 calc GR . . . .
C10 C 0.3988(4) 0.6366(3) 0.7396(3) 0.0459(15) Uani 1 1 d . . . . .
H10A H 0.3624 0.6564 0.7066 0.069 Uiso 1 1 calc GR . . . .
H10B H 0.3947 0.6645 0.7738 0.069 Uiso 1 1 calc GR . . . .
H10C H 0.3795 0.5899 0.7462 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.0866(4) 0.5773(4) 0.4622(3) 0.0549(19) Uani 1 1 d . . . . .
H21A H 0.1201 0.6145 0.4822 0.082 Uiso 1 1 calc GR . . . .
H21B H 0.0815 0.5396 0.4891 0.082 Uiso 1 1 calc GR . . . .
H21C H 0.0291 0.5940 0.4472 0.082 Uiso 1 1 calc GR . . . .
C11 C 0.5215(5) 0.7076(4) 0.7150(3) 0.056(2) Uani 1 1 d . . . . .
H11A H 0.5794 0.7062 0.7036 0.084 Uiso 1 1 calc GR . . . .
H11B H 0.5221 0.7357 0.7496 0.084 Uiso 1 1 calc GR . . . .
H11C H 0.4815 0.7275 0.6838 0.084 Uiso 1 1 calc GR . . . .
C12 C 0.5516(5) 0.6050(4) 0.7784(3) 0.061(2) Uani 1 1 d . . . . .
H12C H 0.5319 0.5589 0.7867 0.092 Uiso 1 1 calc GR . . . .
H12D H 0.5499 0.6342 0.8122 0.092 Uiso 1 1 calc GR . . . .
H12E H 0.6105 0.6027 0.7691 0.092 Uiso 1 1 calc GR . . . .
C15 C 0.3025(5) 0.8387(3) 0.5476(4) 0.063(2) Uani 1 1 d . . . . .
H15 H 0.2892 0.8858 0.5506 0.075 Uiso 1 1 calc R . . . .
C4 C 0.1519(5) 0.5182(4) 0.1416(3) 0.0563(19) Uani 1 1 d . . . . .
H4 H 0.2027 0.4972 0.1320 0.068 Uiso 1 1 calc R . . . .
C2 C 0.1461(5) 0.4273(4) 0.2143(3) 0.061(2) Uani 1 1 d . . . . .
H2A H 0.0987 0.4016 0.2284 0.074 Uiso 1 1 calc R . . . .
H2B H 0.1713 0.3977 0.1867 0.074 Uiso 1 1 calc R . . . .
C16 C 0.3482(6) 0.8154(3) 0.5048(4) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.3664 0.8466 0.4779 0.080 Uiso 1 1 calc R . . . .
C3 C 0.1102(5) 0.4897(4) 0.1839(3) 0.0536(18) Uani 1 1 d . . . . .
C5 C 0.1209(6) 0.5782(4) 0.1121(3) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.1511 0.5978 0.0837 0.080 Uiso 1 1 calc R . . . .
C8 C 0.0340(6) 0.5216(5) 0.1966(4) 0.075(3) Uani 1 1 d . . . . .
H8 H 0.0047 0.5032 0.2261 0.090 Uiso 1 1 calc R . . . .
C7 C 0.0009(7) 0.5793(6) 0.1669(4) 0.098(4) Uani 1 1 d . . . . .
H7 H -0.0517 0.5986 0.1751 0.117 Uiso 1 1 calc R . . . .
C6 C 0.0443(6) 0.6085(5) 0.1256(4) 0.078(3) Uani 1 1 d . . . . .
H6 H 0.0228 0.6489 0.1063 0.094 Uiso 1 1 calc R . . . .
N4 N 0.0518(4) 0.1872(3) 0.3957(2) 0.0538(15) Uani 1 1 d . . . . .
C30 C 0.1385(5) 0.2100(4) 0.3793(3) 0.0546(18) Uani 1 1 d . . . . .
H30A H 0.1391 0.2606 0.3778 0.066 Uiso 1 1 calc R . . . .
H30B H 0.1840 0.1957 0.4103 0.066 Uiso 1 1 calc R . . . .
C34 C -0.0224(5) 0.2172(4) 0.3557(3) 0.0509(17) Uani 1 1 d . . . . .
H34A H -0.0766 0.1992 0.3670 0.061 Uiso 1 1 calc R . . . .
H34B H -0.0183 0.2007 0.3163 0.061 Uiso 1 1 calc R . . . .
C36 C -0.1119(4) 0.3170(3) 0.3207(3) 0.0443(14) Uani 1 1 d . . . . .
H36A H -0.1596 0.2981 0.3395 0.053 Uiso 1 1 calc R . . . .
H36B H -0.1165 0.2973 0.2815 0.053 Uiso 1 1 calc R . . . .
C33 C 0.2762(5) 0.1814(4) 0.2579(3) 0.065(2) Uani 1 1 d . . . . .
H33A H 0.2390 0.1965 0.2234 0.097 Uiso 1 1 calc GR . . . .
H33B H 0.2735 0.1315 0.2610 0.097 Uiso 1 1 calc GR . . . .
H33C H 0.3356 0.1954 0.2554 0.097 Uiso 1 1 calc GR . . . .
C32 C 0.2465(5) 0.2135(4) 0.3102(3) 0.058(2) Uani 1 1 d . . . . .
H32A H 0.2395 0.2634 0.3039 0.069 Uiso 1 1 calc R . . . .
H32B H 0.2908 0.2064 0.3438 0.069 Uiso 1 1 calc R . . . .
C37 C -0.1223(5) 0.3942(4) 0.3159(3) 0.0581(19) Uani 1 1 d . . . . .
H37A H -0.0794 0.4129 0.2934 0.087 Uiso 1 1 calc GR . . . .
H37B H -0.1143 0.4145 0.3544 0.087 Uiso 1 1 calc GR . . . .
H37C H -0.1801 0.4051 0.2968 0.087 Uiso 1 1 calc GR . . . .
C35 C -0.0279(5) 0.2949(4) 0.3540(3) 0.0558(18) Uani 1 1 d . . . . .
H35A H -0.0234 0.3130 0.3937 0.067 Uiso 1 1 calc R . . . .
H35B H 0.0204 0.3136 0.3357 0.067 Uiso 1 1 calc R . . . .
C31 C 0.1613(5) 0.1830(4) 0.3229(3) 0.058(2) Uani 1 1 d . . . . .
H31A H 0.1152 0.1950 0.2915 0.070 Uiso 1 1 calc R . . . .
H31B H 0.1660 0.1326 0.3247 0.070 Uiso 1 1 calc R . . . .
C38 C 0.0476(5) 0.2109(4) 0.4568(3) 0.061(2) Uani 1 1 d . . . . .
H38A H 0.0938 0.1876 0.4824 0.073 Uiso 1 1 calc R . . . .
H38B H 0.0597 0.2606 0.4589 0.073 Uiso 1 1 calc R . . . .
C39 C -0.0364(6) 0.1983(4) 0.4796(3) 0.070(2) Uani 1 1 d . . . . .
H39A H -0.0515 0.1493 0.4758 0.084 Uiso 1 1 calc R . . . .
H39B H -0.0826 0.2250 0.4569 0.084 Uiso 1 1 calc R . . . .
C43 C 0.1115(6) 0.0702(4) 0.4300(4) 0.072(2) Uani 1 1 d . . . . .
H43A H 0.1021 0.0757 0.4706 0.086 Uiso 1 1 calc R . . . .
H43B H 0.1688 0.0892 0.4257 0.086 Uiso 1 1 calc R . . . .
C42 C 0.0432(6) 0.1090(3) 0.3918(3) 0.063(2) Uani 1 1 d . . . . .
H42A H -0.0138 0.0959 0.4020 0.075 Uiso 1 1 calc R . . . .
H42B H 0.0452 0.0950 0.3515 0.075 Uiso 1 1 calc R . . . .
C40 C -0.0289(7) 0.2195(5) 0.5430(4) 0.091(3) Uani 1 1 d D U . . .
H40A H -0.0059 0.2666 0.5474 0.109 Uiso 0.700(14) 1 calc R . P A 1
H40B H 0.0120 0.1887 0.5663 0.109 Uiso 0.700(14) 1 calc R . P A 1
H40C H -0.0844 0.2153 0.5584 0.109 Uiso 0.300(14) 1 calc R . P A 2
H40D H -0.0065 0.2666 0.5492 0.109 Uiso 0.300(14) 1 calc R . P A 2
C44 C 0.1090(7) -0.0063(5) 0.4141(5) 0.092(3) Uani 1 1 d D . . . .
H44A H 0.1173 -0.0120 0.3733 0.110 Uiso 0.597(18) 1 calc R . P B 1
H44B H 0.1557 -0.0310 0.4381 0.110 Uiso 0.597(18) 1 calc R . P B 1
H44 H 0.0703 -0.0234 0.3828 0.110 Uiso 0.403(18) 1 calc R . P B 2
C41A C -0.1247(9) 0.2161(6) 0.5676(5) 0.078(4) Uani 0.700(14) 1 d D U P A 1
H41A H -0.1665 0.2436 0.5427 0.117 Uiso 0.700(14) 1 calc GR . P A 1
H41B H -0.1190 0.2342 0.6068 0.117 Uiso 0.700(14) 1 calc GR . P A 1
H41C H -0.1443 0.1686 0.5675 0.117 Uiso 0.700(14) 1 calc DGR . P A 1
C44A C 0.0254(13) -0.0344(9) 0.4236(9) 0.117(9) Uani 0.597(18) 1 d D . P B 1
H44C H 0.0126 -0.0209 0.4618 0.175 Uiso 0.597(18) 1 calc GR . P B 1
H44D H 0.0271 -0.0844 0.4212 0.175 Uiso 0.597(18) 1 calc GR . P B 1
H44E H -0.0194 -0.0168 0.3943 0.175 Uiso 0.597(18) 1 calc GR . P B 1
C44B C 0.1671(18) -0.0504(14) 0.4484(14) 0.122(13) Uani 0.403(18) 1 d D . P B 2
H44F H 0.1866 -0.0864 0.4242 0.184 Uiso 0.403(18) 1 calc GR . P B 2
H44G H 0.1379 -0.0711 0.4786 0.184 Uiso 0.403(18) 1 calc DGR . P B 2
H44H H 0.2167 -0.0239 0.4660 0.184 Uiso 0.403(18) 1 calc GR . P B 2
C41B C 0.0435(17) 0.1600(13) 0.5717(9) 0.081(7) Uani 0.300(14) 1 d D U P A 2
H41D H 0.0285 0.1153 0.5543 0.121 Uiso 0.300(14) 1 calc GR . P A 2
H41E H 0.0425 0.1573 0.6133 0.121 Uiso 0.300(14) 1 calc GR . P A 2
H41F H 0.1012 0.1731 0.5641 0.121 Uiso 0.300(14) 1 calc GR . P A 2
N1_1 N 0.3524(9) -0.0026(5) 0.5189(5) 0.101(4) Uani 0.75 1 d D . P . .
C1_1 C 0.4040(7) 0.0334(4) 0.5370(4) 0.061(3) Uani 0.75 1 d D . P . .
C2_1 C 0.4685(6) 0.0810(4) 0.5588(4) 0.050(2) Uani 0.75 1 d D . P . .
H2A_1 H 0.4542 0.1007 0.5947 0.075 Uiso 0.75 1 calc GR . P . .
H2B_1 H 0.4718 0.1176 0.5305 0.075 Uiso 0.75 1 calc GR . P . .
H2C_1 H 0.5241 0.0577 0.5660 0.075 Uiso 0.75 1 calc GR . P . .
N1_2 N 0.3217(18) 0.4299(10) 0.8842(16) 0.090(10) Uani 0.56(5) 1 d D U P C 1
C1_2 C 0.287(2) 0.4794(11) 0.8666(13) 0.066(6) Uani 0.56(5) 1 d D U P C 1
C2_2 C 0.2407(18) 0.5389(9) 0.8435(13) 0.068(6) Uani 0.56(5) 1 d D U P C 1
H2A_2 H 0.2667 0.5556 0.8104 0.102 Uiso 0.56(5) 1 d R . P C 1
H2B_2 H 0.1804 0.5269 0.8313 0.102 Uiso 0.56(5) 1 d R . P C 1
H2C_2 H 0.2438 0.5747 0.8729 0.102 Uiso 0.56(5) 1 d R . P C 1
N2_2 N 0.353(2) 0.460(2) 0.9175(17) 0.104(12) Uani 0.44(5) 1 d . U P C 2
C1A_2 C 0.310(2) 0.4915(17) 0.8863(16) 0.059(8) Uani 0.44(5) 1 d . U P C 2
C1B_2 C 0.256(3) 0.5361(19) 0.8481(16) 0.106(16) Uani 0.44(5) 1 d . U P C 2
H1BA_2 H 0.2809 0.5411 0.8121 0.159 Uiso 0.44(5) 1 d R . P C 2
H1BB_2 H 0.1984 0.5167 0.8401 0.159 Uiso 0.44(5) 1 d R . P C 2
H1BC_2 H 0.2532 0.5811 0.8662 0.159 Uiso 0.44(5) 1 d R . P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.806(3) . ?
Mo1 O15 1.724(3) . ?
Mo1 O6 1.806(3) . ?
Mo1 O29 1.743(3) . ?
Mo5 O21 2.098(4) . ?
Mo5 O13 2.025(3) . ?
Mo5 O6 2.319(3) . ?
Mo5 O8 1.749(3) . ?
Mo5 O7 1.872(3) . ?
Mo5 O22 1.684(4) . ?
Mo3 O1 2.317(3) . ?
Mo3 O17 2.030(4) . ?
Mo3 O3 1.748(4) . ?
Mo3 O4 2.092(4) . ?
Mo3 O2 1.887(4) . ?
Mo3 O26 1.689(4) . ?
Mo4 O6 2.368(3) . ?
Mo4 O23 1.914(4) . ?
Mo4 O5 2.329(4) . ?
Mo4 O7 1.926(4) . ?
Mo4 O24 1.715(4) . ?
Mo4 O25 1.692(4) . ?
Mo2 O1 2.368(3) . ?
Mo2 O23 1.920(4) . ?
Mo2 O5 2.341(3) . ?
Mo2 O2 1.934(4) . ?
Mo2 O27 1.715(4) . ?
Mo2 O28 1.693(4) . ?
Co3 O16 2.051(4) . ?
Co3 O14 2.047(4) . ?
Co3 O19 2.145(3) . ?
Co3 O15 2.173(3) . ?
Co3 O29 2.071(3) 3_666 ?
Co3 N1 2.133(4) . ?
Co2 O18 2.001(4) 3_666 ?
Co2 O9 2.195(3) . ?
Co2 O12 1.973(4) . ?
Co2 O3 2.048(4) 3_666 ?
Co2 O10 1.989(4) . ?
Co1 O18 2.185(3) 3_666 ?
Co1 O9 1.995(3) . ?
Co1 O20 1.986(4) . ?
Co1 O8 2.049(3) . ?
Co1 O11 1.991(4) . ?
P2 O9 1.530(3) . ?
P2 O14 1.518(4) . ?
P2 O13 1.552(3) . ?
P2 C18 1.824(6) . ?
P3 O18 1.537(4) . ?
P3 O16 1.510(4) . ?
P3 O17 1.544(4) . ?
P3 C9 1.835(5) . ?
P1 O21 1.526(4) . ?
P1 O5 1.549(4) . ?
P1 O4 1.526(4) . ?
P1 C22 1.819(5) . ?
O18 Co2 2.001(4) 3_666 ?
O18 Co1 2.186(3) 3_666 ?
O19 H19A 0.8784 . ?
O19 H19B 0.8781 . ?
O20 H20A 0.8785 . ?
O20 H20B 0.8668 . ?
O29 Co3 2.071(3) 3_666 ?
O12 H12A 0.8766 . ?
O12 H12B 0.8752 . ?
O3 Co2 2.048(4) 3_666 ?
O11 C1 1.320(7) . ?
O10 C1 1.250(7) . ?
N1 C13 1.340(7) . ?
N1 C17 1.337(7) . ?
C22 C23 1.536(7) . ?
C22 C24 1.535(8) . ?
C22 C25 1.535(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(8) . ?
C1 C2 1.480(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C18 C19 1.544(8) . ?
C18 C20 1.549(9) . ?
C18 C21 1.498(9) . ?
C9 C10 1.538(8) . ?
C9 C11 1.532(9) . ?
C9 C12 1.529(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.382(9) . ?
C19 H19C 0.9800 . ?
C19 H19D 0.9800 . ?
C19 H19E 0.9800 . ?
C20 H20C 0.9800 . ?
C20 H20D 0.9800 . ?
C20 H20E 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.384(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.386(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.379(10) . ?
C4 C5 1.415(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.487(10) . ?
C16 H16 0.9500 . ?
C3 C8 1.415(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(12) . ?
C8 H8 0.9500 . ?
C8 C7 1.389(13) . ?
C7 H7 0.9500 . ?
C7 C6 1.382(14) . ?
C6 H6 0.9500 . ?
N4 C30 1.529(10) . ?
N4 C34 1.514(9) . ?
N4 C38 1.518(9) . ?
N4 C42 1.536(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.511(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.521(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.523(10) . ?
C36 C35 1.505(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.506(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.529(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.506(12) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.535(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.508(11) . ?
C43 C44 1.543(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 C41A 1.680(15) . ?
C40 C41B 1.703(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44 0.9500 . ?
C44 C44A 1.466(19) . ?
C44 C44B 1.424(19) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C44A H44C 0.9800 . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C44B H44G 0.9800 . ?
C44B H44H 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
N1_1 C1_1 1.114(12) . ?
C1_1 C2_1 1.421(12) . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
N1_2 C1_2 1.162(16) . ?
C1_2 C2_2 1.437(17) . ?
C2_2 H2A_2 0.9801 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9802 . ?
N2_2 C1A_2 1.12(3) . ?
C1A_2 C1B_2 1.44(3) . ?
C1B_2 H1BA_2 0.9801 . ?
C1B_2 H1BB_2 0.9798 . ?
C1B_2 H1BC_2 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mo1 O6 110.75(15) . . ?
O15 Mo1 O1 109.06(15) . . ?
O15 Mo1 O6 108.77(15) . . ?
O15 Mo1 O29 109.41(15) . . ?
O29 Mo1 O1 109.48(15) . . ?
O29 Mo1 O6 109.35(15) . . ?
O21 Mo5 O6 77.18(12) . . ?
O13 Mo5 O21 78.53(13) . . ?
O13 Mo5 O6 83.48(12) . . ?
O8 Mo5 O21 159.33(15) . . ?
O8 Mo5 O13 90.31(15) . . ?
O8 Mo5 O6 84.37(14) . . ?
O8 Mo5 O7 99.73(16) . . ?
O7 Mo5 O21 84.83(15) . . ?
O7 Mo5 O13 155.88(15) . . ?
O7 Mo5 O6 75.83(13) . . ?
O22 Mo5 O21 96.13(16) . . ?
O22 Mo5 O13 99.93(16) . . ?
O22 Mo5 O6 171.83(16) . . ?
O22 Mo5 O8 102.95(18) . . ?
O22 Mo5 O7 99.10(16) . . ?
O17 Mo3 O1 82.12(12) . . ?
O17 Mo3 O4 77.99(14) . . ?
O3 Mo3 O1 85.75(14) . . ?
O3 Mo3 O17 89.86(15) . . ?
O3 Mo3 O4 159.87(15) . . ?
O3 Mo3 O2 100.03(17) . . ?
O4 Mo3 O1 76.80(12) . . ?
O2 Mo3 O1 75.64(14) . . ?
O2 Mo3 O17 154.80(15) . . ?
O2 Mo3 O4 85.44(16) . . ?
O26 Mo3 O1 171.08(17) . . ?
O26 Mo3 O17 99.23(18) . . ?
O26 Mo3 O3 103.03(19) . . ?
O26 Mo3 O4 94.80(17) . . ?
O26 Mo3 O2 100.98(19) . . ?
O23 Mo4 O6 79.39(13) . . ?
O23 Mo4 O5 73.18(14) . . ?
O23 Mo4 O7 146.62(15) . . ?
O5 Mo4 O6 75.02(12) . . ?
O7 Mo4 O6 73.70(13) . . ?
O7 Mo4 O5 80.99(14) . . ?
O24 Mo4 O6 88.41(15) . . ?
O24 Mo4 O23 98.52(17) . . ?
O24 Mo4 O5 162.48(15) . . ?
O24 Mo4 O7 100.08(17) . . ?
O25 Mo4 O6 166.23(16) . . ?
O25 Mo4 O23 102.38(17) . . ?
O25 Mo4 O5 92.30(17) . . ?
O25 Mo4 O7 99.38(17) . . ?
O25 Mo4 O24 104.69(19) . . ?
O23 Mo2 O1 79.92(13) . . ?
O23 Mo2 O5 72.78(13) . . ?
O23 Mo2 O2 146.65(15) . . ?
O5 Mo2 O1 74.61(11) . . ?
O2 Mo2 O1 73.59(13) . . ?
O2 Mo2 O5 80.84(14) . . ?
O27 Mo2 O1 87.86(14) . . ?
O27 Mo2 O23 98.68(16) . . ?
O27 Mo2 O5 161.48(14) . . ?
O27 Mo2 O2 100.16(18) . . ?
O28 Mo2 O1 166.77(16) . . ?
O28 Mo2 O23 101.63(18) . . ?
O28 Mo2 O5 93.19(16) . . ?
O28 Mo2 O2 99.82(18) . . ?
O28 Mo2 O27 104.76(18) . . ?
O16 Co3 O19 89.82(14) . . ?
O16 Co3 O15 93.34(13) . . ?
O16 Co3 O29 89.76(14) . 3_666 ?
O16 Co3 N1 84.72(15) . . ?
O14 Co3 O16 172.34(14) . . ?
O14 Co3 O19 90.81(14) . . ?
O14 Co3 O15 94.31(13) . . ?
O14 Co3 O29 90.71(14) . 3_666 ?
O14 Co3 N1 87.64(15) . . ?
O19 Co3 O15 83.18(12) . . ?
O29 Co3 O19 171.72(13) 3_666 . ?
O29 Co3 O15 88.59(12) 3_666 . ?
O29 Co3 N1 89.04(15) 3_666 . ?
N1 Co3 O19 99.15(15) . . ?
N1 Co3 O15 176.95(14) . . ?
O18 Co2 O9 80.67(13) 3_666 . ?
O18 Co2 O3 90.88(14) 3_666 3_666 ?
O12 Co2 O18 138.01(15) . 3_666 ?
O12 Co2 O9 85.00(14) . . ?
O12 Co2 O3 93.40(15) . 3_666 ?
O12 Co2 O10 121.14(16) . . ?
O3 Co2 O9 165.15(14) 3_666 . ?
O10 Co2 O18 98.28(16) . 3_666 ?
O10 Co2 O9 90.22(16) . . ?
O10 Co2 O3 103.14(16) . 3_666 ?
O9 Co1 O18 81.04(13) . 3_666 ?
O9 Co1 O8 89.88(13) . . ?
O20 Co1 O18 85.88(14) . 3_666 ?
O20 Co1 O9 138.46(15) . . ?
O20 Co1 O8 94.23(14) . . ?
O20 Co1 O11 122.69(16) . . ?
O8 Co1 O18 166.17(14) . 3_666 ?
O11 Co1 O18 91.61(15) . 3_666 ?
O11 Co1 O9 97.05(16) . . ?
O11 Co1 O8 99.89(15) . . ?
O9 P2 O13 111.42(19) . . ?
O9 P2 C18 109.3(2) . . ?
O14 P2 O9 110.16(19) . . ?
O14 P2 O13 109.19(19) . . ?
O14 P2 C18 109.8(3) . . ?
O13 P2 C18 106.8(2) . . ?
O18 P3 O17 111.1(2) . . ?
O18 P3 C9 109.3(2) . . ?
O16 P3 O18 110.57(19) . . ?
O16 P3 O17 109.7(2) . . ?
O16 P3 C9 108.7(2) . . ?
O17 P3 C9 107.3(2) . . ?
O21 P1 O5 111.8(2) . . ?
O21 P1 O4 108.6(2) . . ?
O21 P1 C22 107.8(2) . . ?
O5 P1 C22 108.8(2) . . ?
O4 P1 O5 112.1(2) . . ?
O4 P1 C22 107.5(2) . . ?
Co2 O18 Co1 93.44(13) 3_666 3_666 ?
P3 O18 Co2 132.4(2) . 3_666 ?
P3 O18 Co1 133.2(2) . 3_666 ?
P3 O16 Co3 133.1(2) . . ?
Co1 O9 Co2 93.33(13) . . ?
P2 O9 Co2 132.5(2) . . ?
P2 O9 Co1 134.1(2) . . ?
P1 O21 Mo5 136.5(2) . . ?
P2 O14 Co3 132.1(2) . . ?
Co3 O19 H19A 98.4 . . ?
Co3 O19 H19B 114.9 . . ?
H19A O19 H19B 110.0 . . ?
Mo1 O1 Mo3 142.20(18) . . ?
Mo1 O1 Mo2 120.43(17) . . ?
Mo3 O1 Mo2 90.10(11) . . ?
Mo1 O15 Co3 167.62(18) . . ?
P2 O13 Mo5 135.6(2) . . ?
Co1 O20 H20A 118.7 . . ?
Co1 O20 H20B 114.3 . . ?
H20A O20 H20B 112.0 . . ?
Mo1 O6 Mo5 141.66(18) . . ?
Mo1 O6 Mo4 120.91(16) . . ?
Mo5 O6 Mo4 89.53(11) . . ?
Mo1 O29 Co3 149.62(19) . 3_666 ?
Mo5 O8 Co1 136.26(19) . . ?
Mo4 O23 Mo2 118.13(18) . . ?
P3 O17 Mo3 137.0(2) . . ?
Mo4 O5 Mo2 89.54(12) . . ?
P1 O5 Mo4 130.8(2) . . ?
P1 O5 Mo2 130.8(2) . . ?
Mo5 O7 Mo4 120.63(17) . . ?
Co2 O12 H12A 132.7 . . ?
Co2 O12 H12B 113.8 . . ?
H12A O12 H12B 110.9 . . ?
Mo3 O3 Co2 135.25(19) . 3_666 ?
P1 O4 Mo3 136.4(2) . . ?
C1 O11 Co1 127.6(3) . . ?
Mo3 O2 Mo2 120.39(18) . . ?
C1 O10 Co2 130.0(4) . . ?
C13 N1 Co3 119.2(4) . . ?
C17 N1 Co3 123.0(4) . . ?
C17 N1 C13 117.7(5) . . ?
C23 C22 P1 109.1(4) . . ?
C24 C22 P1 108.2(4) . . ?
C24 C22 C23 110.4(5) . . ?
C25 C22 P1 108.0(4) . . ?
C25 C22 C23 110.9(5) . . ?
C25 C22 C24 110.3(5) . . ?
N1 C13 H13 118.2 . . ?
N1 C13 C14 123.7(6) . . ?
C14 C13 H13 118.2 . . ?
O11 C1 C2 114.3(5) . . ?
O10 C1 O11 123.8(5) . . ?
O10 C1 C2 121.6(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C18 P2 109.2(4) . . ?
C19 C18 C20 108.4(5) . . ?
C20 C18 P2 109.8(4) . . ?
C21 C18 P2 108.4(4) . . ?
C21 C18 C19 110.9(5) . . ?
C21 C18 C20 110.2(5) . . ?
C10 C9 P3 107.6(4) . . ?
C11 C9 P3 109.8(4) . . ?
C11 C9 C10 109.3(5) . . ?
C12 C9 P3 109.3(4) . . ?
C12 C9 C10 110.9(5) . . ?
C12 C9 C11 109.9(6) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N1 C17 H17 119.0 . . ?
N1 C17 C16 122.1(6) . . ?
C16 C17 H17 119.0 . . ?
C18 C19 H19C 109.5 . . ?
C18 C19 H19D 109.5 . . ?
C18 C19 H19E 109.5 . . ?
H19C C19 H19D 109.5 . . ?
H19C C19 H19E 109.5 . . ?
H19D C19 H19E 109.5 . . ?
C18 C20 H20C 109.5 . . ?
C18 C20 H20D 109.5 . . ?
C18 C20 H20E 109.5 . . ?
H20C C20 H20D 109.5 . . ?
H20C C20 H20E 109.5 . . ?
H20D C20 H20E 109.5 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.5(6) . . ?
C15 C14 H14 120.8 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12C 109.5 . . ?
C9 C12 H12D 109.5 . . ?
C9 C12 H12E 109.5 . . ?
H12C C12 H12D 109.5 . . ?
H12C C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.1(6) . . ?
C16 C15 H15 120.9 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(8) . . ?
C5 C4 H4 119.3 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C1 C2 C3 113.2(6) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C4 C3 C2 119.5(8) . . ?
C4 C3 C8 117.9(7) . . ?
C8 C3 C2 122.6(7) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(8) . . ?
C6 C5 H5 120.4 . . ?
C3 C8 H8 119.2 . . ?
C7 C8 C3 121.5(8) . . ?
C7 C8 H8 119.2 . . ?
C8 C7 H7 119.9 . . ?
C6 C7 C8 120.2(9) . . ?
C6 C7 H7 119.9 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.7(9) . . ?
C7 C6 H6 120.2 . . ?
C30 N4 C42 110.5(6) . . ?
C34 N4 C30 111.6(6) . . ?
C34 N4 C38 110.0(6) . . ?
C34 N4 C42 107.2(5) . . ?
C38 N4 C30 107.5(5) . . ?
C38 N4 C42 110.2(6) . . ?
N4 C30 H30A 108.3 . . ?
N4 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 N4 116.1(5) . . ?
C31 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
N4 C34 H34A 108.3 . . ?
N4 C34 H34B 108.3 . . ?
N4 C34 C35 116.1(5) . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C35 C36 C37 113.7(6) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C33 C32 C31 111.7(6) . . ?
H32A C32 H32B 107.9 . . ?
C31 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 C34 110.1(6) . . ?
C36 C35 H35A 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.2 . . ?
C30 C31 C32 110.4(5) . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C32 C31 H31A 109.6 . . ?
C32 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
N4 C38 H38A 108.3 . . ?
N4 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C39 C38 N4 115.9(6) . . ?
C39 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
C38 C39 C40 110.0(7) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H43A C43 H43B 108.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 C44 110.6(7) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
N4 C42 H42A 108.6 . . ?
N4 C42 H42B 108.6 . . ?
C43 C42 N4 114.6(6) . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C39 C40 H40C 111.9 . . ?
C39 C40 H40D 111.9 . . ?
C39 C40 C41A 111.4(8) . . ?
C39 C40 C41B 99.2(10) . . ?
H40A C40 H40B 108.0 . . ?
H40C C40 H40D 109.6 . . ?
C41A C40 H40A 109.4 . . ?
C41A C40 H40B 109.4 . . ?
C41B C40 H40C 111.9 . . ?
C41B C40 H40D 111.9 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
C43 C44 H44 121.4 . . ?
H44A C44 H44B 108.3 . . ?
C44A C44 C43 108.8(11) . . ?
C44A C44 H44A 109.9 . . ?
C44A C44 H44B 109.9 . . ?
C44B C44 C43 117.1(16) . . ?
C44B C44 H44 121.4 . . ?
C40 C41A H41A 109.5 . . ?
C40 C41A H41B 109.5 . . ?
C40 C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C44 C44A H44C 109.5 . . ?
C44 C44A H44D 109.5 . . ?
C44 C44A H44E 109.5 . . ?
H44C C44A H44D 109.5 . . ?
H44C C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C44 C44B H44F 109.5 . . ?
C44 C44B H44G 109.5 . . ?
C44 C44B H44H 109.5 . . ?
H44F C44B H44G 109.5 . . ?
H44F C44B H44H 109.5 . . ?
H44G C44B H44H 109.5 . . ?
C40 C41B H41D 109.5 . . ?
C40 C41B H41E 109.5 . . ?
C40 C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
N1_1 C1_1 C2_1 178.0(13) . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
N1_2 C1_2 C2_2 178(3) . . ?
C1_2 C2_2 H2A_2 109.2 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.7 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.4 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
N2_2 C1A_2 C1B_2 176(4) . . ?
C1A_2 C1B_2 H1BA_2 109.4 . . ?
C1A_2 C1B_2 H1BB_2 109.6 . . ?
C1A_2 C1B_2 H1BC_2 109.4 . . ?
H1BA_2 C1B_2 H1BB_2 109.5 . . ?
H1BA_2 C1B_2 H1BC_2 109.5 . . ?
H1BB_2 C1B_2 H1BC_2 109.5 . . ?

_olex2_submission_original_sample_id PhenAc
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tcd59
_database_code_depnum_ccdc_archive 'CCDC 1876742'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C38 H82 Co6 Mo10 N2 O58 P6, 2(C16 H36 N), 3(C2 H3 N)'
_chemical_formula_sum            'C76 H163 Co6 Mo10 N7 O58 P6'
_chemical_formula_weight         3601.92

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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9997(4)
_cell_length_b                   25.6304(7)
_cell_length_c                   17.4332(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.0101(11)
_cell_angle_gamma                90
_cell_volume                     6665.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9219
_cell_measurement_theta_min      2.331
_cell_measurement_theta_max      34.420

_exptl_crystal_description       chunk
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             3608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.786
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   'SADABS-2012/1 (Bruker, 2012)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            274655
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.418
_diffrn_reflns_theta_max         34.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             28146
_reflns_number_gt                21517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;


_computing_data_collection       'Bruker APEX2, (Bruker 2012)'
_computing_cell_refinement       'Bruker SAINT, (Bruker 2012)'
_computing_data_reduction        'Bruker SAINT, (Bruker 2012)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL v. 2008/4, (Bruker 2008)'
_computing_publication_material  'Bruker APEX2, (Bruker 2012)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+3.7105P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         28146
_refine_ls_number_parameters     779
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1 C 0.7342(3) 0.77543(14) 0.5304(2) 0.0715(11) Uani 1 1 d . . . . .
H1A H 0.7734 0.7777 0.4882 0.086 Uiso 1 1 calc R U . . .
H1B H 0.7490 0.7425 0.5586 0.086 Uiso 1 1 calc R U . . .
C2 C 0.6380(3) 0.77265(17) 0.4952(3) 0.0982(18) Uani 1 1 d . . . . .
H2A H 0.5981 0.7739 0.5369 0.118 Uiso 1 1 calc R U . . .
H2B H 0.6248 0.8036 0.4620 0.118 Uiso 1 1 calc R U . . .
C3 C 0.6173(3) 0.72429(15) 0.4478(2) 0.0783(13) Uani 1 1 d . . . . .
H3A H 0.6338 0.6935 0.4806 0.094 Uiso 1 1 calc R U . . .
H3B H 0.6557 0.7241 0.4050 0.094 Uiso 1 1 calc R U . . .
C4 C 0.5213(4) 0.71852(18) 0.4144(3) 0.0998(18) Uani 1 1 d . . . . .
H4A H 0.5124 0.6839 0.3911 0.150 Uiso 1 1 calc R U . . .
H4B H 0.5070 0.7453 0.3749 0.150 Uiso 1 1 calc R U . . .
H4C H 0.4819 0.7226 0.4554 0.150 Uiso 1 1 calc R U . . .
C5A C 0.6988(6) 0.8180(4) 0.6529(4) 0.0323(5) Uani 0.5 1 d D . P A 1
H5AA H 0.6357 0.8187 0.6295 0.039 Uiso 0.5 1 calc R U P A 1
H5AB H 0.7088 0.8512 0.6818 0.039 Uiso 0.5 1 calc R U P A 1
C6A C 0.7045(4) 0.77397(19) 0.7144(3) 0.0323(5) Uani 0.5 1 d . . P A 1
H6AA H 0.6441 0.7690 0.7314 0.039 Uiso 0.5 1 calc R U P A 1
H6AB H 0.7209 0.7411 0.6895 0.039 Uiso 0.5 1 calc R U P A 1
C7A C 0.7702(4) 0.7829(2) 0.7852(3) 0.0323(5) Uani 0.5 1 d . . P A 1
H7AA H 0.7606 0.8179 0.8070 0.039 Uiso 0.5 1 calc R U P A 1
H7AB H 0.8324 0.7812 0.7711 0.039 Uiso 0.5 1 calc R U P A 1
C8A C 0.7552(4) 0.73966(18) 0.8461(3) 0.0323(5) Uani 0.5 1 d . . P A 1
H8AA H 0.7987 0.7442 0.8916 0.049 Uiso 0.5 1 calc R U P A 1
H8AB H 0.7632 0.7052 0.8236 0.049 Uiso 0.5 1 calc R U P A 1
H8AC H 0.6943 0.7426 0.8613 0.049 Uiso 0.5 1 calc R U P A 1
C5B C 0.6995(12) 0.8182(7) 0.6523(9) 0.0879(16) Uani 0.5 1 d D . P A 2
H5BA H 0.6365 0.8278 0.6359 0.105 Uiso 0.5 1 calc R U P A 2
H5BB H 0.7234 0.8408 0.6956 0.105 Uiso 0.5 1 calc R U P A 2
C6B C 0.7087(7) 0.7592(4) 0.6739(6) 0.0879(16) Uani 0.5 1 d . . P A 2
H6BA H 0.6682 0.7374 0.6386 0.105 Uiso 0.5 1 calc R U P A 2
H6BB H 0.7711 0.7469 0.6728 0.105 Uiso 0.5 1 calc R U P A 2
C7B C 0.6814(7) 0.7583(3) 0.7548(6) 0.0879(16) Uani 0.5 1 d . . P A 2
H7BA H 0.6317 0.7834 0.7583 0.105 Uiso 0.5 1 calc R U P A 2
H7BB H 0.6590 0.7231 0.7659 0.105 Uiso 0.5 1 calc R U P A 2
C8B C 0.7550(7) 0.7716(4) 0.8121(6) 0.0879(16) Uani 0.5 1 d . . P A 2
H8BA H 0.7574 0.7465 0.8547 0.132 Uiso 0.5 1 calc R U P A 2
H8BB H 0.7458 0.8068 0.8319 0.132 Uiso 0.5 1 calc R U P A 2
H8BC H 0.8115 0.7705 0.7885 0.132 Uiso 0.5 1 calc R U P A 2
C9 C 0.8558(2) 0.81801(12) 0.61548(19) 0.0541(8) Uani 1 1 d . . . . .
H9A H 0.8661 0.7860 0.6470 0.065 Uiso 1 1 calc R U . . .
H9B H 0.8911 0.8149 0.5708 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8895(2) 0.86378(12) 0.66281(19) 0.0496(8) Uani 1 1 d . . . . .
H10A H 0.8482 0.8708 0.7023 0.060 Uiso 1 1 calc R U . . .
H10B H 0.8898 0.8949 0.6292 0.060 Uiso 1 1 calc R U . . .
C11 C 0.9834(2) 0.85504(13) 0.7025(2) 0.0560(9) Uani 1 1 d . . . . .
H11A H 1.0256 0.8496 0.6632 0.067 Uiso 1 1 calc R U . . .
H11B H 0.9841 0.8233 0.7349 0.067 Uiso 1 1 calc R U . . .
C12 C 1.0133(2) 0.90136(15) 0.7522(3) 0.0724(12) Uani 1 1 d . . . . .
H12A H 1.0744 0.8954 0.7764 0.109 Uiso 1 1 calc R U . . .
H12B H 0.9727 0.9059 0.7923 0.109 Uiso 1 1 calc R U . . .
H12C H 1.0121 0.9328 0.7201 0.109 Uiso 1 1 calc R U . . .
C13 C 0.7344(2) 0.87308(12) 0.54648(17) 0.0498(8) Uani 1 1 d . . . . .
H13A H 0.7490 0.9014 0.5843 0.060 Uiso 1 1 calc R U . . .
H13B H 0.6690 0.8745 0.5308 0.060 Uiso 1 1 calc R U . . .
C14 C 0.7834(3) 0.88333(15) 0.47592(19) 0.0610(10) Uani 1 1 d . . . . .
H14A H 0.7559 0.8625 0.4318 0.073 Uiso 1 1 calc R U . . .
H14B H 0.8469 0.8726 0.4866 0.073 Uiso 1 1 calc R U . . .
C15 C 0.7784(3) 0.94141(17) 0.4555(2) 0.0708(12) Uani 1 1 d . . . . .
H15A H 0.7149 0.9525 0.4488 0.085 Uiso 1 1 calc R U . . .
H15B H 0.8093 0.9618 0.4987 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8213(3) 0.9533(2) 0.3819(2) 0.0900(16) Uani 1 1 d . . . . .
H16A H 0.8266 0.9911 0.3759 0.135 Uiso 1 1 calc R U . . .
H16B H 0.7838 0.9390 0.3374 0.135 Uiso 1 1 calc R U . . .
H16C H 0.8810 0.9374 0.3850 0.135 Uiso 1 1 calc R U . . .
C17 C 0.69070(13) 0.13143(8) 1.24851(11) 0.0207(4) Uani 1 1 d . . . . .
C18 C 0.74286(16) 0.09504(9) 1.30771(13) 0.0308(5) Uani 1 1 d . . . . .
H18A H 0.7826 0.1159 1.3439 0.046 Uiso 1 1 calc R U . . .
H18B H 0.7786 0.0704 1.2807 0.046 Uiso 1 1 calc R U . . .
H18C H 0.7005 0.0757 1.3361 0.046 Uiso 1 1 calc R U . . .
C19 C 0.63391(15) 0.17005(9) 1.29012(13) 0.0284(5) Uani 1 1 d . . . . .
H19A H 0.6735 0.1939 1.3217 0.043 Uiso 1 1 calc R U . . .
H19B H 0.5965 0.1508 1.3233 0.043 Uiso 1 1 calc R U . . .
H19C H 0.5955 0.1901 1.2519 0.043 Uiso 1 1 calc R U . . .
C20 C 0.75621(14) 0.16227(8) 1.20402(13) 0.0252(4) Uani 1 1 d . . . . .
H20A H 0.7998 0.1803 1.2406 0.038 Uiso 1 1 calc R U . . .
H20B H 0.7229 0.1880 1.1707 0.038 Uiso 1 1 calc R U . . .
H20C H 0.7877 0.1383 1.1724 0.038 Uiso 1 1 calc R U . . .
C21 C 0.5389(2) 0.30447(11) 1.1461(2) 0.0598(10) Uani 1 1 d . . . . .
H21A H 0.5979 0.3076 1.1757 0.090 Uiso 1 1 calc R U . . .
H21B H 0.4920 0.3112 1.1800 0.090 Uiso 1 1 calc R U . . .
H21C H 0.5339 0.3299 1.1039 0.090 Uiso 1 1 calc R U . . .
C22 C 0.52778(17) 0.25029(8) 1.11327(15) 0.0315(5) Uani 1 1 d . . . . .
C23 C 0.32685(14) 0.20045(7) 0.89391(12) 0.0207(4) Uani 1 1 d . . . . .
C24 C 0.25389(16) 0.20600(9) 0.94891(15) 0.0343(5) Uani 1 1 d . . . . .
H24A H 0.2161 0.2362 0.9336 0.051 Uiso 1 1 calc R U . . .
H24B H 0.2820 0.2109 1.0017 0.051 Uiso 1 1 calc R U . . .
H24C H 0.2169 0.1744 0.9465 0.051 Uiso 1 1 calc R U . . .
C25 C 0.28253(18) 0.19182(10) 0.81134(14) 0.0348(5) Uani 1 1 d . . . . .
H25A H 0.2395 0.2199 0.7975 0.052 Uiso 1 1 calc R U . . .
H25B H 0.2512 0.1582 0.8084 0.052 Uiso 1 1 calc R U . . .
H25C H 0.3286 0.1918 0.7754 0.052 Uiso 1 1 calc R U . . .
C26 C 0.38430(16) 0.24978(8) 0.89818(15) 0.0311(5) Uani 1 1 d . . . . .
H26A H 0.3459 0.2802 0.8860 0.047 Uiso 1 1 calc R U . . .
H26B H 0.4288 0.2473 0.8610 0.047 Uiso 1 1 calc R U . . .
H26C H 0.4151 0.2535 0.9503 0.047 Uiso 1 1 calc R U . . .
C27 C 0.57937(17) 0.08012(9) 0.59288(12) 0.0283(5) Uani 1 1 d . . . . .
C28 C 0.4815(2) 0.08928(12) 0.56056(14) 0.0430(7) Uani 1 1 d . . . . .
H28A H 0.4793 0.1006 0.5067 0.065 Uiso 1 1 calc R U . . .
H28B H 0.4552 0.1163 0.5910 0.065 Uiso 1 1 calc R U . . .
H28C H 0.4476 0.0568 0.5633 0.065 Uiso 1 1 calc R U . . .
C29 C 0.62070(18) 0.03598(10) 0.54868(13) 0.0345(5) Uani 1 1 d . . . . .
H29A H 0.6207 0.0459 0.4944 0.052 Uiso 1 1 calc R U . . .
H29B H 0.5854 0.0041 0.5523 0.052 Uiso 1 1 calc R U . . .
H29C H 0.6824 0.0298 0.5712 0.052 Uiso 1 1 calc R U . . .
C30 C 0.6340(2) 0.13054(11) 0.58844(17) 0.0501(8) Uani 1 1 d . . . . .
H30A H 0.6356 0.1404 0.5343 0.075 Uiso 1 1 calc R U . . .
H30B H 0.6952 0.1248 0.6124 0.075 Uiso 1 1 calc R U . . .
H30C H 0.6059 0.1585 0.6157 0.075 Uiso 1 1 calc R U . . .
N2A N 0.1914(3) 0.0280(4) 0.8952(5) 0.0302(8) Uani 0.3 1 d G . P B 1
C31A C 0.1572(3) 0.0409(3) 0.9608(4) 0.0302(8) Uani 0.3 1 d G . P B 1
H31A H 0.1929 0.0356 1.0085 0.036 Uiso 0.3 1 calc R U P B 1
C32A C 0.0717(3) 0.0616(2) 0.9619(3) 0.0302(8) Uani 0.3 1 d G . P B 1
H32A H 0.0498 0.0705 1.0094 0.036 Uiso 0.3 1 calc R U P B 1
C33A C 0.0188(3) 0.0692(2) 0.8926(3) 0.0302(8) Uani 0.3 1 d G . P B 1
H33A H -0.0398 0.0833 0.8917 0.036 Uiso 0.3 1 calc R U P B 1
C34A C 0.0535(4) 0.0557(2) 0.8244(3) 0.0302(8) Uani 0.3 1 d G . P B 1
H34A H 0.0188 0.0602 0.7760 0.036 Uiso 0.3 1 calc R U P B 1
C35A C 0.1396(4) 0.0355(3) 0.8283(4) 0.0302(8) Uani 0.3 1 d G . P B 1
H35A H 0.1632 0.0266 0.7816 0.036 Uiso 0.3 1 calc R U P B 1
N2B N 0.1946(2) 0.0251(3) 0.8954(4) 0.0367(7) Uani 0.4 1 d G . P B 2
C31B C 0.1567(3) 0.0306(3) 0.9614(3) 0.0367(7) Uani 0.4 1 d G . P B 2
H31B H 0.1945 0.0313 1.0087 0.044 Uiso 0.4 1 calc R U P B 2
C32B C 0.0647(3) 0.0354(2) 0.9634(2) 0.0367(7) Uani 0.4 1 d G . P B 2
H32B H 0.0402 0.0395 1.0112 0.044 Uiso 0.4 1 calc R U P B 2
C33B C 0.0090(2) 0.0340(2) 0.8946(2) 0.0367(7) Uani 0.4 1 d G . P B 2
H33B H -0.0541 0.0371 0.8944 0.044 Uiso 0.4 1 calc R U P B 2
C34B C 0.0476(3) 0.0279(2) 0.8260(2) 0.0367(7) Uani 0.4 1 d G . P B 2
H34B H 0.0112 0.0266 0.7780 0.044 Uiso 0.4 1 calc R U P B 2
C35B C 0.1400(3) 0.0238(3) 0.8290(3) 0.0367(7) Uani 0.4 1 d G . P B 2
H35B H 0.1661 0.0199 0.7820 0.044 Uiso 0.4 1 calc R U P B 2
N2C N 0.1987(3) 0.0229(3) 0.8871(4) 0.0449(10) Uani 0.3 1 d G . P B 3
C31C C 0.1512(3) -0.0072(3) 0.9311(4) 0.0449(10) Uani 0.3 1 d G . P B 3
H31C H 0.1822 -0.0261 0.9725 0.054 Uiso 0.3 1 calc R U P B 3
C32C C 0.0584(3) -0.0117(3) 0.9187(4) 0.0449(10) Uani 0.3 1 d G . P B 3
H32C H 0.0268 -0.0331 0.9512 0.054 Uiso 0.3 1 calc R U P B 3
C33C C 0.0125(3) 0.0156(3) 0.8580(4) 0.0449(10) Uani 0.3 1 d G . P B 3
H33C H -0.0508 0.0132 0.8482 0.054 Uiso 0.3 1 calc R U P B 3
C34C C 0.0612(4) 0.0466(3) 0.8119(4) 0.0449(10) Uani 0.3 1 d G . P B 3
H34C H 0.0318 0.0656 0.7698 0.054 Uiso 0.3 1 calc R U P B 3
C35C C 0.1536(4) 0.0492(3) 0.8286(4) 0.0449(10) Uani 0.3 1 d G . P B 3
H35C H 0.1865 0.0706 0.7972 0.054 Uiso 0.3 1 calc R U P B 3
N1 N 0.75660(18) 0.82108(10) 0.58582(15) 0.0518(7) Uani 1 1 d D . . . .
O1 O 0.31534(9) 0.12094(6) 1.07960(8) 0.0213(3) Uani 1 1 d . . . . .
H1C H 0.2841 0.1023 1.1074 0.032 Uiso 1 1 d . U . . .
H1D H 0.3101 0.1109 1.0326 0.032 Uiso 1 1 d . U . . .
O2 O 0.46147(11) 0.22401(6) 1.13080(10) 0.0303(3) Uani 1 1 d . . . . .
O3 O 0.58665(11) 0.23480(6) 1.07153(9) 0.0266(3) Uani 1 1 d . . . . .
O4 O 0.56198(9) 0.12556(5) 1.12472(8) 0.0174(2) Uani 1 1 d . . . . .
O5 O 0.45646(9) 0.15446(5) 0.99542(8) 0.0174(3) Uani 1 1 d . . . . .
O6 O 0.70275(9) 0.12755(5) 1.02830(8) 0.0205(3) Uani 1 1 d . . . . .
H6C H 0.7064 0.0999 1.0559 0.031 Uiso 1 1 d . U . . .
H6D H 0.7332 0.1244 0.9899 0.031 Uiso 1 1 d . U . . .
O7 O 0.59687(9) 0.18870(5) 0.90753(8) 0.0187(3) Uani 1 1 d . . . . .
O8 O 0.52647(11) 0.21171(6) 0.76268(9) 0.0258(3) Uani 1 1 d . . . . .
O9 O 0.45263(9) 0.13293(5) 0.85267(8) 0.0163(2) Uani 1 1 d . . . . .
O10 O 0.53131(9) 0.10348(5) 0.73444(8) 0.0192(3) Uani 1 1 d . . . . .
O11 O 0.68164(10) 0.15522(5) 0.78254(8) 0.0210(3) Uani 1 1 d . . . . .
O12 O 0.62699(8) 0.08499(5) 0.87520(7) 0.0153(2) Uani 1 1 d . . . . .
O13 O 0.65742(8) 0.00273(5) 0.98824(7) 0.0152(2) Uani 1 1 d . . . . .
O14 O 0.48403(8) 0.01760(5) 0.91097(7) 0.0148(2) Uani 1 1 d . . . . .
O15 O 0.35607(9) 0.04391(5) 0.78254(8) 0.0199(3) Uani 1 1 d . . . . .
H15C H 0.3851 0.0218 0.7581 0.030 Uiso 1 1 d . U . . .
H15D H 0.3883 0.0714 0.7883 0.030 Uiso 1 1 d . U . . .
O16 O 0.32138(9) -0.05544(5) 0.86174(8) 0.0171(2) Uani 1 1 d . . . . .
O17 O 0.33556(8) 0.09730(5) 0.93109(8) 0.0167(2) Uani 1 1 d . . . . .
O18 O 0.80410(9) 0.12864(6) 0.90773(9) 0.0250(3) Uani 1 1 d . . . . .
O19 O 0.84639(10) 0.11042(6) 0.76316(10) 0.0284(3) Uani 1 1 d . . . . .
O20 O 0.67767(9) 0.05341(5) 0.72884(8) 0.0184(3) Uani 1 1 d . . . . .
O21 O 0.77915(9) 0.02936(5) 0.84967(8) 0.0201(3) Uani 1 1 d . . . . .
O22 O 0.83821(10) -0.00958(6) 0.71298(9) 0.0270(3) Uani 1 1 d . . . . .
O23 O 0.79063(9) -0.07645(6) 0.82164(9) 0.0227(3) Uani 1 1 d . . . . .
O24 O 0.62060(8) -0.02637(5) 0.82750(7) 0.0148(2) Uani 1 1 d . . . . .
O25 O 0.66896(9) -0.05280(5) 0.69364(8) 0.0202(3) Uani 1 1 d . . . . .
O26 O 0.57439(9) -0.12506(5) 0.77158(8) 0.0185(3) Uani 1 1 d . . . . .
O27 O 0.52551(9) 0.01054(5) 0.69503(8) 0.0195(3) Uani 1 1 d . . . . .
O28 O 0.50697(10) -0.09006(6) 0.63119(8) 0.0246(3) Uani 1 1 d . . . . .
O29 O 0.43903(9) -0.05691(5) 0.76998(8) 0.0168(2) Uani 1 1 d . . . . .
P1 P 0.61979(3) 0.09065(2) 1.18167(3) 0.01503(8) Uani 1 1 d . . . . .
P2 P 0.39604(3) 0.14349(2) 0.92038(3) 0.01408(8) Uani 1 1 d . . . . .
P3 P 0.57943(3) 0.06097(2) 0.69293(3) 0.01708(9) Uani 1 1 d . . . . .
Mo1 Mo 0.56764(2) 0.16077(2) 0.81660(2) 0.01639(3) Uani 1 1 d . . . . .
Mo2 Mo 0.59697(2) 0.01963(2) 0.90109(2) 0.01139(3) Uani 1 1 d . . . . .
Mo3 Mo 0.76368(2) 0.10137(2) 0.82107(2) 0.01915(4) Uani 1 1 d . . . . .
Mo4 Mo 0.75572(2) -0.02177(2) 0.76990(2) 0.01803(3) Uani 1 1 d . . . . .
Mo5 Mo 0.55270(2) -0.06802(2) 0.71788(2) 0.01569(3) Uani 1 1 d . . . . .
Co1 Co 0.43483(2) 0.14861(2) 1.11734(2) 0.01799(5) Uani 1 1 d . . . . .
Co2 Co 0.58769(2) 0.16614(2) 1.01891(2) 0.01674(5) Uani 1 1 d . . . . .
Co3 Co 0.33733(2) 0.02050(2) 0.89774(2) 0.01307(5) Uani 1 1 d . . . . .
C36A C 1.0534(6) 0.9288(4) 0.4781(6) 0.054(2) Uani 0.5 1 d . U P C 1
C37A C 1.1194(11) 0.9249(6) 0.4167(11) 0.102(6) Uani 0.5 1 d . U P C 1
H37A H 1.0907 0.9065 0.3714 0.153 Uiso 0.5 1 calc R U P C 1
H37B H 1.1728 0.9055 0.4378 0.153 Uiso 0.5 1 calc R U P C 1
H37C H 1.1368 0.9600 0.4019 0.153 Uiso 0.5 1 calc R U P C 1
N3A N 1.0132(6) 0.9239(4) 0.5278(5) 0.085(2) Uani 0.5 1 d . U P C 1
C36B C 1.0723(8) 0.9043(5) 0.4739(7) 0.069(3) Uani 0.5 1 d . U P D 2
C37B C 1.0928(10) 0.9487(5) 0.4134(9) 0.076(4) Uani 0.5 1 d . U P D 2
H37D H 1.1576 0.9550 0.4170 0.115 Uiso 0.5 1 calc R U P D 2
H37E H 1.0620 0.9810 0.4251 0.115 Uiso 0.5 1 calc R U P D 2
H37F H 1.0715 0.9372 0.3610 0.115 Uiso 0.5 1 calc R U P D 2
N3B N 1.0356(8) 0.8859(5) 0.5193(5) 0.106(3) Uani 0.5 1 d . . P D 2
C38 C 0.4864(7) 0.7157(6) 0.6201(7) 0.094(3) Uani 0.5 1 d . U P E 1
C39 C 0.4823(7) 0.6663(6) 0.6168(9) 0.143(5) Uani 0.5 1 d . U P E 1
H39A H 0.5419 0.6516 0.6319 0.214 Uiso 0.5 1 calc R U P E 1
H39B H 0.4616 0.6555 0.5641 0.214 Uiso 0.5 1 calc R U P E 1
H39C H 0.4403 0.6536 0.6521 0.214 Uiso 0.5 1 calc R U P E 1
N4 N 0.4884(9) 0.7598(7) 0.6052(10) 0.188(6) Uani 0.5 1 d . U P E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.510(6) . ?
C1 N1 1.532(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.503(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.504(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5A N1 1.529(5) . ?
C5A C6A 1.553(10) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.514(7) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8A 1.568(7) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C5B N1 1.513(7) . ?
C5B C6B 1.56(2) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.509(13) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8B 1.451(14) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9 C10 1.492(5) . ?
C9 N1 1.525(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.519(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.509(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N1 1.520(3) . ?
C13 C14 1.521(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.531(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.525(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.533(3) . ?
C17 C19 1.537(3) . ?
C17 C18 1.542(3) . ?
C17 P1 1.8227(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.504(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O2 1.265(3) . ?
C22 O3 1.265(3) . ?
C23 C26 1.528(3) . ?
C23 C24 1.535(3) . ?
C23 C25 1.537(3) . ?
C23 P2 1.8223(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.534(4) . ?
C27 C29 1.536(3) . ?
C27 C30 1.536(4) . ?
C27 P3 1.812(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N2A C31A 1.3433 . ?
N2A C35A 1.3457 . ?
N2A Co3 2.193(5) . ?
C31A C32A 1.3907 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3882 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3902 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3865 . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
N2B C31B 1.3435 . ?
N2B C35B 1.3457 . ?
N2B Co3 2.140(3) . ?
C31B C32B 1.3907 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3881 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3905 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3864 . ?
C34B H34B 0.9500 . ?
C35B H35B 0.9500 . ?
N2C C31C 1.3433 . ?
N2C C35C 1.3457 . ?
N2C Co3 2.069(4) . ?
C31C C32C 1.3907 . ?
C31C H31C 0.9500 . ?
C32C C33C 1.3881 . ?
C32C H32C 0.9500 . ?
C33C C34C 1.3903 . ?
C33C H33C 0.9500 . ?
C34C C35C 1.3864 . ?
C34C H34C 0.9500 . ?
C35C H35C 0.9500 . ?
O1 Co1 1.9753(14) . ?
O1 H1C 0.8537 . ?
O1 H1D 0.8543 . ?
O2 Co1 1.9824(16) . ?
O3 Co2 1.9853(15) . ?
O4 P1 1.5356(14) . ?
O4 Co1 1.9878(13) . ?
O4 Co2 2.1868(13) . ?
O5 P2 1.5373(14) . ?
O5 Co2 1.9908(13) . ?
O5 Co1 2.1885(13) . ?
O6 Co2 1.9810(14) . ?
O6 H6C 0.8552 . ?
O6 H6D 0.8531 . ?
O7 Mo1 1.7527(14) . ?
O7 Co2 2.0443(14) . ?
O8 Mo1 1.6876(14) . ?
O9 P2 1.5482(14) . ?
O9 Mo1 2.0268(13) . ?
O10 P3 1.5300(14) . ?
O10 Mo1 2.0837(14) . ?
O11 Mo1 1.8734(14) . ?
O11 Mo3 1.9229(15) . ?
O12 Mo2 1.8043(12) . ?
O12 Mo1 2.3279(13) . ?
O12 Mo3 2.3823(12) . ?
O13 Mo2 1.7405(13) . ?
O13 Co3 2.0686(13) 3_657 ?
O14 Mo2 1.7214(12) . ?
O14 Co3 2.1896(12) . ?
O15 Co3 2.1425(14) . ?
O15 H15C 0.8550 . ?
O15 H15D 0.8547 . ?
O16 P1 1.5184(14) 3_657 ?
O16 Co3 2.0513(13) . ?
O17 P2 1.5149(13) . ?
O17 Co3 2.0536(13) . ?
O18 Mo3 1.7165(15) . ?
O19 Mo3 1.6954(14) . ?
O20 P3 1.5516(14) . ?
O20 Mo3 2.3078(14) . ?
O20 Mo4 2.3281(14) . ?
O21 Mo4 1.9164(14) . ?
O21 Mo3 1.9195(14) . ?
O22 Mo4 1.6943(14) . ?
O23 Mo4 1.7187(15) . ?
O24 Mo2 1.8047(13) . ?
O24 Mo5 2.3284(13) . ?
O24 Mo4 2.3571(12) . ?
O25 Mo5 1.8779(14) . ?
O25 Mo4 1.9317(14) . ?
O26 Mo5 1.7481(14) . ?
O26 Co1 2.0467(14) 3_657 ?
O27 P3 1.5272(14) . ?
O27 Mo5 2.0846(14) . ?
O28 Mo5 1.6903(14) . ?
O29 P1 1.5468(14) 3_657 ?
O29 Mo5 2.0340(13) . ?
P1 O16 1.5184(14) 3_657 ?
P1 O29 1.5467(14) 3_657 ?
Co1 O26 2.0468(14) 3_657 ?
Co3 O13 2.0686(13) 3_657 ?
C36A N3A 1.113(12) . ?
C36A C37A 1.535(18) . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C36B N3B 1.116(13) . ?
C36B C37B 1.602(17) . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
C38 N4 1.161(18) . ?
C38 C39 1.269(16) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 115.4(2) . . ?
C2 C1 H1A 108.4 . . ?
N1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
N1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C1 113.3(3) . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C2 C3 C4 115.3(3) . . ?
C2 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
C4 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5A C6A 124.8(7) . . ?
N1 C5A H5AA 106.1 . . ?
C6A C5A H5AA 106.1 . . ?
N1 C5A H5AB 106.1 . . ?
C6A C5A H5AB 106.1 . . ?
H5AA C5A H5AB 106.3 . . ?
C7A C6A C5A 115.9(6) . . ?
C7A C6A H6AA 108.3 . . ?
C5A C6A H6AA 108.3 . . ?
C7A C6A H6AB 108.3 . . ?
C5A C6A H6AB 108.3 . . ?
H6AA C6A H6AB 107.4 . . ?
C6A C7A C8A 108.5(5) . . ?
C6A C7A H7AA 110.0 . . ?
C8A C7A H7AA 110.0 . . ?
C6A C7A H7AB 110.0 . . ?
C8A C7A H7AB 110.0 . . ?
H7AA C7A H7AB 108.4 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N1 C5B C6B 101.0(9) . . ?
N1 C5B H5BA 111.6 . . ?
C6B C5B H5BA 111.6 . . ?
N1 C5B H5BB 111.6 . . ?
C6B C5B H5BB 111.6 . . ?
H5BA C5B H5BB 109.4 . . ?
C7B C6B C5B 102.4(8) . . ?
C7B C6B H6BA 111.3 . . ?
C5B C6B H6BA 111.3 . . ?
C7B C6B H6BB 111.3 . . ?
C5B C6B H6BB 111.3 . . ?
H6BA C6B H6BB 109.2 . . ?
C8B C7B C6B 112.3(9) . . ?
C8B C7B H7BA 109.2 . . ?
C6B C7B H7BA 109.2 . . ?
C8B C7B H7BB 109.2 . . ?
C6B C7B H7BB 109.2 . . ?
H7BA C7B H7BB 107.9 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C10 C9 N1 114.2(2) . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
N1 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 112.4(2) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 110.5(2) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 114.5(2) . . ?
N1 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N1 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 C15 109.8(3) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C16 C15 C14 112.0(3) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C19 108.85(17) . . ?
C20 C17 C18 110.07(17) . . ?
C19 C17 C18 109.95(18) . . ?
C20 C17 P1 109.52(14) . . ?
C19 C17 P1 110.85(14) . . ?
C18 C17 P1 107.58(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 O3 125.8(2) . . ?
O2 C22 C21 117.3(2) . . ?
O3 C22 C21 116.9(2) . . ?
C26 C23 C24 109.16(18) . . ?
C26 C23 C25 110.55(19) . . ?
C24 C23 C25 109.36(19) . . ?
C26 C23 P2 110.32(14) . . ?
C24 C23 P2 109.90(14) . . ?
C25 C23 P2 107.52(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 110.5(2) . . ?
C28 C27 C30 110.3(2) . . ?
C29 C27 C30 110.4(2) . . ?
C28 C27 P3 107.41(16) . . ?
C29 C27 P3 108.91(15) . . ?
C30 C27 P3 109.26(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31A N2A C35A 117.7 . . ?
C31A N2A Co3 118.3(4) . . ?
C35A N2A Co3 121.0(4) . . ?
N2A C31A C32A 122.7 . . ?
N2A C31A H31A 118.6 . . ?
C32A C31A H31A 118.6 . . ?
C33A C32A C31A 119.0 . . ?
C33A C32A H32A 120.5 . . ?
C31A C32A H32A 120.5 . . ?
C32A C33A C34A 118.7 . . ?
C32A C33A H33A 120.7 . . ?
C34A C33A H33A 120.7 . . ?
C35A C34A C33A 118.7 . . ?
C35A C34A H34A 120.6 . . ?
C33A C34A H34A 120.6 . . ?
N2A C35A C34A 123.2 . . ?
N2A C35A H35A 118.4 . . ?
C34A C35A H35A 118.4 . . ?
C31B N2B C35B 117.7 . . ?
C31B N2B Co3 120.1(3) . . ?
C35B N2B Co3 122.2(3) . . ?
N2B C31B C32B 122.7 . . ?
N2B C31B H31B 118.6 . . ?
C32B C31B H31B 118.6 . . ?
C33B C32B C31B 119.0 . . ?
C33B C32B H32B 120.5 . . ?
C31B C32B H32B 120.5 . . ?
C32B C33B C34B 118.7 . . ?
C32B C33B H33B 120.7 . . ?
C34B C33B H33B 120.7 . . ?
C35B C34B C33B 118.7 . . ?
C35B C34B H34B 120.7 . . ?
C33B C34B H34B 120.7 . . ?
N2B C35B C34B 123.2 . . ?
N2B C35B H35B 118.4 . . ?
C34B C35B H35B 118.4 . . ?
C31C N2C C35C 117.7 . . ?
C31C N2C Co3 121.4(3) . . ?
C35C N2C Co3 120.3(3) . . ?
N2C C31C C32C 122.7 . . ?
N2C C31C H31C 118.6 . . ?
C32C C31C H31C 118.6 . . ?
C33C C32C C31C 119.0 . . ?
C33C C32C H32C 120.5 . . ?
C31C C32C H32C 120.5 . . ?
C32C C33C C34C 118.7 . . ?
C32C C33C H33C 120.7 . . ?
C34C C33C H33C 120.7 . . ?
C35C C34C C33C 118.7 . . ?
C35C C34C H34C 120.7 . . ?
C33C C34C H34C 120.7 . . ?
N2C C35C C34C 123.2 . . ?
N2C C35C H35C 118.4 . . ?
C34C C35C H35C 118.4 . . ?
C5B N1 C13 105.9(7) . . ?
C13 N1 C5A 105.9(4) . . ?
C5B N1 C9 110.4(8) . . ?
C13 N1 C9 111.0(3) . . ?
C5A N1 C9 110.4(4) . . ?
C5B N1 C1 109.9(8) . . ?
C13 N1 C1 111.2(3) . . ?
C5A N1 C1 109.8(5) . . ?
C9 N1 C1 108.4(2) . . ?
Co1 O1 H1C 122.9 . . ?
Co1 O1 H1D 114.6 . . ?
H1C O1 H1D 112.1 . . ?
C22 O2 Co1 130.11(15) . . ?
C22 O3 Co2 125.70(14) . . ?
P1 O4 Co1 133.47(8) . . ?
P1 O4 Co2 133.24(8) . . ?
Co1 O4 Co2 93.26(5) . . ?
P2 O5 Co2 133.21(8) . . ?
P2 O5 Co1 132.83(8) . . ?
Co2 O5 Co1 93.12(5) . . ?
Co2 O6 H6C 117.7 . . ?
Co2 O6 H6D 121.0 . . ?
H6C O6 H6D 110.8 . . ?
Mo1 O7 Co2 135.09(7) . . ?
P2 O9 Mo1 136.66(8) . . ?
P3 O10 Mo1 136.43(8) . . ?
Mo1 O11 Mo3 121.05(7) . . ?
Mo2 O12 Mo1 142.24(7) . . ?
Mo2 O12 Mo3 120.69(6) . . ?
Mo1 O12 Mo3 89.12(4) . . ?
Mo2 O13 Co3 150.96(7) . 3_657 ?
Mo2 O14 Co3 167.71(8) . . ?
Co3 O15 H15C 113.9 . . ?
Co3 O15 H15D 104.4 . . ?
H15C O15 H15D 107.1 . . ?
P1 O16 Co3 131.39(8) 3_657 . ?
P2 O17 Co3 133.52(8) . . ?
P3 O20 Mo3 130.74(8) . . ?
P3 O20 Mo4 130.78(8) . . ?
Mo3 O20 Mo4 90.01(5) . . ?
Mo4 O21 Mo3 117.45(7) . . ?
Mo2 O24 Mo5 141.39(7) . . ?
Mo2 O24 Mo4 120.78(6) . . ?
Mo5 O24 Mo4 89.71(4) . . ?
Mo5 O25 Mo4 120.34(7) . . ?
Mo5 O26 Co1 136.56(7) . 3_657 ?
P3 O27 Mo5 136.77(9) . . ?
P1 O29 Mo5 135.86(8) 3_657 . ?
O16 P1 O4 110.02(8) 3_657 . ?
O16 P1 O29 109.50(7) 3_657 3_657 ?
O4 P1 O29 111.25(7) . 3_657 ?
O16 P1 C17 109.19(8) 3_657 . ?
O4 P1 C17 109.35(9) . . ?
O29 P1 C17 107.47(9) 3_657 . ?
O17 P2 O5 110.20(8) . . ?
O17 P2 O9 109.91(7) . . ?
O5 P2 O9 111.06(7) . . ?
O17 P2 C23 108.95(8) . . ?
O5 P2 C23 109.77(9) . . ?
O9 P2 C23 106.87(8) . . ?
O27 P3 O10 108.30(8) . . ?
O27 P3 O20 111.56(8) . . ?
O10 P3 O20 111.92(8) . . ?
O27 P3 C27 107.78(10) . . ?
O10 P3 C27 108.04(9) . . ?
O20 P3 C27 109.08(10) . . ?
O8 Mo1 O7 103.31(7) . . ?
O8 Mo1 O11 100.09(7) . . ?
O7 Mo1 O11 99.64(6) . . ?
O8 Mo1 O9 99.88(7) . . ?
O7 Mo1 O9 90.21(6) . . ?
O11 Mo1 O9 155.01(6) . . ?
O8 Mo1 O10 96.21(7) . . ?
O7 Mo1 O10 158.78(6) . . ?
O11 Mo1 O10 84.85(6) . . ?
O9 Mo1 O10 78.19(5) . . ?
O8 Mo1 O12 172.23(6) . . ?
O7 Mo1 O12 84.02(6) . . ?
O11 Mo1 O12 75.87(5) . . ?
O9 Mo1 O12 82.46(5) . . ?
O10 Mo1 O12 76.94(5) . . ?
O14 Mo2 O13 109.47(6) . . ?
O14 Mo2 O12 109.09(6) . . ?
O13 Mo2 O12 109.19(6) . . ?
O14 Mo2 O24 108.66(6) . . ?
O13 Mo2 O24 109.56(6) . . ?
O12 Mo2 O24 110.85(6) . . ?
O19 Mo3 O18 104.79(7) . . ?
O19 Mo3 O21 102.13(7) . . ?
O18 Mo3 O21 98.10(7) . . ?
O19 Mo3 O11 100.09(7) . . ?
O18 Mo3 O11 99.75(7) . . ?
O21 Mo3 O11 146.77(6) . . ?
O19 Mo3 O20 92.78(6) . . ?
O18 Mo3 O20 161.84(6) . . ?
O21 Mo3 O20 73.29(5) . . ?
O11 Mo3 O20 81.27(6) . . ?
O19 Mo3 O12 166.84(7) . . ?
O18 Mo3 O12 87.85(6) . . ?
O21 Mo3 O12 79.24(5) . . ?
O11 Mo3 O12 73.68(5) . . ?
O20 Mo3 O12 74.96(5) . . ?
O22 Mo4 O23 104.88(7) . . ?
O22 Mo4 O21 102.08(7) . . ?
O23 Mo4 O21 98.86(7) . . ?
O22 Mo4 O25 98.83(7) . . ?
O23 Mo4 O25 99.89(7) . . ?
O21 Mo4 O25 147.16(6) . . ?
O22 Mo4 O20 92.40(6) . . ?
O23 Mo4 O20 162.20(6) . . ?
O21 Mo4 O20 72.86(5) . . ?
O25 Mo4 O20 81.27(5) . . ?
O22 Mo4 O24 166.41(6) . . ?
O23 Mo4 O24 87.93(6) . . ?
O21 Mo4 O24 79.96(5) . . ?
O25 Mo4 O24 74.05(5) . . ?
O20 Mo4 O24 75.24(4) . . ?
O28 Mo5 O26 103.57(7) . . ?
O28 Mo5 O25 99.65(7) . . ?
O26 Mo5 O25 99.74(6) . . ?
O28 Mo5 O29 99.52(6) . . ?
O26 Mo5 O29 89.75(6) . . ?
O25 Mo5 O29 155.92(6) . . ?
O28 Mo5 O27 95.68(7) . . ?
O26 Mo5 O27 158.73(6) . . ?
O25 Mo5 O27 85.64(6) . . ?
O29 Mo5 O27 78.09(5) . . ?
O28 Mo5 O24 171.43(6) . . ?
O26 Mo5 O24 84.43(5) . . ?
O25 Mo5 O24 75.69(5) . . ?
O29 Mo5 O24 83.36(5) . . ?
O27 Mo5 O24 76.94(5) . . ?
O1 Co1 O2 123.65(7) . . ?
O1 Co1 O4 138.23(6) . . ?
O2 Co1 O4 95.85(6) . . ?
O1 Co1 O26 93.46(6) . 3_657 ?
O2 Co1 O26 102.02(6) . 3_657 ?
O4 Co1 O26 90.60(6) . 3_657 ?
O1 Co1 O5 85.57(5) . . ?
O2 Co1 O5 89.98(6) . . ?
O4 Co1 O5 81.05(5) . . ?
O26 Co1 O5 166.08(5) 3_657 . ?
O3 Co2 O6 116.96(6) . . ?
O3 Co2 O5 99.95(6) . . ?
O6 Co2 O5 140.90(6) . . ?
O3 Co2 O7 101.11(6) . . ?
O6 Co2 O7 94.30(6) . . ?
O5 Co2 O7 90.61(5) . . ?
O3 Co2 O4 91.21(6) . . ?
O6 Co2 O4 85.52(5) . . ?
O5 Co2 O4 81.03(5) . . ?
O7 Co2 O4 166.18(5) . . ?
O16 Co3 O17 172.57(5) . . ?
O16 Co3 O13 90.72(5) . 3_657 ?
O17 Co3 O13 90.23(5) . 3_657 ?
O16 Co3 N2C 85.2(2) . . ?
O17 Co3 N2C 87.4(2) . . ?
O13 Co3 N2C 91.8(2) 3_657 . ?
O16 Co3 N2B 87.8(2) . . ?
O17 Co3 N2B 84.9(2) . . ?
O13 Co3 N2B 88.37(18) 3_657 . ?
O16 Co3 O15 90.08(5) . . ?
O17 Co3 O15 90.22(5) . . ?
O13 Co3 O15 170.33(5) 3_657 . ?
N2C Co3 O15 97.9(2) . . ?
N2B Co3 O15 101.29(18) . . ?
O16 Co3 O14 94.80(5) . . ?
O17 Co3 O14 92.60(5) . . ?
O13 Co3 O14 87.27(5) 3_657 . ?
N2C Co3 O14 179.0(2) . . ?
N2B Co3 O14 174.94(17) . . ?
O15 Co3 O14 83.06(5) . . ?
O16 Co3 N2A 89.6(2) . . ?
O17 Co3 N2A 83.1(2) . . ?
O13 Co3 N2A 89.0(2) 3_657 . ?
O15 Co3 N2A 100.7(2) . . ?
O14 Co3 N2A 174.3(2) . . ?
N3A C36A C37A 167.5(13) . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
N3B C36B C37B 155.7(14) . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
N4 C38 C39 164.6(17) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

_refine_diff_density_max         2.034
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.132

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lmr009a
_database_code_depnum_ccdc_archive 'CCDC 1876741'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2018-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C92 H130 Co6 Mo10 N2 O58 P6, 6(C2 N), 2(C16 N)'
_chemical_formula_sum            'C136 H130 Co6 Mo10 N10 O58 P6'
_chemical_formula_weight         4331.29
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.9115(8)
_cell_length_b                   17.8098(9)
_cell_length_c                   18.2776(9)
_cell_angle_alpha                65.2690(10)
_cell_angle_beta                 64.0720(10)
_cell_angle_gamma                84.8630(10)
_cell_volume                     4467.4(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.37
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.349
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0594 before and 0.0499 after correction. The Ratio of minimum to maximum transmission is 0.9217. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            152064
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.545
_diffrn_reflns_theta_min         1.348
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17788
_reflns_number_total             24963
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         2.954
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         24963
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.023
_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)+(0.0980P)²+30.1640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1969
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{H1AA, H0CB}
2. Others
 Fixed Sof: C0AA(0.5) C1AA(0.5) N0AA(0.5) C1CA(0.5) N3(0.5) C2AA(0.5)
 Fixed Uiso: H22A(0.05) H22B(0.05) H23A(0.041) H23B(0.041) H24A(0.043)
 H24B(0.043) H25(0.057) H26(0.057) H27(0.065) H28A(0.06) H28B(0.06) H29A(0.068)
 H29B(0.068) H30A(0.068) H30B(0.068) H31(0.067) H32(0.103) H33(0.107)
 H34(0.096) H35(0.07) H9AA(0.093) H9AB(0.093) H6AA(0.054) H6AB(0.054)
 H4AA(0.049) H0CA(0.041) H0CB(0.041) H8AA(0.046) H7AA(0.054) H3CA(0.042)
 H3CB(0.042) H3AA(0.041) H3AB(0.041) H0BA(0.057) H0BB(0.057) H9AC(0.058)
 H9AD(0.058) H6AC(0.06) H6AD(0.06) H4AB(0.061) H8AB(0.048) H7AB(0.05)
 H2AA(0.046) H2AB(0.046) H3AC(0.052) H3AD(0.052) H1AA(0.048) H1AB(0.048)
 H0BC(0.046) H0BD(0.046) H3A(0.038) H3B(0.038) H4A(0.045) H4B(0.045) H5A(0.049)
 H5B(0.049) H7A(0.048) H7B(0.048) H8A(0.052) H8B(0.052) H10(0.063) H14A(0.053)
 H14B(0.053) H19(0.074) H5BA(0.049) H0DA(0.057) H8CA(0.057) H8CB(0.057)
 H9CA(0.063) H7CA(0.058) H7CB(0.058) H6(0.062) H6CA(0.07) H6CB(0.07)
 H1DA(0.062) H1DB(0.062) H9A(0.072) H9B(0.072) H5CA(0.082) H5CB(0.082)
 Fixed X: H22A(-0.178) H22B(-0.1164) H23A(-0.1114) H23B(-0.0088) H24A(0.087)
 H24B(0.0459) H25(0.0597) H26(-0.0982) H27(-0.2035) H28A(0.0447) H28B(-0.0229)
 H29A(-0.0863) H29B(-0.0587) H30A(-0.2193) H30B(-0.1845) H31(0.181) H32(0.2626)
 H33(0.3791) H34(0.416) H35(0.3277) H9AA(0.3869) H9AB(0.3195) H6AA(0.3832)
 H6AB(0.308) H4AA(0.2538) H0CA(0.3414) H0CB(0.4134) H8AA(0.4459) H7AA(0.4663)
 H3CA(0.2039) H3CB(0.206) H3AA(0.3155) H3AB(0.3989) H0BA(0.519) H0BB(0.5111)
 H9AC(0.4762) H9AD(0.4432) H6AC(0.2462) H6AD(0.3362) H4AB(0.3386) H8AB(0.3218)
 H7AB(0.5235) H2AA(0.2203) H2AB(0.2977) H3AC(0.2917) H3AD(0.2184) H1AA(0.4152)
 H1AB(0.4238) H0BC(0.4446) H0BD(0.4682) H3A(0.3789) H3B(0.3966) H4A(0.1515)
 H4B(0.2459) H5A(0.3856) H5B(0.37) H7A(0.2209) H7B(0.2888) H8A(0.0712)
 H8B(0.0462) H10(0.5164) H14A(0.4136) H14B(0.4188) H19(0.5657) H5BA(0.5296)
 H0DA(0.2652) H8CA(0.3642) H8CB(0.3432) H9CA(0.0908) H7CA(0.4976) H7CB(0.5945)
 H6(0.3328) H6CA(0.5466) H6CB(0.6243) H1DA(0.1955) H1DB(0.1213) H9A(0.2369)
 H9B(0.1885) H5CA(0.617) H5CB(0.5343)
 Fixed Y: H22A(0.822) H22B(0.8731) H23A(0.7826) H23B(0.8107) H24A(0.8916)
 H24B(0.9166) H25(1.0345) H26(0.9011) H27(0.9656) H28A(0.9605) H28B(1.0296)
 H29A(1.0681) H29B(1.0238) H30A(0.8915) H30B(0.9875) H31(0.4329) H32(0.3773)
 H33(0.3039) H34(0.2956) H35(0.3479) H9AA(1.0529) H9AB(0.9697) H6AA(1.1387)
 H6AB(1.1091) H4AA(1.0723) H0CA(0.843) H0CB(0.8464) H8AA(1.0702) H7AA(0.9355)
 H3CA(0.9784) H3CB(0.929) H3AA(0.9763) H3AB(0.9249) H0BA(0.9743) H0BB(1.0566)
 H9AC(1.021) H9AD(0.9236) H6AC(1.0587) H6AD(1.1185) H4AB(0.9982) H8AB(1.1113)
 H7AB(0.97) H2AA(0.9143) H2AB(0.8571) H3AC(0.9848) H3AD(0.9856) H1AA(0.8457)
 H1AB(0.8924) H0BC(1.0482) H0BD(1.1022) H3A(0.6995) H3B(0.6204) H4A(0.2834)
 H4B(0.3083) H5A(0.6031) H5B(0.6884) H7A(0.15) H7B(0.2249) H8A(0.1138)
 H8B(0.1662) H10(0.6989) H14A(0.4768) H14B(0.4841) H19(0.4932) H5BA(0.7126)
 H0DA(0.2288) H8CA(0.2093) H8CB(0.1247) H9CA(0.0354) H7CA(0.7734) H7CB(0.7432)
 H6(0.0938) H6CA(0.5692) H6CB(0.617) H1DA(0.0904) H1DB(0.1525) H9A(0.008)
 H9B(0.0169) H5CA(0.6084) H5CB(0.5548)
 Fixed Z: H22A(0.3715) H22B(0.3854) H23A(0.2391) H23B(0.1695) H24A(0.191)
 H24B(0.274) H25(0.1403) H26(0.1061) H27(0.3212) H28A(0.0639) H28B(0.0652)
 H29A(0.1956) H29B(0.2761) H30A(0.2432) H30B(0.1753) H31(0.6636) H32(0.7443)
 H33(0.6959) H34(0.5609) H35(0.4882) H9AA(-0.2138) H9AB(-0.1608) H6AA(-0.1259)
 H6AB(-0.0245) H4AA(-0.1081) H0CA(-0.047) H0CB(-0.0131) H8AA(-0.0237) H7AA(-
 0.1709) H3CA(0.0487) H3CB(-0.008) H3AA(0.0983) H3AB(0.0751) H0BA(-0.086) H0BB(-
 0.1637) H9AC(-0.2218) H9AD(-0.168) H6AC(-0.1002) H6AD(-0.1766) H4AB(-0.1987)
 H8AB(-0.0409) H7AB(-0.1127) H2AA(-0.0354) H2AB(-0.0602) H3AC(0.0869)
 H3AD(0.0534) H1AA(-0.0131) H1AB(0.0418) H0BC(-0.0258) H0BD(-0.1297)
 H3A(0.2529) H3B(0.3263) H4A(0.1424) H4B(0.1322) H5A(0.1115) H5B(0.1231)
 H7A(0.3494) H7B(0.2601) H8A(0.363) H8B(0.2818) H10(0.0117) H14A(0.2279)
 H14B(0.3103) H19(0.1969) H5BA(0.2257) H0DA(0.0488) H8CA(0.1125) H8CB(0.1097)
 H9CA(0.2783) H7CA(0.0989) H7CB(0.0698) H6(0.2554) H6CA(0.2833) H6CB(0.1839)
 H1DA(0.1239) H1DB(0.1382) H9A(0.2495) H9B(0.3424) H5CA(0.0519) H5CB(0.0689)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C21 C -0.0445(4) 0.8393(3) 0.2791(4) 0.0301(12) Uani 1 1 d . . . . .
C22 C -0.1276(5) 0.8658(4) 0.3398(5) 0.0420(15) Uani 1 1 d . . . . .
H22A H -0.1780 0.8220 0.3715 0.050 Uiso 1 1 calc R . . . .
H22B H -0.1164 0.8731 0.3854 0.050 Uiso 1 1 calc R . . . .
C23 C -0.0622(5) 0.8273(4) 0.2087(4) 0.0340(13) Uani 1 1 d . . . . .
H23A H -0.1114 0.7826 0.2391 0.041 Uiso 1 1 calc R . . . .
H23B H -0.0088 0.8107 0.1695 0.041 Uiso 1 1 calc R . . . .
C24 C 0.0333(5) 0.9082(4) 0.2298(4) 0.0355(13) Uani 1 1 d . . . . .
H24A H 0.0870 0.8916 0.1910 0.043 Uiso 1 1 calc R . . . .
H24B H 0.0459 0.9166 0.2740 0.043 Uiso 1 1 calc R . . . .
C25 C 0.0092(6) 0.9899(4) 0.1721(5) 0.0478(18) Uani 1 1 d . . . . .
H25 H 0.0597 1.0345 0.1403 0.057 Uiso 1 1 calc R . . . .
C26 C -0.0863(5) 0.9092(5) 0.1514(5) 0.0474(17) Uani 1 1 d . . . . .
H26 H -0.0982 0.9011 0.1061 0.057 Uiso 1 1 calc R . . . .
C27 C -0.1502(6) 0.9478(5) 0.2821(5) 0.054(2) Uani 1 1 d . . . . .
H27 H -0.2035 0.9656 0.3212 0.065 Uiso 1 1 calc R . . . .
C28 C -0.0087(6) 0.9770(4) 0.1032(5) 0.0497(18) Uani 1 1 d . . . . .
H28A H 0.0447 0.9605 0.0639 0.060 Uiso 1 1 calc R . . . .
H28B H -0.0229 1.0296 0.0652 0.060 Uiso 1 1 calc R . . . .
C29 C -0.0714(6) 1.0150(5) 0.2321(6) 0.057(2) Uani 1 1 d . . . . .
H29A H -0.0863 1.0681 0.1956 0.068 Uiso 1 1 calc R . . . .
H29B H -0.0587 1.0238 0.2761 0.068 Uiso 1 1 calc R . . . .
C30 C -0.1688(6) 0.9351(5) 0.2121(6) 0.057(2) Uani 1 1 d . . . . .
H30A H -0.2193 0.8915 0.2432 0.068 Uiso 1 1 calc R . . . .
H30B H -0.1845 0.9875 0.1753 0.068 Uiso 1 1 calc R . . . .
C31 C 0.2301(6) 0.4050(6) 0.6414(6) 0.056(2) Uani 1 1 d . . . . .
H31 H 0.1810 0.4329 0.6636 0.067 Uiso 1 1 calc R . . . .
C32 C 0.2780(8) 0.3709(9) 0.6908(7) 0.086(4) Uani 1 1 d . . . . .
H32 H 0.2626 0.3773 0.7443 0.103 Uiso 1 1 calc R . . . .
C33 C 0.3462(9) 0.3287(8) 0.6625(9) 0.089(4) Uani 1 1 d . . . . .
H33 H 0.3791 0.3039 0.6959 0.107 Uiso 1 1 calc R . . . .
C34 C 0.3667(7) 0.3228(7) 0.5845(9) 0.080(3) Uani 1 1 d . . . . .
H34 H 0.4160 0.2956 0.5609 0.096 Uiso 1 1 calc R . . . .
C35 C 0.3151(5) 0.3567(6) 0.5398(7) 0.058(2) Uani 1 1 d . . . . .
H35 H 0.3277 0.3479 0.4882 0.070 Uiso 1 1 calc R . . . .
C02B C 0.5913(7) 0.1820(7) 0.6554(7) 0.071(3) Uiso 1 1 d . . . . .
C02H C 0.6598(7) 0.1325(7) 0.6734(8) 0.075(3) Uiso 1 1 d . . . . .
Co1 Co 0.18466(5) 0.73738(5) 0.31553(5) 0.03052(17) Uani 1 1 d . . . . .
Co2 Co 0.14152(5) 0.67112(5) 0.20745(5) 0.02595(16) Uani 1 1 d . . . . .
Co3 Co 0.15669(5) 0.42525(4) 0.50906(5) 0.02096(14) Uani 1 1 d . . . . .
Mo1 Mo 0.21029(3) 0.48667(3) 0.18209(3) 0.02372(10) Uani 1 1 d . . . . .
Mo2 Mo 0.01493(3) 0.44382(3) 0.19845(3) 0.02976(12) Uani 1 1 d . . . . .
Mo3 Mo -0.11413(3) 0.28596(3) 0.38267(3) 0.02982(12) Uani 1 1 d . . . . .
Mo4 Mo -0.03109(3) 0.19170(3) 0.52798(3) 0.02551(11) Uani 1 1 d . . . . .
Mo5 Mo 0.00792(3) 0.56524(3) 0.59082(3) 0.01904(9) Uani 1 1 d . . . . .
N1 N 0.2495(3) 0.4006(4) 0.5641(4) 0.0337(11) Uani 1 1 d . . . . .
N025 N 0.5363(7) 0.2203(7) 0.6446(7) 0.091(3) Uiso 1 1 d . . . . .
C01B C 0.2547(4) 0.8285(4) 0.1185(4) 0.0331(13) Uani 1 1 d . . . . .
O1 O -0.0347(2) 0.7514(2) 0.4359(2) 0.0241(7) Uani 1 1 d . . . . .
O2 O -0.0807(3) 0.6716(2) 0.3730(2) 0.0269(8) Uani 1 1 d . . . . .
O3 O 0.0784(3) 0.7299(2) 0.2997(3) 0.0271(8) Uani 1 1 d . . . . .
O4 O 0.2304(2) 0.6739(2) 0.4031(3) 0.0268(8) Uani 1 1 d . . . . .
O5 O 0.2588(3) 0.8180(3) 0.1891(3) 0.0373(10) Uani 1 1 d . . . . .
O6 O 0.2101(3) 0.7788(3) 0.1126(3) 0.0354(9) Uani 1 1 d . . . . .
O7 O 0.0215(3) 0.6500(3) 0.2215(3) 0.0299(8) Uani 1 1 d . . . . .
O8 O 0.2126(3) 0.6335(2) 0.2764(3) 0.0261(8) Uani 1 1 d . . . . .
O9 O 0.2396(2) 0.4898(2) 0.2777(2) 0.0240(7) Uani 1 1 d . . . . .
O10 O 0.2423(2) 0.5216(2) 0.3981(2) 0.0254(8) Uani 1 1 d . . . . .
O11 O 0.2040(2) 0.3444(2) 0.4411(3) 0.0257(8) Uani 1 1 d . . . . .
O12 O 0.0943(2) 0.5044(2) 0.5702(2) 0.0213(7) Uani 1 1 d . . . . .
O13 O -0.0624(2) 0.5278(2) 0.7103(2) 0.0226(7) Uani 1 1 d . . . . .
O14 O -0.0560(2) 0.5598(2) 0.5405(2) 0.0215(7) Uani 1 1 d . . . . .
O15 O 0.0546(2) 0.6720(2) 0.5434(2) 0.0233(7) Uani 1 1 d . . . . .
O16 O 0.1981(3) 0.5926(2) 0.1459(2) 0.0263(8) Uani 1 1 d . . . . .
O17 O 0.3126(3) 0.4848(3) 0.1068(3) 0.0326(9) Uani 1 1 d . . . . .
O18 O 0.1877(3) 0.3600(2) 0.2699(3) 0.0270(8) Uani 1 1 d . . . . .
O19 O 0.1425(3) 0.4556(3) 0.1389(3) 0.0311(9) Uani 1 1 d . . . . .
O20 O 0.0375(3) 0.3164(3) 0.2899(3) 0.0276(8) Uani 1 1 d . . . . .
O21 O -0.0916(3) 0.4035(3) 0.3100(3) 0.0309(9) Uani 1 1 d . . . . .
O22 O -0.0070(3) 0.4043(3) 0.1387(3) 0.0441(11) Uani 1 1 d . . . . .
O23 O -0.0027(3) 0.5465(3) 0.1575(3) 0.0352(9) Uani 1 1 d . . . . .
O24 O -0.2171(3) 0.2824(3) 0.4649(3) 0.0368(10) Uani 1 1 d . . . . .
O25 O -0.0752(3) 0.1880(3) 0.4514(3) 0.0322(9) Uani 1 1 d . . . . .
O26 O -0.1332(3) 0.2488(3) 0.3194(3) 0.0405(11) Uani 1 1 d . . . . .
O27 O -0.0006(3) 0.0948(2) 0.5635(3) 0.0345(9) Uani 1 1 d . . . . .
O28 O -0.1299(3) 0.1863(3) 0.6200(3) 0.0311(9) Uani 1 1 d . . . . .
O30 O 0.0897(3) 0.2419(2) 0.4109(3) 0.0278(8) Uani 1 1 d . . . . .
P1 P 0.11766(9) 0.28704(9) 0.31004(9) 0.0253(3) Uani 1 1 d . . . . .
P2 P 0.26282(8) 0.55764(8) 0.29978(9) 0.0210(2) Uani 1 1 d . . . . .
P3 P -0.01855(9) 0.74266(8) 0.34965(9) 0.0235(3) Uani 1 1 d . . . . .
C38 C 0.8487(7) 0.0326(6) 0.4562(7) 0.066(2) Uiso 1 1 d . . . . .
C39 C 0.7630(19) 0.0186(16) 0.5005(19) 0.179(9) Uiso 1 1 d . . . . .
N2 N 0.682(2) 0.0046(17) 0.5601(19) 0.244(11) Uiso 1 1 d . . . . .
C6BA C 0.3072(4) 0.9057(4) 0.0307(4) 0.0365(14) Uani 1 1 d . . . . .
C9AA C 0.355(3) 1.005(3) -0.155(2) 0.077(12) Uani 0.594(11) 1 d . . P A 1
H9AA H 0.3869 1.0529 -0.2138 0.093 Uiso 0.594(11) 1 calc R . P A 1
H9AB H 0.3195 0.9697 -0.1608 0.093 Uiso 0.594(11) 1 calc R . P A 1
C6AA C 0.3492(15) 1.0893(10) -0.0695(13) 0.045(4) Uani 0.594(11) 1 d . . P A 1
H6AA H 0.3832 1.1387 -0.1259 0.054 Uiso 0.594(11) 1 calc R . P A 1
H6AB H 0.3080 1.1091 -0.0245 0.054 Uiso 0.594(11) 1 calc R . P A 1
C4AA C 0.2957(11) 1.0375(10) -0.0866(10) 0.041(3) Uani 0.594(11) 1 d . . P A 1
H4AA H 0.2538 1.0723 -0.1081 0.049 Uiso 0.594(11) 1 calc R . P A 1
C0CA C 0.3723(7) 0.8792(7) -0.0362(7) 0.034(2) Uani 0.594(11) 1 d . . P A 1
H0CA H 0.3414 0.8430 -0.0470 0.041 Uiso 0.594(11) 1 calc R . P A 1
H0CB H 0.4134 0.8464 -0.0131 0.041 Uiso 0.594(11) 1 calc R . P A 1
C8AA C 0.4122(10) 1.0369(9) -0.0355(9) 0.038(3) Uani 0.594(11) 1 d . . P A 1
H8AA H 0.4459 1.0702 -0.0237 0.046 Uiso 0.594(11) 1 calc R . P A 1
C7AA C 0.4247(12) 0.9541(11) -0.1243(10) 0.045(4) Uani 0.594(11) 1 d . . P A 1
H7AA H 0.4663 0.9355 -0.1709 0.054 Uiso 0.594(11) 1 calc R . P A 1
C3CA C 0.2432(7) 0.9605(6) 0.0015(7) 0.035(2) Uani 0.594(11) 1 d . . P A 1
H3CA H 0.2039 0.9784 0.0487 0.042 Uiso 0.594(11) 1 calc R . P A 1
H3CB H 0.2060 0.9290 -0.0080 0.042 Uiso 0.594(11) 1 calc R . P A 1
C3AA C 0.3585(7) 0.9590(6) 0.0519(7) 0.034(2) Uani 0.594(11) 1 d . . P A 1
H3AA H 0.3155 0.9763 0.0983 0.041 Uiso 0.594(11) 1 calc R . P A 1
H3AB H 0.3989 0.9249 0.0751 0.041 Uiso 0.594(11) 1 calc R . P A 1
C0BA C 0.4768(11) 1.0076(11) -0.1070(11) 0.048(4) Uani 0.594(11) 1 d . . P A 1
H0BA H 0.5190 0.9743 -0.0860 0.057 Uiso 0.594(11) 1 calc R . P A 1
H0BB H 0.5111 1.0566 -0.1637 0.057 Uiso 0.594(11) 1 calc R . P A 1
C9AB C 0.4351(17) 0.9774(15) -0.1634(19) 0.048(5) Uani 0.406(11) 1 d . . P A 2
H9AC H 0.4762 1.0210 -0.2218 0.058 Uiso 0.406(11) 1 calc R . P A 2
H9AD H 0.4432 0.9236 -0.1680 0.058 Uiso 0.406(11) 1 calc R . P A 2
C6AB C 0.3114(19) 1.0645(15) -0.1233(17) 0.050(6) Uani 0.406(11) 1 d . . P A 2
H6AC H 0.2462 1.0587 -0.1002 0.060 Uiso 0.406(11) 1 calc R . P A 2
H6AD H 0.3362 1.1185 -0.1766 0.060 Uiso 0.406(11) 1 calc R . P A 2
C4AB C 0.349(3) 0.995(3) -0.148(3) 0.050(11) Uani 0.406(11) 1 d . . P A 2
H4AB H 0.3386 0.9982 -0.1987 0.061 Uiso 0.406(11) 1 calc R . P A 2
C8AB C 0.3366(19) 1.0598(14) -0.051(2) 0.040(5) Uani 0.406(11) 1 d . . P A 2
H8AB H 0.3218 1.1113 -0.0409 0.048 Uiso 0.406(11) 1 calc R . P A 2
C7AB C 0.4586(13) 0.9735(15) -0.0935(16) 0.042(5) Uani 0.406(11) 1 d . . P A 2
H7AB H 0.5235 0.9700 -0.1127 0.050 Uiso 0.406(11) 1 calc R . P A 2
C2AB C 0.2838(11) 0.9086(10) -0.0512(11) 0.039(4) Uani 0.406(11) 1 d . . P A 2
H2AA H 0.2203 0.9143 -0.0354 0.046 Uiso 0.406(11) 1 calc R . P A 2
H2AB H 0.2977 0.8571 -0.0602 0.046 Uiso 0.406(11) 1 calc R . P A 2
C3AB C 0.2822(12) 0.9830(10) 0.0379(13) 0.043(4) Uani 0.406(11) 1 d . . P A 2
H3AC H 0.2917 0.9848 0.0869 0.052 Uiso 0.406(11) 1 calc R . P A 2
H3AD H 0.2184 0.9856 0.0534 0.052 Uiso 0.406(11) 1 calc R . P A 2
C1AB C 0.4042(11) 0.8972(10) -0.0036(11) 0.040(4) Uani 0.406(11) 1 d . . P A 2
H1AA H 0.4152 0.8457 -0.0131 0.048 Uiso 0.406(11) 1 calc R . P A 2
H1AB H 0.4238 0.8924 0.0418 0.048 Uiso 0.406(11) 1 calc R . P A 2
C0BB C 0.4323(15) 1.0520(14) -0.0754(15) 0.038(4) Uani 0.406(11) 1 d . . P A 2
H0BC H 0.4446 1.0482 -0.0258 0.046 Uiso 0.406(11) 1 calc R . P A 2
H0BD H 0.4682 1.1022 -0.1297 0.046 Uiso 0.406(11) 1 calc R . P A 2
C0AA C 0.3996(16) 0.2387(15) 0.3973(16) 0.073(5) Uiso 0.5 1 d . . P B 2
C1AA C 0.463(3) 0.286(2) 0.378(3) 0.128(11) Uiso 0.5 1 d . . P B 2
N0AA N 0.3545(16) 0.1975(15) 0.4204(16) 0.098(6) Uiso 0.5 1 d . . P B 2
C1CA C 0.6269(16) 0.4041(15) 0.4309(16) 0.080(6) Uiso 0.5 1 d . . P C 1
N3 N 0.573(2) 0.3280(19) 0.366(2) 0.132(9) Uiso 0.5 1 d . . P C 1
C2AA C 0.610(3) 0.372(3) 0.391(3) 0.139(13) Uiso 0.5 1 d . . P C 1
C1 C 0.3806(4) 0.5910(4) 0.2329(4) 0.0282(11) Uani 1 1 d . . . . .
C2 C 0.1666(4) 0.2149(3) 0.2608(4) 0.0300(12) Uani 1 1 d . . . . .
C3 C 0.4109(4) 0.6495(4) 0.2618(4) 0.0320(12) Uani 1 1 d . . . . .
H3A H 0.3789 0.6995 0.2529 0.038 Uiso 1 1 calc R . . . .
H3B H 0.3966 0.6204 0.3263 0.038 Uiso 1 1 calc R . . . .
C4 C 0.2010(4) 0.2611(4) 0.1570(4) 0.0373(14) Uani 1 1 d . . . . .
H4A H 0.1515 0.2834 0.1424 0.045 Uiso 1 1 calc R . . . .
H4B H 0.2459 0.3083 0.1322 0.045 Uiso 1 1 calc R . . . .
C5 C 0.4033(4) 0.6394(5) 0.1320(4) 0.0411(16) Uani 1 1 d . . . . .
H5A H 0.3856 0.6031 0.1115 0.049 Uiso 1 1 calc R . . . .
H5B H 0.3700 0.6884 0.1231 0.049 Uiso 1 1 calc R . . . .
C7 C 0.2428(5) 0.1792(4) 0.2834(5) 0.0402(15) Uani 1 1 d . . . . .
H7A H 0.2209 0.1500 0.3494 0.048 Uiso 1 1 calc R . . . .
H7B H 0.2888 0.2249 0.2601 0.048 Uiso 1 1 calc R . . . .
C8 C 0.0954(5) 0.1433(4) 0.2968(5) 0.0436(17) Uani 1 1 d . . . . .
H8A H 0.0712 0.1138 0.3630 0.052 Uiso 1 1 calc R . . . .
H8B H 0.0462 0.1662 0.2818 0.052 Uiso 1 1 calc R . . . .
C10 C 0.5027(5) 0.6677(5) 0.0766(5) 0.053(2) Uani 1 1 d . . . . .
H10 H 0.5164 0.6989 0.0117 0.063 Uiso 1 1 calc R . . . .
C14 C 0.4320(4) 0.5147(4) 0.2461(5) 0.0441(17) Uani 1 1 d . . . . .
H14A H 0.4136 0.4768 0.2279 0.053 Uiso 1 1 calc R . . . .
H14B H 0.4188 0.4841 0.3103 0.053 Uiso 1 1 calc R . . . .
C19 C 0.5323(5) 0.5429(6) 0.1889(7) 0.061(2) Uani 1 1 d . . . . .
H19 H 0.5657 0.4932 0.1969 0.074 Uiso 1 1 calc R . . . .
C5BA C 0.5107(4) 0.6757(5) 0.2060(5) 0.0410(15) Uani 1 1 d . . . . .
H5BA H 0.5296 0.7126 0.2257 0.049 Uiso 1 1 calc R . . . .
C0DA C 0.2424(5) 0.1993(5) 0.1154(5) 0.0474(18) Uani 1 1 d . . . . .
H0DA H 0.2652 0.2288 0.0488 0.057 Uiso 1 1 calc R . . . .
C8CA C 0.3174(5) 0.1639(5) 0.1373(5) 0.0478(18) Uani 1 1 d . . . . .
H8CA H 0.3642 0.2093 0.1125 0.057 Uiso 1 1 calc R . . . .
H8CB H 0.3432 0.1247 0.1097 0.057 Uiso 1 1 calc R . . . .
C9CA C 0.1368(5) 0.0819(5) 0.2545(5) 0.052(2) Uani 1 1 d . . . . .
H9CA H 0.0908 0.0354 0.2783 0.063 Uiso 1 1 calc R . . . .
C7CA C 0.5304(5) 0.7239(5) 0.1068(5) 0.0482(18) Uani 1 1 d . . . . .
H7CA H 0.4976 0.7734 0.0989 0.058 Uiso 1 1 calc R . . . .
H7CB H 0.5945 0.7432 0.0698 0.058 Uiso 1 1 calc R . . . .
C6 C 0.2831(5) 0.1177(5) 0.2407(5) 0.0516(19) Uani 1 1 d . . . . .
H6 H 0.3328 0.0938 0.2554 0.062 Uiso 1 1 calc R . . . .
C6CA C 0.5598(5) 0.5997(6) 0.2191(7) 0.058(2) Uani 1 1 d . . . . .
H6CA H 0.5466 0.5692 0.2833 0.070 Uiso 1 1 calc R . . . .
H6CB H 0.6243 0.6170 0.1839 0.070 Uiso 1 1 calc R . . . .
C1DA C 0.1709(6) 0.1291(5) 0.1524(5) 0.052(2) Uani 1 1 d . . . . .
H1DA H 0.1955 0.0904 0.1239 0.062 Uiso 1 1 calc R . . . .
H1DB H 0.1213 0.1525 0.1382 0.062 Uiso 1 1 calc R . . . .
C9 C 0.2111(6) 0.0476(5) 0.2765(5) 0.060(2) Uani 1 1 d . . . . .
H9A H 0.2369 0.0080 0.2495 0.072 Uiso 1 1 calc R . . . .
H9B H 0.1885 0.0169 0.3424 0.072 Uiso 1 1 calc R . . . .
C5CA C 0.5526(5) 0.5912(6) 0.0889(6) 0.068(3) Uani 1 1 d . . . . .
H5CA H 0.6170 0.6084 0.0519 0.082 Uiso 1 1 calc R . . . .
H5CB H 0.5343 0.5548 0.0689 0.082 Uiso 1 1 calc R . . . .
N1AA N 0.2306(12) 0.6984(9) -0.1293(12) 0.1425(17) Uani 1 1 d . . . . .
C5AA C 0.2938(15) 0.6849(11) -0.0870(15) 0.1425(17) Uani 1 1 d . . . . .
C1BA C 0.1415(14) 0.7163(11) -0.0550(14) 0.1425(17) Uani 1 1 d D . . . .
C7BA C 0.4441(15) 0.6695(11) -0.0988(14) 0.1425(17) Uani 1 1 d . . . . .
C4BA C 0.3839(15) 0.6683(11) -0.1424(15) 0.1425(17) Uani 1 1 d . . . . .
C2BA C 0.2244(14) 0.6266(12) -0.1559(14) 0.1425(17) Uani 1 1 d . . . . .
C3BA C 0.2657(14) 0.7717(11) -0.2248(14) 0.1425(17) Uani 1 1 d . . . . .
C9BA C 0.1919(14) 0.4797(10) -0.1258(13) 0.1425(17) Uani 1 1 d D . . . .
C8BA C 0.1803(14) 0.5489(11) -0.0756(14) 0.1425(17) Uani 1 1 d . . . . .
C2CA C 0.5360(15) 0.6464(11) -0.1412(14) 0.1425(17) Uani 1 1 d . . . . .
C4CA C 0.2868(14) 0.8514(11) -0.2245(14) 0.1425(17) Uani 1 1 d . . . . .
C2DA C 0.3372(13) 0.9218(11) -0.3307(14) 0.1425(17) Uani 1 1 d D . . . .
C11 C 0.4343(13) 0.9232(11) -0.3417(14) 0.1425(17) Uani 1 1 d D . . . .
C5DA C -0.0139(13) 0.7648(11) 0.0140(14) 0.1425(17) Uani 1 1 d D . . . .
C3DA C 0.1788(14) 0.3971(10) -0.0537(13) 0.1425(17) Uani 1 1 d D . . . .
C4DA C 0.0628(13) 0.7359(11) -0.0806(14) 0.1425(17) Uani 1 1 d D . . . .
C6DA C -0.1022(13) 0.7795(11) 0.0139(14) 0.1425(17) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C21 C22 1.544(9) . ?
C21 C23 1.540(9) . ?
C21 C24 1.541(9) . ?
C21 P3 1.821(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C27 1.535(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C26 1.541(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.542(9) . ?
C25 H25 1.0000 . ?
C25 C28 1.523(11) . ?
C25 C29 1.501(12) . ?
C26 H26 1.0000 . ?
C26 C28 1.529(11) . ?
C26 C30 1.533(12) . ?
C27 H27 1.0000 . ?
C27 C29 1.533(13) . ?
C27 C30 1.546(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.391(13) . ?
C31 N1 1.339(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.346(17) . ?
C33 H33 0.9500 . ?
C33 C34 1.362(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(11) . ?
C35 H35 0.9500 . ?
C35 N1 1.320(9) . ?
C02B C02H 1.461(15) . ?
C02B N025 1.142(14) . ?
Co1 O3 1.964(4) . ?
Co1 O4 1.962(4) . ?
Co1 O5 1.997(4) . ?
Co1 O8 2.193(4) . ?
Co1 O28 2.062(4) 2_566 ?
Co2 O3 2.188(4) . ?
Co2 O6 1.972(4) . ?
Co2 O7 1.981(4) . ?
Co2 O8 1.989(4) . ?
Co2 O16 2.067(4) . ?
Co3 N1 2.134(5) . ?
Co3 O2 2.033(4) 2_566 ?
Co3 O10 2.030(4) . ?
Co3 O11 2.163(4) . ?
Co3 O12 2.091(4) . ?
Co3 O14 2.204(4) 2_566 ?
Mo1 O9 2.036(4) . ?
Mo1 O13 2.362(4) 2_566 ?
Mo1 O16 1.746(4) . ?
Mo1 O17 1.683(4) . ?
Mo1 O18 2.097(4) . ?
Mo1 O19 1.874(4) . ?
Mo2 O13 2.372(4) 2_566 ?
Mo2 O19 1.929(4) . ?
Mo2 O20 2.306(4) . ?
Mo2 O21 1.927(4) . ?
Mo2 O22 1.694(4) . ?
Mo2 O23 1.717(5) . ?
Mo3 O15 2.361(4) 2_566 ?
Mo3 O20 2.328(4) . ?
Mo3 O21 1.914(4) . ?
Mo3 O24 1.717(4) . ?
Mo3 O25 1.933(5) . ?
Mo3 O26 1.698(4) . ?
Mo4 O1 2.026(4) 2_566 ?
Mo4 O15 2.320(4) 2_566 ?
Mo4 O25 1.877(4) . ?
Mo4 O27 1.692(4) . ?
Mo4 O28 1.751(4) . ?
Mo4 O30 2.111(4) . ?
Mo5 O12 1.740(4) . ?
Mo5 O13 1.812(3) . ?
Mo5 O14 1.728(4) . ?
Mo5 O15 1.811(4) . ?
C01B O5 1.257(8) . ?
C01B O6 1.280(8) . ?
C01B C6BA 1.543(8) . ?
O1 Mo4 2.026(4) 2_566 ?
O1 P3 1.551(4) . ?
O2 Co3 2.033(4) 2_566 ?
O2 P3 1.511(4) . ?
O3 P3 1.540(4) . ?
O8 P2 1.536(4) . ?
O9 P2 1.552(4) . ?
O10 P2 1.513(4) . ?
O13 Mo1 2.362(4) 2_566 ?
O13 Mo2 2.372(4) 2_566 ?
O14 Co3 2.204(4) 2_566 ?
O15 Mo3 2.361(4) 2_566 ?
O15 Mo4 2.320(4) 2_566 ?
O18 P1 1.532(4) . ?
O20 P1 1.548(4) . ?
O28 Co1 2.062(4) 2_566 ?
O30 P1 1.528(4) . ?
P1 C2 1.808(5) . ?
P2 C1 1.814(5) . ?
C38 C39 1.30(3) . ?
C39 N2 1.28(3) . ?
C6BA C0CA 1.465(11) . ?
C6BA C3CA 1.514(13) . ?
C6BA C3AA 1.596(12) . ?
C6BA C2AB 1.690(19) . ?
C6BA C3AB 1.446(17) . ?
C6BA C1AB 1.497(17) . ?
C9AA H9AA 0.9900 . ?
C9AA H9AB 0.9900 . ?
C9AA C4AA 1.51(4) . ?
C9AA C7AA 1.57(4) . ?
C6AA H6AA 0.9900 . ?
C6AA H6AB 0.9900 . ?
C6AA C4AA 1.55(3) . ?
C6AA C8AA 1.52(3) . ?
C4AA H4AA 1.0000 . ?
C4AA C3CA 1.542(17) . ?
C0CA H0CA 0.9900 . ?
C0CA H0CB 0.9900 . ?
C0CA C7AA 1.524(18) . ?
C8AA H8AA 1.0000 . ?
C8AA C3AA 1.550(16) . ?
C8AA C0BA 1.55(2) . ?
C7AA H7AA 1.0000 . ?
C7AA C0BA 1.56(3) . ?
C3CA H3CA 0.9900 . ?
C3CA H3CB 0.9900 . ?
C3AA H3AA 0.9900 . ?
C3AA H3AB 0.9900 . ?
C0BA H0BA 0.9900 . ?
C0BA H0BB 0.9900 . ?
C9AB H9AC 0.9900 . ?
C9AB H9AD 0.9900 . ?
C9AB C4AB 1.38(5) . ?
C9AB C7AB 1.47(4) . ?
C6AB H6AC 0.9900 . ?
C6AB H6AD 0.9900 . ?
C6AB C4AB 1.49(5) . ?
C6AB C8AB 1.53(4) . ?
C4AB H4AB 1.0000 . ?
C4AB C2AB 1.74(5) . ?
C8AB H8AB 1.0000 . ?
C8AB C3AB 1.55(3) . ?
C8AB C0BB 1.49(4) . ?
C7AB H7AB 1.0000 . ?
C7AB C1AB 1.56(3) . ?
C7AB C0BB 1.55(3) . ?
C2AB H2AA 0.9900 . ?
C2AB H2AB 0.9900 . ?
C3AB H3AC 0.9900 . ?
C3AB H3AD 0.9900 . ?
C1AB H1AA 0.9900 . ?
C1AB H1AB 0.9900 . ?
C0BB H0BC 0.9900 . ?
C0BB H0BD 0.9900 . ?
C0AA C1AA 1.25(4) . ?
C0AA N0AA 0.93(3) . ?
C1CA C2AA 1.23(4) . ?
N3 C2AA 1.35(4) . ?
C1 C3 1.555(8) . ?
C1 C5 1.551(9) . ?
C1 C14 1.536(9) . ?
C2 C4 1.558(8) . ?
C2 C7 1.528(10) . ?
C2 C8 1.546(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C5BA 1.531(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C0DA 1.542(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C10 1.531(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.546(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9CA 1.543(9) . ?
C10 H10 1.0000 . ?
C10 C7CA 1.517(10) . ?
C10 C5CA 1.524(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C19 1.544(9) . ?
C19 H19 1.0000 . ?
C19 C6CA 1.524(12) . ?
C19 C5CA 1.544(15) . ?
C5BA H5BA 1.0000 . ?
C5BA C7CA 1.535(10) . ?
C5BA C6CA 1.511(12) . ?
C0DA H0DA 1.0000 . ?
C0DA C8CA 1.501(12) . ?
C0DA C1DA 1.528(10) . ?
C8CA H8CA 0.9900 . ?
C8CA H8CB 0.9900 . ?
C8CA C6 1.552(11) . ?
C9CA H9CA 1.0000 . ?
C9CA C1DA 1.535(11) . ?
C9CA C9 1.487(14) . ?
C7CA H7CA 0.9900 . ?
C7CA H7CB 0.9900 . ?
C6 H6 1.0000 . ?
C6 C9 1.537(12) . ?
C6CA H6CA 0.9900 . ?
C6CA H6CB 0.9900 . ?
C1DA H1DA 0.9900 . ?
C1DA H1DB 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5CA H5CA 0.9900 . ?
C5CA H5CB 0.9900 . ?
N1AA C5AA 1.52(2) . ?
N1AA C1BA 1.64(3) . ?
N1AA C2BA 1.57(2) . ?
N1AA C3BA 1.56(2) . ?
C5AA C4BA 1.50(3) . ?
C1BA C4DA 1.561(16) . ?
C7BA C4BA 1.55(2) . ?
C7BA C2CA 1.51(3) . ?
C2BA C8BA 1.47(3) . ?
C3BA C4CA 1.50(2) . ?
C9BA C8BA 1.77(3) . ?
C9BA C3DA 1.459(15) . ?
C4CA C2DA 1.67(3) . ?
C2DA C11 1.566(16) . ?
C5DA C4DA 1.90(3) . ?
C5DA C6DA 1.493(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 C21 P3 108.4(4) . . ?
C23 C21 C22 109.6(5) . . ?
C23 C21 C24 108.6(5) . . ?
C23 C21 P3 110.7(4) . . ?
C24 C21 C22 109.2(5) . . ?
C24 C21 P3 110.3(4) . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C27 C22 C21 109.5(6) . . ?
C27 C22 H22A 109.8 . . ?
C27 C22 H22B 109.8 . . ?
C21 C23 H23A 109.7 . . ?
C21 C23 H23B 109.7 . . ?
C21 C23 C26 109.8(5) . . ?
H23A C23 H23B 108.2 . . ?
C26 C23 H23A 109.7 . . ?
C26 C23 H23B 109.7 . . ?
C21 C24 H24A 109.8 . . ?
C21 C24 H24B 109.8 . . ?
C21 C24 C25 109.5(6) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C24 C25 H25 109.3 . . ?
C28 C25 C24 109.5(6) . . ?
C28 C25 H25 109.3 . . ?
C29 C25 C24 109.1(6) . . ?
C29 C25 H25 109.3 . . ?
C29 C25 C28 110.2(7) . . ?
C23 C26 H26 109.5 . . ?
C28 C26 C23 109.0(6) . . ?
C28 C26 H26 109.5 . . ?
C28 C26 C30 109.5(7) . . ?
C30 C26 C23 109.7(6) . . ?
C30 C26 H26 109.5 . . ?
C22 C27 H27 109.8 . . ?
C22 C27 C30 109.3(7) . . ?
C29 C27 C22 109.5(7) . . ?
C29 C27 H27 109.8 . . ?
C29 C27 C30 108.6(7) . . ?
C30 C27 H27 109.8 . . ?
C25 C28 C26 109.6(6) . . ?
C25 C28 H28A 109.7 . . ?
C25 C28 H28B 109.7 . . ?
C26 C28 H28A 109.7 . . ?
C26 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C25 C29 C27 110.7(7) . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C26 C30 C27 109.5(7) . . ?
C26 C30 H30A 109.8 . . ?
C26 C30 H30B 109.8 . . ?
C27 C30 H30A 109.8 . . ?
C27 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 H31 118.2 . . ?
N1 C31 H31 118.2 . . ?
N1 C31 C32 123.5(9) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.7(10) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 121.1 . . ?
C32 C33 C34 117.8(9) . . ?
C34 C33 H33 121.1 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(10) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 117.8 . . ?
N1 C35 C34 124.4(9) . . ?
N1 C35 H35 117.8 . . ?
N025 C02B C02H 177.5(12) . . ?
O3 Co1 O5 96.04(18) . . ?
O3 Co1 O8 81.19(16) . . ?
O3 Co1 O28 91.42(17) . 2_566 ?
O4 Co1 O3 137.39(16) . . ?
O4 Co1 O5 124.65(18) . . ?
O4 Co1 O8 85.68(15) . . ?
O4 Co1 O28 91.10(17) . 2_566 ?
O5 Co1 O8 90.92(17) . . ?
O5 Co1 O28 102.93(18) . 2_566 ?
O28 Co1 O8 164.96(15) 2_566 . ?
O6 Co2 O3 89.58(17) . . ?
O6 Co2 O7 116.74(18) . . ?
O6 Co2 O8 100.50(18) . . ?
O6 Co2 O16 101.13(17) . . ?
O7 Co2 O3 86.29(16) . . ?
O7 Co2 O8 140.41(17) . . ?
O7 Co2 O16 94.91(17) . . ?
O8 Co2 O3 80.78(16) . . ?
O8 Co2 O16 90.37(16) . . ?
O16 Co2 O3 167.24(15) . . ?
N1 Co3 O11 95.85(18) . . ?
N1 Co3 O14 175.36(18) . 2_566 ?
O2 Co3 N1 83.25(19) 2_566 . ?
O2 Co3 O11 91.68(15) 2_566 . ?
O2 Co3 O12 87.64(15) 2_566 . ?
O2 Co3 O14 92.48(15) 2_566 2_566 ?
O10 Co3 N1 89.97(19) . . ?
O10 Co3 O2 173.09(16) . 2_566 ?
O10 Co3 O11 90.30(15) . . ?
O10 Co3 O12 91.42(15) . . ?
O10 Co3 O14 94.34(14) . 2_566 ?
O11 Co3 O14 82.41(14) . 2_566 ?
O12 Co3 N1 92.82(18) . . ?
O12 Co3 O11 171.16(15) . . ?
O12 Co3 O14 88.81(14) . 2_566 ?
O9 Mo1 O13 83.65(14) . 2_566 ?
O9 Mo1 O18 78.78(15) . . ?
O16 Mo1 O9 90.13(17) . . ?
O16 Mo1 O13 83.32(16) . 2_566 ?
O16 Mo1 O18 158.50(16) . . ?
O16 Mo1 O19 99.45(19) . . ?
O17 Mo1 O9 99.64(19) . . ?
O17 Mo1 O13 172.66(17) . 2_566 ?
O17 Mo1 O16 103.1(2) . . ?
O17 Mo1 O18 96.88(18) . . ?
O17 Mo1 O19 99.85(19) . . ?
O18 Mo1 O13 77.24(14) . 2_566 ?
O19 Mo1 O9 155.68(16) . . ?
O19 Mo1 O13 75.41(15) . 2_566 ?
O19 Mo1 O18 84.56(17) . . ?
O19 Mo2 O13 74.23(14) . 2_566 ?
O19 Mo2 O20 81.30(16) . . ?
O20 Mo2 O13 74.81(13) . 2_566 ?
O21 Mo2 O13 80.05(15) . 2_566 ?
O21 Mo2 O19 147.70(17) . . ?
O21 Mo2 O20 73.28(16) . . ?
O22 Mo2 O13 167.1(2) . 2_566 ?
O22 Mo2 O19 99.4(2) . . ?
O22 Mo2 O20 93.3(2) . . ?
O22 Mo2 O21 101.6(2) . . ?
O22 Mo2 O23 105.0(2) . . ?
O23 Mo2 O13 87.28(17) . 2_566 ?
O23 Mo2 O19 99.7(2) . . ?
O23 Mo2 O20 161.14(17) . . ?
O23 Mo2 O21 98.2(2) . . ?
O20 Mo3 O15 74.59(13) . 2_566 ?
O21 Mo3 O15 80.08(15) . 2_566 ?
O21 Mo3 O20 72.95(16) . . ?
O21 Mo3 O25 147.13(17) . . ?
O24 Mo3 O15 87.54(17) . 2_566 ?
O24 Mo3 O20 161.28(17) . . ?
O24 Mo3 O21 98.9(2) . . ?
O24 Mo3 O25 99.3(2) . . ?
O25 Mo3 O15 73.60(15) . 2_566 ?
O25 Mo3 O20 81.24(16) . . ?
O26 Mo3 O15 166.64(19) . 2_566 ?
O26 Mo3 O20 93.49(18) . . ?
O26 Mo3 O21 102.5(2) . . ?
O26 Mo3 O24 104.8(2) . . ?
O26 Mo3 O25 99.0(2) . . ?
O1 Mo4 O15 81.04(14) 2_566 2_566 ?
O1 Mo4 O30 77.43(15) 2_566 . ?
O25 Mo4 O1 153.54(16) . 2_566 ?
O25 Mo4 O15 75.56(16) . 2_566 ?
O25 Mo4 O30 85.32(17) . . ?
O27 Mo4 O1 100.28(19) . 2_566 ?
O27 Mo4 O15 170.69(17) . 2_566 ?
O27 Mo4 O25 100.9(2) . . ?
O27 Mo4 O28 103.4(2) . . ?
O27 Mo4 O30 94.29(18) . . ?
O28 Mo4 O1 89.74(17) . 2_566 ?
O28 Mo4 O15 85.81(16) . 2_566 ?
O28 Mo4 O25 100.58(19) . . ?
O28 Mo4 O30 159.82(17) . . ?
O30 Mo4 O15 76.93(14) . 2_566 ?
O12 Mo5 O13 110.48(17) . . ?
O12 Mo5 O15 108.47(17) . . ?
O14 Mo5 O12 109.69(17) . . ?
O14 Mo5 O13 108.07(16) . . ?
O14 Mo5 O15 109.32(17) . . ?
O15 Mo5 O13 110.80(16) . . ?
C31 N1 Co3 121.5(5) . . ?
C35 N1 C31 115.0(7) . . ?
C35 N1 Co3 120.3(5) . . ?
O5 C01B O6 124.9(5) . . ?
O5 C01B C6BA 119.4(6) . . ?
O6 C01B C6BA 115.7(6) . . ?
P3 O1 Mo4 136.6(2) . 2_566 ?
P3 O2 Co3 132.7(2) . 2_566 ?
Co1 O3 Co2 93.66(16) . . ?
P3 O3 Co1 132.6(2) . . ?
P3 O3 Co2 132.5(2) . . ?
C01B O5 Co1 129.0(4) . . ?
C01B O6 Co2 127.4(4) . . ?
Co2 O8 Co1 92.81(16) . . ?
P2 O8 Co1 132.9(2) . . ?
P2 O8 Co2 134.1(2) . . ?
P2 O9 Mo1 136.8(2) . . ?
P2 O10 Co3 133.2(2) . . ?
Mo5 O12 Co3 146.8(2) . . ?
Mo1 O13 Mo2 88.86(12) 2_566 2_566 ?
Mo5 O13 Mo1 143.1(2) . 2_566 ?
Mo5 O13 Mo2 119.95(17) . 2_566 ?
Mo5 O14 Co3 165.3(2) . 2_566 ?
Mo4 O15 Mo3 89.97(13) 2_566 2_566 ?
Mo5 O15 Mo3 120.33(18) . 2_566 ?
Mo5 O15 Mo4 142.2(2) . 2_566 ?
Mo1 O16 Co2 135.6(2) . . ?
P1 O18 Mo1 136.4(3) . . ?
Mo1 O19 Mo2 121.2(2) . . ?
Mo2 O20 Mo3 90.10(15) . . ?
P1 O20 Mo2 131.4(2) . . ?
P1 O20 Mo3 131.2(2) . . ?
Mo3 O21 Mo2 117.3(2) . . ?
Mo4 O25 Mo3 120.6(2) . . ?
Mo4 O28 Co1 135.4(2) . 2_566 ?
P1 O30 Mo4 135.9(3) . . ?
O18 P1 O20 111.6(2) . . ?
O18 P1 C2 108.8(2) . . ?
O20 P1 C2 108.0(3) . . ?
O30 P1 O18 108.5(2) . . ?
O30 P1 O20 111.7(2) . . ?
O30 P1 C2 108.1(3) . . ?
O8 P2 O9 111.4(2) . . ?
O8 P2 C1 108.5(3) . . ?
O9 P2 C1 108.0(2) . . ?
O10 P2 O8 110.3(2) . . ?
O10 P2 O9 109.9(2) . . ?
O10 P2 C1 108.6(2) . . ?
O1 P3 C21 106.3(2) . . ?
O2 P3 C21 108.6(3) . . ?
O2 P3 O1 110.0(2) . . ?
O2 P3 O3 110.7(2) . . ?
O3 P3 C21 109.9(2) . . ?
O3 P3 O1 111.2(2) . . ?
N2 C39 C38 166(3) . . ?
C01B C6BA C3AA 108.1(6) . . ?
C01B C6BA C2AB 109.7(7) . . ?
C0CA C6BA C01B 109.5(6) . . ?
C0CA C6BA C3CA 114.7(8) . . ?
C0CA C6BA C3AA 108.8(7) . . ?
C3CA C6BA C01B 109.3(6) . . ?
C3CA C6BA C3AA 106.2(7) . . ?
C3AB C6BA C01B 112.8(9) . . ?
C3AB C6BA C2AB 104.5(11) . . ?
C3AB C6BA C1AB 115.7(11) . . ?
C1AB C6BA C01B 110.0(8) . . ?
C1AB C6BA C2AB 103.5(10) . . ?
H9AA C9AA H9AB 108.1 . . ?
C4AA C9AA H9AA 109.6 . . ?
C4AA C9AA H9AB 109.6 . . ?
C4AA C9AA C7AA 110(2) . . ?
C7AA C9AA H9AA 109.6 . . ?
C7AA C9AA H9AB 109.6 . . ?
H6AA C6AA H6AB 108.1 . . ?
C4AA C6AA H6AA 109.6 . . ?
C4AA C6AA H6AB 109.6 . . ?
C8AA C6AA H6AA 109.6 . . ?
C8AA C6AA H6AB 109.6 . . ?
C8AA C6AA C4AA 110.2(14) . . ?
C9AA C4AA C6AA 112(2) . . ?
C9AA C4AA H4AA 109.6 . . ?
C9AA C4AA C3CA 106.7(19) . . ?
C6AA C4AA H4AA 109.6 . . ?
C3CA C4AA C6AA 109.3(12) . . ?
C3CA C4AA H4AA 109.6 . . ?
C6BA C0CA H0CA 109.5 . . ?
C6BA C0CA H0CB 109.5 . . ?
C6BA C0CA C7AA 110.9(10) . . ?
H0CA C0CA H0CB 108.1 . . ?
C7AA C0CA H0CA 109.5 . . ?
C7AA C0CA H0CB 109.5 . . ?
C6AA C8AA H8AA 110.1 . . ?
C6AA C8AA C3AA 109.2(12) . . ?
C6AA C8AA C0BA 108.9(14) . . ?
C3AA C8AA H8AA 110.1 . . ?
C0BA C8AA H8AA 110.1 . . ?
C0BA C8AA C3AA 108.4(11) . . ?
C9AA C7AA H7AA 110.4 . . ?
C0CA C7AA C9AA 106.8(19) . . ?
C0CA C7AA H7AA 110.4 . . ?
C0CA C7AA C0BA 108.7(12) . . ?
C0BA C7AA C9AA 110(2) . . ?
C0BA C7AA H7AA 110.4 . . ?
C6BA C3CA C4AA 109.4(9) . . ?
C6BA C3CA H3CA 109.8 . . ?
C6BA C3CA H3CB 109.8 . . ?
C4AA C3CA H3CA 109.8 . . ?
C4AA C3CA H3CB 109.8 . . ?
H3CA C3CA H3CB 108.3 . . ?
C6BA C3AA H3AA 109.9 . . ?
C6BA C3AA H3AB 109.9 . . ?
C8AA C3AA C6BA 109.1(9) . . ?
C8AA C3AA H3AA 109.9 . . ?
C8AA C3AA H3AB 109.9 . . ?
H3AA C3AA H3AB 108.3 . . ?
C8AA C0BA C7AA 110.3(13) . . ?
C8AA C0BA H0BA 109.6 . . ?
C8AA C0BA H0BB 109.6 . . ?
C7AA C0BA H0BA 109.6 . . ?
C7AA C0BA H0BB 109.6 . . ?
H0BA C0BA H0BB 108.1 . . ?
H9AC C9AB H9AD 107.7 . . ?
C4AB C9AB H9AC 108.8 . . ?
C4AB C9AB H9AD 108.8 . . ?
C4AB C9AB C7AB 114(2) . . ?
C7AB C9AB H9AC 108.8 . . ?
C7AB C9AB H9AD 108.8 . . ?
H6AC C6AB H6AD 108.6 . . ?
C4AB C6AB H6AC 110.4 . . ?
C4AB C6AB H6AD 110.4 . . ?
C4AB C6AB C8AB 107(2) . . ?
C8AB C6AB H6AC 110.4 . . ?
C8AB C6AB H6AD 110.4 . . ?
C9AB C4AB C6AB 122(3) . . ?
C9AB C4AB H4AB 109.2 . . ?
C9AB C4AB C2AB 104(3) . . ?
C6AB C4AB H4AB 109.2 . . ?
C6AB C4AB C2AB 102(3) . . ?
C2AB C4AB H4AB 109.2 . . ?
C6AB C8AB H8AB 108.8 . . ?
C6AB C8AB C3AB 109(2) . . ?
C3AB C8AB H8AB 108.8 . . ?
C0BB C8AB C6AB 113(2) . . ?
C0BB C8AB H8AB 108.8 . . ?
C0BB C8AB C3AB 108(2) . . ?
C9AB C7AB H7AB 110.4 . . ?
C9AB C7AB C1AB 110.0(19) . . ?
C9AB C7AB C0BB 109(2) . . ?
C1AB C7AB H7AB 110.4 . . ?
C0BB C7AB H7AB 110.4 . . ?
C0BB C7AB C1AB 106.5(17) . . ?
C6BA C2AB C4AB 106.1(13) . . ?
C6BA C2AB H2AA 110.5 . . ?
C6BA C2AB H2AB 110.5 . . ?
C4AB C2AB H2AA 110.5 . . ?
C4AB C2AB H2AB 110.5 . . ?
H2AA C2AB H2AB 108.7 . . ?
C6BA C3AB C8AB 111.8(16) . . ?
C6BA C3AB H3AC 109.3 . . ?
C6BA C3AB H3AD 109.3 . . ?
C8AB C3AB H3AC 109.3 . . ?
C8AB C3AB H3AD 109.3 . . ?
H3AC C3AB H3AD 107.9 . . ?
C6BA C1AB C7AB 111.0(14) . . ?
C6BA C1AB H1AA 109.4 . . ?
C6BA C1AB H1AB 109.4 . . ?
C7AB C1AB H1AA 109.4 . . ?
C7AB C1AB H1AB 109.4 . . ?
H1AA C1AB H1AB 108.0 . . ?
C8AB C0BB C7AB 110.6(17) . . ?
C8AB C0BB H0BC 109.5 . . ?
C8AB C0BB H0BD 109.5 . . ?
C7AB C0BB H0BC 109.5 . . ?
C7AB C0BB H0BD 109.5 . . ?
H0BC C0BB H0BD 108.1 . . ?
N0AA C0AA C1AA 169(4) . . ?
C1CA C2AA N3 166(4) . . ?
C3 C1 P2 110.6(4) . . ?
C5 C1 P2 110.7(4) . . ?
C5 C1 C3 108.0(5) . . ?
C14 C1 P2 109.6(4) . . ?
C14 C1 C3 108.7(5) . . ?
C14 C1 C5 109.2(5) . . ?
C4 C2 P1 109.1(4) . . ?
C7 C2 P1 110.7(4) . . ?
C7 C2 C4 109.9(5) . . ?
C7 C2 C8 109.5(5) . . ?
C8 C2 P1 109.5(4) . . ?
C8 C2 C4 108.1(5) . . ?
C1 C3 H3A 109.7 . . ?
C1 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C5BA C3 C1 109.9(5) . . ?
C5BA C3 H3A 109.7 . . ?
C5BA C3 H3B 109.7 . . ?
C2 C4 H4A 109.9 . . ?
C2 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C0DA C4 C2 108.9(5) . . ?
C0DA C4 H4A 109.9 . . ?
C0DA C4 H4B 109.9 . . ?
C1 C5 H5A 109.7 . . ?
C1 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C10 C5 C1 110.0(6) . . ?
C10 C5 H5A 109.7 . . ?
C10 C5 H5B 109.7 . . ?
C2 C7 H7A 109.8 . . ?
C2 C7 H7B 109.8 . . ?
C2 C7 C6 109.4(6) . . ?
H7A C7 H7B 108.2 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C2 C8 H8A 109.8 . . ?
C2 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C9CA C8 C2 109.6(5) . . ?
C9CA C8 H8A 109.8 . . ?
C9CA C8 H8B 109.8 . . ?
C5 C10 H10 109.2 . . ?
C7CA C10 C5 110.1(6) . . ?
C7CA C10 H10 109.2 . . ?
C7CA C10 C5CA 110.2(7) . . ?
C5CA C10 C5 108.8(6) . . ?
C5CA C10 H10 109.2 . . ?
C1 C14 H14A 109.7 . . ?
C1 C14 H14B 109.7 . . ?
C1 C14 C19 109.7(6) . . ?
H14A C14 H14B 108.2 . . ?
C19 C14 H14A 109.7 . . ?
C19 C14 H14B 109.7 . . ?
C14 C19 H19 109.7 . . ?
C14 C19 C5CA 109.6(7) . . ?
C6CA C19 C14 108.9(6) . . ?
C6CA C19 H19 109.7 . . ?
C6CA C19 C5CA 109.3(8) . . ?
C5CA C19 H19 109.7 . . ?
C3 C5BA H5BA 109.3 . . ?
C3 C5BA C7CA 108.6(6) . . ?
C7CA C5BA H5BA 109.3 . . ?
C6CA C5BA C3 109.9(6) . . ?
C6CA C5BA H5BA 109.3 . . ?
C6CA C5BA C7CA 110.3(7) . . ?
C4 C0DA H0DA 109.2 . . ?
C8CA C0DA C4 111.0(6) . . ?
C8CA C0DA H0DA 109.2 . . ?
C8CA C0DA C1DA 109.7(7) . . ?
C1DA C0DA C4 108.6(6) . . ?
C1DA C0DA H0DA 109.2 . . ?
C0DA C8CA H8CA 109.7 . . ?
C0DA C8CA H8CB 109.7 . . ?
C0DA C8CA C6 109.8(6) . . ?
H8CA C8CA H8CB 108.2 . . ?
C6 C8CA H8CA 109.7 . . ?
C6 C8CA H8CB 109.7 . . ?
C8 C9CA H9CA 109.5 . . ?
C1DA C9CA C8 108.2(6) . . ?
C1DA C9CA H9CA 109.5 . . ?
C9 C9CA C8 110.1(7) . . ?
C9 C9CA H9CA 109.5 . . ?
C9 C9CA C1DA 110.0(6) . . ?
C10 C7CA C5BA 109.3(6) . . ?
C10 C7CA H7CA 109.8 . . ?
C10 C7CA H7CB 109.8 . . ?
C5BA C7CA H7CA 109.8 . . ?
C5BA C7CA H7CB 109.8 . . ?
H7CA C7CA H7CB 108.3 . . ?
C7 C6 C8CA 109.5(6) . . ?
C7 C6 H6 109.9 . . ?
C8CA C6 H6 109.9 . . ?
C9 C6 C7 109.4(6) . . ?
C9 C6 C8CA 108.1(7) . . ?
C9 C6 H6 109.9 . . ?
C19 C6CA H6CA 109.6 . . ?
C19 C6CA H6CB 109.6 . . ?
C5BA C6CA C19 110.2(7) . . ?
C5BA C6CA H6CA 109.6 . . ?
C5BA C6CA H6CB 109.6 . . ?
H6CA C6CA H6CB 108.1 . . ?
C0DA C1DA C9CA 109.8(7) . . ?
C0DA C1DA H1DA 109.7 . . ?
C0DA C1DA H1DB 109.7 . . ?
C9CA C1DA H1DA 109.7 . . ?
C9CA C1DA H1DB 109.7 . . ?
H1DA C1DA H1DB 108.2 . . ?
C9CA C9 C6 110.7(7) . . ?
C9CA C9 H9A 109.5 . . ?
C9CA C9 H9B 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C10 C5CA C19 109.6(6) . . ?
C10 C5CA H5CA 109.8 . . ?
C10 C5CA H5CB 109.8 . . ?
C19 C5CA H5CA 109.8 . . ?
C19 C5CA H5CB 109.8 . . ?
H5CA C5CA H5CB 108.2 . . ?
C5AA N1AA C1BA 101.1(15) . . ?
C5AA N1AA C2BA 112.8(14) . . ?
C5AA N1AA C3BA 113.2(15) . . ?
C2BA N1AA C1BA 119.5(15) . . ?
C3BA N1AA C1BA 112.9(14) . . ?
C3BA N1AA C2BA 98.1(15) . . ?
C4BA C5AA N1AA 113.3(18) . . ?
C4DA C1BA N1AA 114.2(16) . . ?
C2CA C7BA C4BA 114.6(19) . . ?
C5AA C4BA C7BA 107.2(18) . . ?
C8BA C2BA N1AA 110.8(17) . . ?
C4CA C3BA N1AA 111.9(17) . . ?
C3DA C9BA C8BA 104.5(15) . . ?
C2BA C8BA C9BA 100.4(16) . . ?
C3BA C4CA C2DA 108.0(17) . . ?
C11 C2DA C4CA 99.1(13) . . ?
C6DA C5DA C4DA 111.4(15) . . ?
C1BA C4DA C5DA 97.9(14) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ch763pw_a
_database_code_depnum_ccdc_archive 'CCDC 1876743'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2017-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C84 H122 Co6 Mo10 N2 O58 P6), 4(C16 H34 N), 4(C2 H3 N)'
_chemical_formula_sum            'C240 H354 Co12 Mo20 N12 O116 P12'
_chemical_formula_weight         8260.93
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   29.7884(13)
_cell_length_b                   28.1953(12)
_cell_length_c                   19.9483(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.4630(10)
_cell_angle_gamma                90
_cell_volume                     16749.0(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0591 before and 0.0535 after correction. The Ratio of minimum to maximum transmission is 0.8991. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             8300
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            157139
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.783
_diffrn_reflns_theta_min         1.368
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10107
_reflns_number_total             16357
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_collection       ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.770
_refine_diff_density_min         -2.139
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         16357
_refine_ls_number_restraints     145
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.292
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0807P)²+355.1046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.2192
_refine_special_details          ?
_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
 C48-C49
 1.54 with sigma of 0.01
 C49-C50
 1.54 with sigma of 0.01
 C50-C51
 1.54 with sigma of 0.01
 C50-C52
 1.54 with sigma of 0.01
 C52-C53
 1.54 with sigma of 0.01
 C53-C54
 1.54 with sigma of 0.01
 C54-C48
 1.54 with sigma of 0.01
 C21-C26
 1.54 with sigma of 0.01
 C26_$1-C25_$1
 1.54 with sigma of 0.01
 N1-C1
 1.334 with sigma of 0.02
 N1-C5
 1.334 with sigma of 0.02
 C5-C4
 1.377 with sigma of 0.02
 C4-C3
 1.377 with sigma of 0.02
 C3-C2
 1.377 with sigma of 0.02
 C2-C1
 1.377 with sigma of 0.02
 N2-C32
 1.334 with sigma of 0.02
 N2-C28
 1.334 with sigma of 0.02
 C28-C29
 1.377 with sigma of 0.02
 C30-C29
 1.377 with sigma of 0.02
 C30-C31
 1.377 with sigma of 0.02
 C31-C32
 1.377 with sigma of 0.02
 C25_$1-C24_$1
 1.54 with sigma of 0.01
 C24-C23
 1.54 with sigma of 0.01
 C24-C27
 1.54 with sigma of 0.01
 C27-C25_$2
 1.54 with sigma of 0.02
 C27-C26_$2
 2.55 with sigma of 0.01
 C25-C27
 1.54 with sigma of 0.01
 C59-C57
 1.54 with sigma of 0.01
 C48-C53
 2.55 with sigma of 0.01
 C54-C52
 2.55 with sigma of 0.01
 C53-C50
 2.55 with sigma of 0.01
 C52-C49
 2.55 with sigma of 0.01
 C50-C48
 2.55 with sigma of 0.01
 C49-C51
 2.55 with sigma of 0.01
 C51-C52
 2.55 with sigma of 0.01
 C21-C25
 2.55 with sigma of 0.01
 C25-C23
 2.55 with sigma of 0.01
 N1-C4
 2.395 with sigma of 0.04
 N1-C2
 2.395 with sigma of 0.04
 C1-C3
 2.363 with sigma of 0.04
 C5-C3
 2.363 with sigma of 0.04
 C2-C4
 2.363 with sigma of 0.04
 C5-C1
 2.363 with sigma of 0.04
 N2-C31
 2.395 with sigma of 0.04
 N2-C29
 2.395 with sigma of 0.04
 C28-C32
 2.363 with sigma of 0.04
 C32-C30
 2.363 with sigma of 0.04
 C28-C30
 2.363 with sigma of 0.04
 C31-C29
 2.363 with sigma of 0.04
 C24-C27
 2.55 with sigma of 0.01
 C26_$1-C24_$1
 2.55 with sigma of 0.01
 C26-C27
 2.55 with sigma of 0.01
 C27-C24
 2.55 with sigma of 0.01
 C27-C24_$2
 2.55 with sigma of 0.01
3. Restrained planarity
 N1, C1, C2, C3, C4, C5
 with sigma of 0.01
 N2, C32, C31, C30, C29, C28
 with sigma of 0.01
4. Rigid bond restraints
 Co3, O29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Co3 \\sim O29: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O27) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq,
Uanis(C26) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C51) = Uanis(C48) = Uanis(C49) = Uanis(C54) = Uanis(C50) = Uanis(C52) =
Uanis(C53)
Uanis(C29) = Uanis(C30) = Uanis(C28) = Uanis(C31) = Uanis(C32)
Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5)
Uanis(C22) = Uanis(C26) = Uanis(C21) = Uanis(C25) = Uanis(C24) = Uanis(C23) =
Uanis(C27)
6. Rigid body (RIGU) restrains
 C67, C66, C65, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C68, C69, C70, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Fixed Sof: O10(0.5) H10A(0.5) H10B(0.5) N1(0.5) C1(0.5) H1(0.5) C2(0.5)
 H2(0.5) C3(0.5) H3(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5) H22A(0.5) H22B(0.5)
 O27(0.5) H27C(0.5) H27D(0.5) N2(0.5) H54A(0.5) H54B(0.5) C29(0.5) H29(0.5)
 C30(0.5) H30(0.5) C28(0.5) H28(0.5) C31(0.5) H31(0.5) C32(0.5) H32(0.5)
 H57(0.61084) H57A(0.38916) C58(0.61084) H58A(0.61084) H58B(0.61084)
 H58C(0.61084) C59(0.38916) H59A(0.38916) H59B(0.38916) H59C(0.38916)
8.a Rotating group:
 O10(H10A,H10B), O12(H12A,H12B), O27(H27C,H27D), O29(H29A,H29B)
8.b Ternary CH refined with riding coordinates:
 C8(H8), C10(H10), C13(H13), C25(H25), C23(H23), C50(H50), C53(H53), C37(H37),
 C35(H35), C40(H40)
8.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C7(H7A,H7B), C11(H11A,H11B), C9(H9A,H9B), C26(H26A,H26B),
 C15(H15A,H15B), C12(H12C,H12D), C14(H14A,H14B), C24(H24A,H24B), C27(H27A,H27B),
  C49(H49A,H49B), C54(H54A,H54B), C51(H51A,H51B), C52(H52A,H52B), C34(H34A,
 H34B), C39(H39A,H39B), C36(H36A,H36B), C38(H38A,H38B), C41(H41A,H41B),
 C42(H42A,H42B), C65(H65A,H65B), C55(H55A,H55B), C60(H60A,H60B), C64(H64A,H64B),
  C68(H68A,H68B), C56(H56A,H56B), C61(H61A,H61B), C62(H62A,H62B), C69(H69A,
 H69B), C70(H70A,H70B)
8.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C18(H18), C20(H20), C19(H19),
 C29(H29), C30(H30), C45(H45), C47(H47), C46(H46), C28(H28), C31(H31), C32(H32),
  C66(H66), C57(H57), C57(H57A)
8.e Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C71(H71A,H71B,H71C), C67(H67A,H67B,H67C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C73(H73A,H73B,H73C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo1 Mo 0.98258(4) 0.0000 -0.11875(5) 0.0355(3) Uani 1 2 d S T P . .
Mo3 Mo 1.03271(3) -0.10842(3) -0.21425(4) 0.0483(2) Uani 1 1 d . . . . .
Mo2 Mo 0.93839(3) -0.05852(4) -0.27027(4) 0.0560(3) Uani 1 1 d . . . . .
Co2 Co 1.09727(6) 0.0000 -0.01921(7) 0.0352(4) Uani 1 2 d S T P . .
Co1 Co 0.97884(5) -0.14813(5) -0.06934(7) 0.0487(3) Uani 1 1 d . . . . .
P2 P 1.08209(8) -0.11111(8) -0.06329(11) 0.0381(5) Uani 1 1 d . . . . .
P1 P 1.04280(13) 0.0000 -0.28228(15) 0.0504(9) Uani 1 2 d S T P . .
O8 O 1.10234(19) -0.0736(2) -0.0182(3) 0.0378(13) Uani 1 1 d . . . . .
O17 O 0.9344(3) 0.0000 -0.0715(4) 0.0371(19) Uani 1 2 d S T P . .
O10 O 1.1174(3) -0.0016(16) -0.1209(5) 0.043(4) Uani 0.5 1 d . . . A -1
H10A H 1.1163 -0.0308 -0.1358 0.065 Uiso 0.5 1 d GR . . A -1
H10B H 1.0973 0.0136 -0.1457 0.065 Uiso 0.5 1 d GR . . A -1
O6 O 1.0399(2) -0.1321(2) -0.0319(3) 0.0404(14) Uani 1 1 d . . . . .
O9 O 1.0300(3) 0.0000 -0.0664(4) 0.0358(19) Uani 1 2 d S T P A .
O7 O 1.07136(19) -0.0902(2) -0.1334(3) 0.0406(14) Uani 1 1 d . . . . .
O1 O 0.9829(2) -0.0524(2) -0.1699(3) 0.0431(15) Uani 1 1 d . . . . .
O5 O 1.0029(2) -0.1483(2) -0.1645(3) 0.0488(16) Uani 1 1 d . . . . .
O14 O 0.9159(3) 0.0000 -0.2358(4) 0.049(2) Uani 1 2 d S T P . .
O3 O 1.0595(2) -0.0438(3) -0.2439(3) 0.0501(17) Uani 1 1 d . . . . .
O2 O 0.9912(3) 0.0000 -0.2929(4) 0.056(3) Uani 1 2 d S T P . .
O12 O 0.9201(2) -0.1191(2) -0.0972(3) 0.0505(16) Uani 1 1 d . . . . .
H12A H 0.9140 -0.0953 -0.0704 0.076 Uiso 1 1 d GR . . . .
H12B H 0.9095 -0.1088 -0.1405 0.076 Uiso 1 1 d GR . . . .
O15 O 0.9049(2) -0.0968(3) -0.2276(3) 0.0580(19) Uani 1 1 d . . . . .
O13 O 1.0694(2) -0.1432(3) -0.2544(4) 0.062(2) Uani 1 1 d . . . . .
O4 O 0.9894(2) -0.0982(3) -0.2840(3) 0.0581(19) Uani 1 1 d . . . . .
O11 O 0.9792(2) -0.2183(3) -0.0486(4) 0.0559(18) Uani 1 1 d . . . . .
O16 O 0.9168(3) -0.0586(4) -0.3494(3) 0.082(3) Uani 1 1 d . . . . .
N1 N 1.1600(5) -0.0056(10) 0.0328(7) 0.060(6) Uani 0.5 1 d D . . A -1
C1 C 1.1649(6) 0.0157(8) 0.0949(9) 0.103(6) Uani 0.5 1 d D . . A -1
H1 H 1.1404 0.0325 0.1130 0.124 Uiso 0.5 1 calc R . . A -1
C2 C 1.2050(6) 0.0130(9) 0.1311(9) 0.103(6) Uani 0.5 1 d D . . A -1
H2 H 1.2084 0.0277 0.1738 0.124 Uiso 0.5 1 calc R . . A -1
C3 C 1.2407(6) -0.0120(9) 0.1029(9) 0.103(6) Uani 0.5 1 d D . . A -1
H3 H 1.2685 -0.0142 0.1272 0.124 Uiso 0.5 1 calc R . . A -1
C4 C 1.2364(7) -0.0331(9) 0.0418(10) 0.103(6) Uani 0.5 1 d D . . A -1
H4 H 1.2603 -0.0500 0.0220 0.124 Uiso 0.5 1 calc R . . A -1
C5 C 1.1948(6) -0.0281(9) 0.0108(10) 0.103(6) Uani 0.5 1 d D . . A -1
H5 H 1.1910 -0.0429 -0.0318 0.124 Uiso 0.5 1 calc R . . A -1
C22 C 1.1208(7) 0.0000 -0.3470(9) 0.123(3) Uani 1 2 d S TU P . .
H22A H 1.1293 0.0284 -0.3204 0.148 Uiso 0.5 1 calc R . . . .
H22B H 1.1293 -0.0284 -0.3204 0.148 Uiso 0.5 1 calc R . . . .
C7 C 1.1427(4) -0.1751(4) -0.0065(5) 0.055(3) Uani 1 1 d . . . . .
H7A H 1.1183 -0.1880 0.0211 0.066 Uiso 1 1 calc R . . . .
H7B H 1.1567 -0.1482 0.0181 0.066 Uiso 1 1 calc R . . . .
C8 C 1.1782(4) -0.2140(4) -0.0184(7) 0.066(3) Uani 1 1 d . . . . .
H8 H 1.1911 -0.2247 0.0258 0.079 Uiso 1 1 calc R . . . .
C16 C 1.0000 -0.2380(5) 0.0000 0.056(4) Uani 1 2 d S T P . .
C11 C 1.1011(4) -0.2012(4) -0.1099(6) 0.057(3) Uani 1 1 d . . . . .
H11A H 1.0880 -0.1912 -0.1537 0.068 Uiso 1 1 calc R . . . .
H11B H 1.0766 -0.2138 -0.0824 0.068 Uiso 1 1 calc R . . . .
C6 C 1.1232(3) -0.1578(3) -0.0740(5) 0.045(2) Uani 1 1 d . . . . .
C9 C 1.1561(4) -0.2561(4) -0.0537(7) 0.073(3) Uani 1 1 d . . . . .
H9A H 1.1787 -0.2814 -0.0602 0.087 Uiso 1 1 calc R . . . .
H9B H 1.1321 -0.2690 -0.0257 0.087 Uiso 1 1 calc R . . . .
C10 C 1.1366(4) -0.2408(4) -0.1209(6) 0.062(3) Uani 1 1 d . . . . .
H10 H 1.1221 -0.2685 -0.1441 0.075 Uiso 1 1 calc R . . . .
C26 C 1.0565(4) 0.0451(5) -0.4007(5) 0.123(3) Uani 1 1 d D U . . .
H26A H 1.0643 0.0736 -0.3738 0.148 Uiso 1 1 calc R . . . .
H26B H 1.0236 0.0452 -0.4095 0.148 Uiso 1 1 calc R . . . .
C15 C 1.2156(4) -0.1944(5) -0.0605(7) 0.076(4) Uani 1 1 d . . . . .
H15A H 1.2299 -0.1671 -0.0373 0.091 Uiso 1 1 calc R . . . .
H15B H 1.2387 -0.2191 -0.0668 0.091 Uiso 1 1 calc R . . . .
C13 C 1.1965(4) -0.1788(4) -0.1280(7) 0.068(3) Uani 1 1 d . . . . .
H13 H 1.2213 -0.1664 -0.1560 0.082 Uiso 1 1 calc R . . . .
C12 C 1.1739(4) -0.2206(4) -0.1638(7) 0.072(3) Uani 1 1 d . . . . .
H12C H 1.1964 -0.2456 -0.1723 0.087 Uiso 1 1 calc R . . . .
H12D H 1.1611 -0.2100 -0.2076 0.087 Uiso 1 1 calc R . . . .
C14 C 1.1618(3) -0.1397(3) -0.1175(5) 0.049(2) Uani 1 1 d . . . . .
H14A H 1.1495 -0.1291 -0.1616 0.059 Uiso 1 1 calc R . . . .
H14B H 1.1765 -0.1122 -0.0953 0.059 Uiso 1 1 calc R . . . .
C17 C 1.0000 -0.2905(6) 0.0000 0.071(5) Uani 1 2 d S T P . .
C18 C 1.0114(6) -0.3165(5) 0.0571(9) 0.108(6) Uani 1 1 d . . . . .
H18 H 1.0187 -0.3003 0.0976 0.130 Uiso 1 1 calc R . . . .
C21 C 1.0700(7) 0.0000 -0.3611(6) 0.123(3) Uani 1 2 d DS TU P . .
C25 C 1.0814(3) 0.0466(4) -0.4682(4) 0.123(3) Uani 1 1 d D U . . .
H25 H 1.0732 0.0751 -0.4957 0.148 Uiso 1 1 calc R . . . .
C20 C 1.0000 -0.3885(8) 0.0000 0.142(12) Uani 1 2 d S T P . .
H20 H 1.0000 -0.4222 0.0000 0.170 Uiso 1 2 calc RS T P . .
C19 C 1.0122(7) -0.3652(6) 0.0562(11) 0.141(8) Uani 1 1 d . . . . .
H19 H 1.0214 -0.3824 0.0952 0.169 Uiso 1 1 calc R . . . .
C24 C 1.1321(3) 0.0420(5) -0.4558(5) 0.123(3) Uani 1 1 d D U . . .
H24A H 1.1468 0.0392 -0.4996 0.148 Uiso 1 1 calc R . . . .
H24B H 1.1433 0.0714 -0.4339 0.148 Uiso 1 1 calc R . . . .
C23 C 1.1459(5) 0.0000 -0.4126(8) 0.123(3) Uani 1 2 d DS TU P . .
H23 H 1.1791 0.0000 -0.4037 0.148 Uiso 1 2 calc RS T P . .
C27 C 1.0745(5) 0.0000 -0.5071(6) 0.123(3) Uani 1 2 d DS TU P . .
H27A H 1.0952 0.0000 -0.5451 0.148 Uiso 1 2 calc RS T P . .
H27B H 1.0435 0.0000 -0.5264 0.148 Uiso 1 2 calc RS T P . .
Mo4 Mo 0.53303(4) 0.0000 0.38959(5) 0.0384(3) Uani 1 2 d S T P . .
Mo5 Mo 0.55457(3) -0.05815(3) 0.23397(4) 0.0497(2) Uani 1 1 d . . . . .
Mo6 Mo 0.61216(3) -0.10892(4) 0.35862(4) 0.0569(3) Uani 1 1 d . . . . .
Co4 Co 0.58647(6) 0.0000 0.56814(9) 0.0472(5) Uani 1 2 d S T P . .
Co3 Co 0.50922(6) -0.14570(7) 0.42684(9) 0.0762(5) Uani 1 1 d . U . . .
P4 P 0.59248(9) -0.11054(11) 0.52207(13) 0.0527(7) Uani 1 1 d . . . . .
P3 P 0.64697(12) 0.0000 0.31158(18) 0.0537(10) Uani 1 2 d S T P . .
O26 O 0.5493(3) 0.0000 0.4726(4) 0.0378(19) Uani 1 2 d S T P B .
O18 O 0.55441(19) -0.0533(2) 0.3516(3) 0.0425(15) Uani 1 1 d . . . . .
O34 O 0.4748(3) 0.0000 0.3843(4) 0.043(2) Uani 1 2 d S T P . .
O31 O 0.5218(3) 0.0000 0.2461(4) 0.048(2) Uani 1 2 d S T P . .
O19 O 0.6059(3) 0.0000 0.2621(4) 0.049(2) Uani 1 2 d S T P . .
O27 O 0.6435(3) 0.002(2) 0.5045(6) 0.058(5) Uani 0.5 1 d . U . B -1
H27C H 0.6497 -0.0276 0.4894 0.086 Uiso 0.5 1 d GR . . B -1
H27D H 0.6384 0.0192 0.4671 0.086 Uiso 0.5 1 d GR . . B -1
O24 O 0.6126(2) -0.0908(3) 0.4571(3) 0.0526(17) Uani 1 1 d . . . . .
O25 O 0.5879(2) -0.0710(3) 0.5728(3) 0.0562(18) Uani 1 1 d . . . . .
O21 O 0.6025(2) -0.0985(3) 0.2662(3) 0.0573(18) Uani 1 1 d . . . . .
O20 O 0.6476(2) -0.0443(3) 0.3559(3) 0.0569(19) Uani 1 1 d . . . . .
O32 O 0.5106(2) -0.0967(3) 0.2369(3) 0.0564(18) Uani 1 1 d . . . . .
O33 O 0.5674(2) -0.0557(3) 0.1519(3) 0.0602(19) Uani 1 1 d . . . . .
O23 O 0.5477(2) -0.1343(4) 0.5079(4) 0.079(3) Uani 1 1 d . . . . .
O22 O 0.5691(3) -0.1494(3) 0.3714(4) 0.070(2) Uani 1 1 d . . . . .
O29 O 0.4759(3) -0.1172(3) 0.3582(4) 0.084(3) Uani 1 1 d . U . . .
H29A H 0.4583 -0.0949 0.3741 0.125 Uiso 1 1 d GR . . . .
H29B H 0.4939 -0.1015 0.3316 0.125 Uiso 1 1 d GR . . . .
O30 O 0.6582(3) -0.1429(4) 0.3590(4) 0.087(3) Uani 1 1 d . . . . .
O28 O 0.5014(4) -0.2145(4) 0.4401(5) 0.108(4) Uani 1 1 d . . . . .
N2 N 0.6197(5) 0.0047(15) 0.6637(7) 0.083(8) Uani 0.5 1 d D . . B -1
C48 C 0.6952(4) 0.0000 0.2590(8) 0.119(3) Uani 1 2 d DS T P . .
C49 C 0.6964(3) 0.0462(5) 0.2174(6) 0.119(3) Uani 1 1 d D . . . .
H49A H 0.6982 0.0739 0.2478 0.143 Uiso 1 1 calc R . . . .
H49B H 0.6687 0.0490 0.1893 0.143 Uiso 1 1 calc R . . . .
C54 C 0.7377(5) 0.0000 0.3040(7) 0.119(3) Uani 1 2 d DS T P . .
H54A H 0.7377 -0.0284 0.3332 0.143 Uiso 0.5 1 calc R . . . .
H54B H 0.7377 0.0284 0.3332 0.143 Uiso 0.5 1 calc R . . . .
C50 C 0.7386(3) 0.0454(4) 0.1714(5) 0.119(3) Uani 1 1 d D . . . .
H50 H 0.7387 0.0742 0.1421 0.143 Uiso 1 1 calc R . . . .
C51 C 0.7362(5) 0.0000 0.1280(7) 0.119(3) Uani 1 2 d DS T P . .
H51A H 0.7078 0.0000 0.1011 0.143 Uiso 1 2 calc RS T P . .
H51B H 0.7614 0.0000 0.0966 0.143 Uiso 1 2 calc RS T P . .
C52 C 0.7813(3) 0.0445(5) 0.2173(6) 0.119(3) Uani 1 1 d D . . . .
H52A H 0.8084 0.0443 0.1896 0.143 Uiso 1 1 calc R . . . .
H52B H 0.7823 0.0734 0.2457 0.143 Uiso 1 1 calc R . . . .
C53 C 0.7808(4) 0.0000 0.2621(8) 0.119(3) Uani 1 2 d DS T P . .
H53 H 0.8078 0.0000 0.2928 0.143 Uiso 1 2 calc RS T P . .
C34 C 0.6330(7) -0.1996(5) 0.5186(8) 0.112(6) Uani 1 1 d . . . . .
H34A H 0.6412 -0.1931 0.4718 0.135 Uiso 1 1 calc R . . . .
H34B H 0.6026 -0.2139 0.5179 0.135 Uiso 1 1 calc R . . . .
C29 C 0.6170(8) 0.0319(11) 0.7794(11) 0.153(9) Uani 0.5 1 d D . . B -1
H29 H 0.5994 0.0413 0.8162 0.183 Uiso 0.5 1 calc R . . B -1
C33 C 0.6325(4) -0.1529(4) 0.5586(5) 0.057(3) Uani 1 1 d . . . . .
C30 C 0.6631(7) 0.0307(11) 0.7840(11) 0.153(9) Uani 0.5 1 d D . . B -1
H30 H 0.6786 0.0395 0.8244 0.183 Uiso 0.5 1 calc R . . B -1
C44 C 0.5000 -0.2854(7) 0.5000 0.078(5) Uani 1 2 d S T P . .
C39 C 0.7014(7) -0.1778(8) 0.6572(13) 0.143(9) Uani 1 1 d . . . . .
H39A H 0.7235 -0.2007 0.6760 0.172 Uiso 1 1 calc R . . . .
H39B H 0.7029 -0.1486 0.6848 0.172 Uiso 1 1 calc R . . . .
C36 C 0.6520(7) -0.2459(6) 0.6232(9) 0.117(6) Uani 1 1 d . . . . .
H36A H 0.6206 -0.2576 0.6223 0.140 Uiso 1 1 calc R . . . .
H36B H 0.6716 -0.2701 0.6447 0.140 Uiso 1 1 calc R . . . .
C38 C 0.6200(5) -0.1641(6) 0.6298(6) 0.091(5) Uani 1 1 d . . . . .
H38A H 0.5900 -0.1790 0.6303 0.110 Uiso 1 1 calc R . . . .
H38B H 0.6191 -0.1345 0.6564 0.110 Uiso 1 1 calc R . . . .
C37 C 0.6557(7) -0.1984(7) 0.6605(8) 0.114(6) Uani 1 1 d . . . . .
H37 H 0.6488 -0.2038 0.7086 0.137 Uiso 1 1 calc R . . . .
C41 C 0.6790(4) -0.1314(5) 0.5578(9) 0.094(5) Uani 1 1 d . . . . .
H41A H 0.6796 -0.1018 0.5845 0.112 Uiso 1 1 calc R . . . .
H41B H 0.6868 -0.1234 0.5112 0.112 Uiso 1 1 calc R . . . .
C43 C 0.5000 -0.2319(7) 0.5000 0.090(6) Uani 1 2 d S T P . .
C42 C 0.7122(8) -0.2116(8) 0.5480(12) 0.149(9) Uani 1 1 d . . . . .
H42A H 0.7190 -0.2050 0.5006 0.179 Uiso 1 1 calc R . . . .
H42B H 0.7355 -0.2333 0.5663 0.179 Uiso 1 1 calc R . . . .
C45 C 0.5016(6) -0.3092(6) 0.5638(8) 0.110(5) Uani 1 1 d . . . . .
H45 H 0.5027 -0.2922 0.6049 0.132 Uiso 1 1 calc R . . . .
C35 C 0.6674(9) -0.2347(7) 0.5514(10) 0.137(8) Uani 1 1 d . . . . .
H35 H 0.6677 -0.2647 0.5247 0.165 Uiso 1 1 calc R . . . .
C47 C 0.5000 -0.3815(9) 0.5000 0.155(14) Uani 1 2 d S T P . .
H47 H 0.5000 -0.4152 0.5000 0.185 Uiso 1 2 calc RS T P . .
C46 C 0.5016(8) -0.3566(7) 0.5618(9) 0.132(7) Uani 1 1 d . . . . .
H46 H 0.5026 -0.3740 0.6027 0.158 Uiso 1 1 calc R . . . .
C40 C 0.7132(6) -0.1660(8) 0.5869(15) 0.142(9) Uani 1 1 d . . . . .
H40 H 0.7440 -0.1518 0.5862 0.171 Uiso 1 1 calc R . . . .
C28 C 0.5974(7) 0.0186(13) 0.7187(10) 0.153(9) Uani 0.5 1 d D . . B -1
H28 H 0.5655 0.0193 0.7152 0.183 Uiso 0.5 1 calc R . . B -1
C31 C 0.6862(7) 0.0167(12) 0.7288(10) 0.153(9) Uani 0.5 1 d D . . B -1
H31 H 0.7181 0.0157 0.7312 0.183 Uiso 0.5 1 calc R . . B -1
C32 C 0.6640(6) 0.0039(14) 0.6694(10) 0.153(9) Uani 0.5 1 d D . . B -1
H32 H 0.6811 -0.0057 0.6321 0.183 Uiso 0.5 1 calc R . . B -1
N3 N 1.1248(4) -0.2412(4) 0.2273(6) 0.089(4) Uani 1 1 d . . . . .
C65 C 1.1349(6) -0.3022(6) 0.1307(10) 0.118(5) Uani 1 1 d . U . . .
H65A H 1.1514 -0.2789 0.1034 0.141 Uiso 1 1 calc R . . . .
H65B H 1.1028 -0.3014 0.1167 0.141 Uiso 1 1 calc R . . . .
C55 C 1.1490(4) -0.2016(5) 0.1891(7) 0.080(4) Uani 1 1 d . . . . .
H55A H 1.1406 -0.2041 0.1409 0.096 Uiso 1 1 calc R . . . .
H55B H 1.1383 -0.1705 0.2052 0.096 Uiso 1 1 calc R . . . .
C60 C 1.0753(4) -0.2331(5) 0.2139(7) 0.086(4) Uani 1 1 d . . . . .
H60A H 1.0675 -0.2014 0.2315 0.103 Uiso 1 1 calc R . . . .
H60B H 1.0700 -0.2322 0.1647 0.103 Uiso 1 1 calc R . . . .
C64 C 1.1404(5) -0.2905(5) 0.2051(9) 0.096(4) Uani 1 1 d . U . . .
H64A H 1.1726 -0.2939 0.2180 0.115 Uiso 1 1 calc R . . . .
H64B H 1.1237 -0.3145 0.2307 0.115 Uiso 1 1 calc R . . . .
C68 C 1.1351(5) -0.2372(6) 0.3015(8) 0.100(5) Uani 1 1 d . U . . .
H68A H 1.1171 -0.2614 0.3248 0.120 Uiso 1 1 calc R . . . .
H68B H 1.1672 -0.2453 0.3094 0.120 Uiso 1 1 calc R . . . .
C56 C 1.1999(5) -0.2031(6) 0.1967(8) 0.098(5) Uani 1 1 d . . . . .
H56A H 1.2088 -0.2023 0.2448 0.117 Uiso 1 1 calc R . . . .
H56B H 1.2114 -0.2329 0.1773 0.117 Uiso 1 1 calc R . . . .
C61 C 1.0438(4) -0.2685(5) 0.2427(9) 0.100(5) Uani 1 1 d . . . . .
H61A H 1.0506 -0.2725 0.2912 0.120 Uiso 1 1 calc R . . . .
H61B H 1.0477 -0.2996 0.2205 0.120 Uiso 1 1 calc R . . . .
C62 C 0.9954(4) -0.2516(5) 0.2321(8) 0.089(4) Uani 1 1 d . . . . .
H62A H 0.9913 -0.2215 0.2569 0.107 Uiso 1 1 calc R . . . .
H62B H 0.9898 -0.2450 0.1839 0.107 Uiso 1 1 calc R . . . .
C69 C 1.1265(8) -0.1906(7) 0.3326(8) 0.140(8) Uani 1 1 d . U . . .
H69A H 1.0942 -0.1826 0.3275 0.168 Uiso 1 1 calc R . . . .
H69B H 1.1441 -0.1658 0.3101 0.168 Uiso 1 1 calc R . . . .
C63 C 0.9620(5) -0.2864(7) 0.2548(12) 0.148(9) Uani 1 1 d . . . . .
H63A H 0.9632 -0.3148 0.2267 0.223 Uiso 1 1 calc GR . . . .
H63B H 0.9319 -0.2725 0.2513 0.223 Uiso 1 1 calc GR . . . .
H63C H 0.9688 -0.2950 0.3016 0.223 Uiso 1 1 calc GR . . . .
C71 C 1.1461(10) -0.1487(8) 0.4372(10) 0.184(12) Uani 1 1 d . U . . .
H71A H 1.1698 -0.1313 0.4146 0.277 Uiso 1 1 calc GR . . . .
H71B H 1.1547 -0.1531 0.4845 0.277 Uiso 1 1 calc GR . . . .
H71C H 1.1180 -0.1306 0.4338 0.277 Uiso 1 1 calc GR . . . .
C70 C 1.1400(11) -0.1927(9) 0.4068(10) 0.198(13) Uani 1 1 d . U . . .
H70A H 1.1166 -0.2103 0.4309 0.237 Uiso 1 1 calc R . . . .
H70B H 1.1683 -0.2110 0.4117 0.237 Uiso 1 1 calc R . . . .
C66 C 1.1548(7) -0.3535(6) 0.1213(13) 0.142(7) Uani 1 1 d . U . . .
H66 H 1.1668 -0.3726 0.1566 0.170 Uiso 1 1 calc R . . . .
C67 C 1.1523(9) -0.3673(8) 0.0519(14) 0.180(10) Uani 1 1 d . U . . .
H67A H 1.1724 -0.3473 0.0260 0.271 Uiso 1 1 calc GR . . . .
H67B H 1.1214 -0.3635 0.0347 0.271 Uiso 1 1 calc GR . . . .
H67C H 1.1613 -0.4006 0.0477 0.271 Uiso 1 1 calc GR . . . .
C57 C 1.2199(6) -0.1612(6) 0.1612(9) 0.102(5) Uani 1 1 d D . . . .
H57 H 1.2342 -0.1635 0.1192 0.122 Uiso 0.6108 1 calc R . . C 1
H57A H 1.2004 -0.1430 0.1329 0.122 Uiso 0.3892 1 calc R . . D 2
C58 C 1.2155(8) -0.1208(8) 0.1947(14) 0.092(7) Uani 0.6108 1 d . . . E 1
H58A H 1.1848 -0.1183 0.2110 0.138 Uiso 0.6108 1 calc GR . . E 1
H58B H 1.2215 -0.0940 0.1649 0.138 Uiso 0.6108 1 calc GR . . E 1
H58C H 1.2369 -0.1202 0.2328 0.138 Uiso 0.6108 1 calc GR . . E 1
C59 C 1.2690(7) -0.1456(17) 0.167(2) 0.118(16) Uani 0.3892 1 d D . . E 2
H59A H 1.2829 -0.1591 0.2076 0.176 Uiso 0.3892 1 calc GR . . E 2
H59B H 1.2705 -0.1109 0.1688 0.176 Uiso 0.3892 1 calc GR . . E 2
H59C H 1.2851 -0.1569 0.1276 0.176 Uiso 0.3892 1 calc GR . . E 2
N4 N 0.7448(4) -0.1948(5) 0.2856(7) 0.101(4) Uani 1 1 d . . . F 2
C72 C 0.7543(5) -0.1697(6) 0.3252(8) 0.083(4) Uani 1 1 d . . . F 2
C73 C 0.7649(7) -0.1365(6) 0.3800(10) 0.136(8) Uani 1 1 d . . . F 2
H73A H 0.7488 -0.1066 0.3721 0.203 Uiso 1 1 calc GR . . F 2
H73B H 0.7973 -0.1305 0.3819 0.203 Uiso 1 1 calc GR . . F 2
H73C H 0.7556 -0.1503 0.4225 0.203 Uiso 1 1 calc GR . . F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O17 1.737(8) . ?
Mo1 O9 1.736(8) . ?
Mo1 O1 1.796(6) 6 ?
Mo1 O1 1.796(6) . ?
Mo3 O7 2.025(6) . ?
Mo3 O1 2.355(6) . ?
Mo3 O5 1.755(7) . ?
Mo3 O3 2.080(7) . ?
Mo3 O13 1.687(7) . ?
Mo3 O4 1.894(7) . ?
Mo2 O1 2.379(6) . ?
Mo2 O14 1.915(4) . ?
Mo2 O2 2.332(7) . ?
Mo2 O15 1.712(8) . ?
Mo2 O4 1.913(7) . ?
Mo2 O16 1.690(7) . ?
Co2 O8 2.081(6) 6 ?
Co2 O8 2.080(6) . ?
Co2 O17 2.062(8) 5_755 ?
Co2 O10 2.131(9) . ?
Co2 O9 2.191(8) . ?
Co2 N1 2.119(13) . ?
Co1 O6 2.000(6) . ?
Co1 O6 2.157(6) 2_755 ?
Co1 O5 2.047(6) . ?
Co1 O12 1.998(7) . ?
Co1 O11 2.020(7) . ?
P2 O8 1.505(6) . ?
P2 O6 1.537(6) . ?
P2 O7 1.543(6) . ?
P2 C6 1.814(10) . ?
P1 O3 1.529(7) . ?
P1 O3 1.529(7) 6 ?
P1 O2 1.546(10) . ?
P1 C21 1.788(13) . ?
O17 Co2 2.062(8) 5_755 ?
O10 H10A 0.8769 . ?
O10 H10B 0.8777 . ?
O6 Co1 2.157(6) 2_755 ?
O14 Mo2 1.915(4) 6 ?
O2 Mo2 2.332(7) 6 ?
O12 H12A 0.8784 . ?
O12 H12B 0.9578 . ?
O11 C16 1.267(9) . ?
N1 C1 1.380(16) . ?
N1 C5 1.302(16) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.403(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.361(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(17) . ?
C5 H5 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.53(3) . ?
C22 C23 1.52(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.548(14) . ?
C7 C6 1.532(14) . ?
C8 H8 1.0000 . ?
C8 C9 1.519(17) . ?
C8 C15 1.517(17) . ?
C16 O11 1.267(9) 2_755 ?
C16 C17 1.48(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C6 1.555(14) . ?
C11 C10 1.555(14) . ?
C6 C14 1.546(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.510(17) . ?
C10 H10 1.0000 . ?
C10 C12 1.531(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C21 1.545(9) . ?
C26 C25 1.555(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C13 1.513(18) . ?
C13 H13 1.0000 . ?
C13 C12 1.525(16) . ?
C13 C14 1.530(14) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C17 C18 1.390(17) 2_755 ?
C17 C18 1.390(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.37(2) . ?
C21 C26 1.545(9) 6 ?
C25 H25 1.0000 . ?
C25 C24 1.531(8) . ?
C25 C27 1.537(8) . ?
C20 H20 0.9500 . ?
C20 C19 1.34(2) 2_755 ?
C20 C19 1.34(2) . ?
C19 H19 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.515(9) . ?
C23 C24 1.515(9) 6 ?
C23 H23 1.0000 . ?
C27 C25 1.537(8) 6 ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
Mo4 O26 1.713(8) . ?
Mo4 O18 1.805(6) . ?
Mo4 O18 1.805(6) 6 ?
Mo4 O34 1.734(8) . ?
Mo5 O18 2.352(6) . ?
Mo5 O31 1.926(5) . ?
Mo5 O19 2.302(6) . ?
Mo5 O21 1.924(7) . ?
Mo5 O32 1.705(7) . ?
Mo5 O33 1.692(7) . ?
Mo6 O18 2.330(6) . ?
Mo6 O24 2.029(6) . ?
Mo6 O21 1.883(7) . ?
Mo6 O20 2.108(8) . ?
Mo6 O22 1.740(8) . ?
Mo6 O30 1.672(8) . ?
Co4 O26 2.180(8) . ?
Co4 O34 2.080(8) 5_656 ?
Co4 O27 2.147(10) . ?
Co4 O25 2.005(7) 6 ?
Co4 O25 2.005(7) . ?
Co4 N2 2.129(13) . ?
Co3 Co3 2.984(4) 2_656 ?
Co3 O23 1.984(7) . ?
Co3 O23 2.188(7) 2_656 ?
Co3 O22 2.126(9) . ?
Co3 O29 1.854(10) . ?
Co3 O28 1.971(12) . ?
P4 O24 1.546(7) . ?
P4 O25 1.513(8) . ?
P4 O23 1.513(8) . ?
P4 C33 1.826(11) . ?
P3 O19 1.552(10) . ?
P3 O20 1.530(8) . ?
P3 O20 1.530(8) 6 ?
P3 C48 1.800(11) . ?
O34 Co4 2.080(8) 5_656 ?
O31 Mo5 1.926(5) 6 ?
O19 Mo5 2.302(6) 6 ?
O27 H27C 0.9032 . ?
O27 H27D 0.9025 . ?
O23 Co3 2.188(7) 2_656 ?
O29 H29A 0.8828 . ?
O29 H29B 0.8823 . ?
O28 C43 1.293(11) . ?
N2 C28 1.355(16) . ?
N2 C32 1.323(16) . ?
C48 C49 1.545(9) . ?
C48 C49 1.545(9) 6 ?
C48 C54 1.535(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.573(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.549(9) . ?
C50 H50 1.0000 . ?
C50 C51 1.546(9) . ?
C50 C52 1.549(8) . ?
C51 C50 1.546(9) 6 ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.542(8) . ?
C53 C52 1.542(8) 6 ?
C53 H53 1.0000 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.538(16) . ?
C34 C35 1.56(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(17) . ?
C29 C28 1.383(17) . ?
C33 C38 1.510(16) . ?
C33 C41 1.515(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(17) . ?
C44 C43 1.51(3) . ?
C44 C45 1.437(19) . ?
C44 C45 1.437(19) 2_656 ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C37 1.48(3) . ?
C39 C40 1.49(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.54(2) . ?
C36 C35 1.55(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.552(17) . ?
C37 H37 1.0000 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.52(2) . ?
C43 O28 1.293(11) 2_656 ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C35 1.49(3) . ?
C42 C40 1.50(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.34(2) . ?
C35 H35 1.0000 . ?
C47 H47 0.9500 . ?
C47 C46 1.42(2) 2_656 ?
C47 C46 1.42(2) . ?
C46 H46 0.9500 . ?
C40 H40 1.0000 . ?
C28 H28 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.389(16) . ?
C32 H32 0.9500 . ?
N3 C55 1.541(15) . ?
N3 C60 1.508(15) . ?
N3 C64 1.536(19) . ?
N3 C68 1.507(18) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C64 1.52(2) . ?
C65 C66 1.58(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.520(18) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.495(17) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.48(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.509(19) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.529(18) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.48(2) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.52(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C71 C70 1.39(3) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C66 H66 0.9500 . ?
C66 C67 1.44(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C57 H57 0.9500 . ?
C57 H57A 0.9500 . ?
C57 C58 1.33(3) . ?
C57 C59 1.528(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
N4 C72 1.092(17) . ?
C72 C73 1.47(2) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O17 Mo1 O1 109.0(2) . . ?
O17 Mo1 O1 109.0(2) . 6 ?
O9 Mo1 O17 110.1(3) . . ?
O9 Mo1 O1 109.0(2) . 6 ?
O9 Mo1 O1 109.0(2) . . ?
O1 Mo1 O1 110.7(4) 6 . ?
O7 Mo3 O1 83.2(2) . . ?
O7 Mo3 O3 77.9(2) . . ?
O5 Mo3 O7 89.9(3) . . ?
O5 Mo3 O1 83.4(3) . . ?
O5 Mo3 O3 157.6(3) . . ?
O5 Mo3 O4 99.6(3) . . ?
O3 Mo3 O1 76.6(2) . . ?
O13 Mo3 O7 99.4(3) . . ?
O13 Mo3 O1 172.2(3) . . ?
O13 Mo3 O5 103.9(4) . . ?
O13 Mo3 O3 96.7(3) . . ?
O13 Mo3 O4 100.2(3) . . ?
O4 Mo3 O7 155.4(3) . . ?
O4 Mo3 O1 75.5(2) . . ?
O4 Mo3 O3 85.2(3) . . ?
O14 Mo2 O1 80.1(3) . . ?
O14 Mo2 O2 72.8(3) . . ?
O2 Mo2 O1 75.4(2) . . ?
O15 Mo2 O1 86.9(3) . . ?
O15 Mo2 O14 98.7(3) . . ?
O15 Mo2 O2 161.3(3) . . ?
O15 Mo2 O4 100.2(3) . . ?
O4 Mo2 O1 74.6(2) . . ?
O4 Mo2 O14 147.3(3) . . ?
O4 Mo2 O2 81.0(3) . . ?
O16 Mo2 O1 167.7(3) . . ?
O16 Mo2 O14 102.0(4) . . ?
O16 Mo2 O2 93.6(4) . . ?
O16 Mo2 O15 104.5(4) . . ?
O16 Mo2 O4 98.7(4) . . ?
O8 Co2 O8 171.6(3) . 6 ?
O8 Co2 O10 88.1(12) . . ?
O8 Co2 O10 90.5(12) 6 . ?
O8 Co2 O9 93.98(16) 6 . ?
O8 Co2 O9 93.98(16) . . ?
O8 Co2 N1 81.9(8) . . ?
O8 Co2 N1 90.4(8) 6 . ?
O17 Co2 O8 91.50(16) 5_755 . ?
O17 Co2 O8 91.50(16) 5_755 6 ?
O17 Co2 O10 169.0(4) 5_755 . ?
O17 Co2 O9 86.7(3) 5_755 . ?
O17 Co2 N1 89.3(5) 5_755 . ?
O10 Co2 O9 82.4(3) . . ?
N1 Co2 O10 101.5(5) . . ?
N1 Co2 O9 174.2(7) . . ?
O6 Co1 O6 81.8(3) . 2_755 ?
O6 Co1 O5 90.6(2) . . ?
O6 Co1 O11 98.3(3) . . ?
O5 Co1 O6 167.0(2) . 2_755 ?
O12 Co1 O6 142.5(3) . . ?
O12 Co1 O6 85.9(2) . 2_755 ?
O12 Co1 O5 93.9(3) . . ?
O12 Co1 O11 117.2(3) . . ?
O11 Co1 O6 90.7(3) . 2_755 ?
O11 Co1 O5 100.8(3) . . ?
O8 P2 O6 110.3(3) . . ?
O8 P2 O7 110.1(4) . . ?
O8 P2 C6 108.6(4) . . ?
O6 P2 O7 111.3(3) . . ?
O6 P2 C6 109.2(4) . . ?
O7 P2 C6 107.2(4) . . ?
O3 P1 O3 107.7(5) . 6 ?
O3 P1 O2 112.2(3) . . ?
O3 P1 O2 112.2(3) 6 . ?
O3 P1 C21 107.0(4) . . ?
O3 P1 C21 107.0(4) 6 . ?
O2 P1 C21 110.6(7) . . ?
P2 O8 Co2 131.9(4) . . ?
Mo1 O17 Co2 151.6(4) . 5_755 ?
Co2 O10 H10A 109.5 . . ?
Co2 O10 H10B 108.7 . . ?
H10A O10 H10B 104.5 . . ?
Co1 O6 Co1 92.7(2) . 2_755 ?
P2 O6 Co1 134.1(4) . 2_755 ?
P2 O6 Co1 132.9(4) . . ?
Mo1 O9 Co2 168.4(4) . . ?
P2 O7 Mo3 136.5(4) . . ?
Mo1 O1 Mo3 141.1(3) . . ?
Mo1 O1 Mo2 121.8(3) . . ?
Mo3 O1 Mo2 88.75(19) . . ?
Mo3 O5 Co1 135.8(3) . . ?
Mo2 O14 Mo2 119.0(4) 6 . ?
P1 O3 Mo3 136.7(4) . . ?
Mo2 O2 Mo2 90.1(3) 6 . ?
P1 O2 Mo2 130.3(2) . . ?
P1 O2 Mo2 130.3(2) . 6 ?
Co1 O12 H12A 109.6 . . ?
Co1 O12 H12B 129.9 . . ?
H12A O12 H12B 104.5 . . ?
Mo3 O4 Mo2 120.8(3) . . ?
C16 O11 Co1 125.9(8) . . ?
C1 N1 Co2 118.7(13) . . ?
C5 N1 Co2 124.8(13) . . ?
C5 N1 C1 116.5(14) . . ?
N1 C1 H1 119.5 . . ?
N1 C1 C2 121.1(16) . . ?
C2 C1 H1 119.5 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.1(16) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.7(16) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 122.6 . . ?
C3 C4 C5 114.7(17) . . ?
C5 C4 H4 122.6 . . ?
N1 C5 C4 127.9(18) . . ?
N1 C5 H5 116.1 . . ?
C4 C5 H5 116.1 . . ?
H22A C22 H22B 108.1 . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C23 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C23 C22 C21 110.2(14) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C6 C7 C8 109.6(9) . . ?
C7 C8 H8 109.1 . . ?
C9 C8 C7 109.6(10) . . ?
C9 C8 H8 109.1 . . ?
C15 C8 C7 109.9(10) . . ?
C15 C8 H8 109.1 . . ?
C15 C8 C9 110.0(11) . . ?
O11 C16 O11 127.9(14) 2_755 . ?
O11 C16 C17 116.1(7) . . ?
O11 C16 C17 116.1(7) 2_755 . ?
H11A C11 H11B 108.1 . . ?
C6 C11 H11A 109.6 . . ?
C6 C11 H11B 109.6 . . ?
C6 C11 C10 110.4(9) . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C7 C6 P2 111.7(7) . . ?
C7 C6 C11 107.5(8) . . ?
C7 C6 C14 109.1(8) . . ?
C11 C6 P2 110.3(7) . . ?
C14 C6 P2 109.9(7) . . ?
C14 C6 C11 108.2(8) . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C8 110.0(10) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C11 C10 H10 109.9 . . ?
C9 C10 C11 109.1(9) . . ?
C9 C10 H10 109.9 . . ?
C9 C10 C12 109.5(11) . . ?
C12 C10 C11 108.5(9) . . ?
C12 C10 H10 109.9 . . ?
H26A C26 H26B 108.2 . . ?
C21 C26 H26A 109.7 . . ?
C21 C26 H26B 109.7 . . ?
C21 C26 C25 109.9(7) . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C8 C15 H15A 109.8 . . ?
C8 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C13 C15 C8 109.6(10) . . ?
C13 C15 H15A 109.8 . . ?
C13 C15 H15B 109.8 . . ?
C15 C13 H13 109.5 . . ?
C15 C13 C12 110.1(11) . . ?
C15 C13 C14 109.1(9) . . ?
C12 C13 H13 109.5 . . ?
C12 C13 C14 109.2(9) . . ?
C14 C13 H13 109.5 . . ?
C10 C12 H12C 109.6 . . ?
C10 C12 H12D 109.6 . . ?
C13 C12 C10 110.1(10) . . ?
C13 C12 H12C 109.6 . . ?
C13 C12 H12D 109.6 . . ?
H12C C12 H12D 108.2 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
C13 C14 C6 110.7(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C18 C17 C16 121.9(9) 2_755 . ?
C18 C17 C16 121.9(9) . . ?
C18 C17 C18 116.2(18) . 2_755 ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.5(16) . . ?
C19 C18 H18 119.3 . . ?
C22 C21 P1 107.8(11) . . ?
C22 C21 C26 109.7(10) . 6 ?
C22 C21 C26 109.7(10) . . ?
C26 C21 P1 109.3(8) 6 . ?
C26 C21 P1 109.3(8) . . ?
C26 C21 C26 110.8(15) 6 . ?
C26 C25 H25 112.5 . . ?
C24 C25 C26 110.4(6) . . ?
C24 C25 H25 112.5 . . ?
C24 C25 C27 97.4(5) . . ?
C27 C25 C26 110.7(7) . . ?
C27 C25 H25 112.5 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 H20 119.3 2_755 . ?
C19 C20 C19 121(2) . 2_755 ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(19) . . ?
C20 C19 H19 120.2 . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C23 C24 C25 114.2(8) . . ?
C23 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C22 C23 H23 110.7 . . ?
C24 C23 C22 110.9(9) . . ?
C24 C23 C22 110.9(9) 6 . ?
C24 C23 C24 102.8(14) 6 . ?
C24 C23 H23 110.7 . . ?
C24 C23 H23 110.7 6 . ?
C25 C27 C25 117.5(10) . 6 ?
C25 C27 H27A 107.9 6 . ?
C25 C27 H27A 107.9 . . ?
C25 C27 H27B 107.9 6 . ?
C25 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
O26 Mo4 O18 108.1(2) . . ?
O26 Mo4 O18 108.1(2) . 6 ?
O26 Mo4 O34 108.5(4) . . ?
O18 Mo4 O18 112.6(4) . 6 ?
O34 Mo4 O18 109.7(2) . 6 ?
O34 Mo4 O18 109.7(2) . . ?
O31 Mo5 O18 79.1(3) . . ?
O31 Mo5 O19 72.5(3) . . ?
O19 Mo5 O18 74.5(3) . . ?
O21 Mo5 O18 73.9(2) . . ?
O21 Mo5 O31 146.7(3) . . ?
O21 Mo5 O19 81.8(3) . . ?
O32 Mo5 O18 88.9(3) . . ?
O32 Mo5 O31 98.4(3) . . ?
O32 Mo5 O19 162.2(3) . . ?
O32 Mo5 O21 100.2(3) . . ?
O33 Mo5 O18 165.9(3) . . ?
O33 Mo5 O31 102.4(4) . . ?
O33 Mo5 O19 92.4(3) . . ?
O33 Mo5 O21 99.4(3) . . ?
O33 Mo5 O32 104.6(3) . . ?
O24 Mo6 O18 82.8(2) . . ?
O24 Mo6 O20 79.4(3) . . ?
O21 Mo6 O18 75.1(3) . . ?
O21 Mo6 O24 155.0(3) . . ?
O21 Mo6 O20 84.5(3) . . ?
O20 Mo6 O18 77.6(2) . . ?
O22 Mo6 O18 84.5(3) . . ?
O22 Mo6 O24 90.6(3) . . ?
O22 Mo6 O21 98.7(3) . . ?
O22 Mo6 O20 160.5(3) . . ?
O30 Mo6 O18 171.9(4) . . ?
O30 Mo6 O24 98.9(3) . . ?
O30 Mo6 O21 101.4(4) . . ?
O30 Mo6 O20 94.9(4) . . ?
O30 Mo6 O22 103.3(5) . . ?
O34 Co4 O26 88.1(3) 5_656 . ?
O34 Co4 O27 170.8(6) 5_656 . ?
O34 Co4 N2 89.1(5) 5_656 . ?
O27 Co4 O26 82.8(4) . . ?
O25 Co4 O26 92.8(2) 6 . ?
O25 Co4 O26 92.8(2) . . ?
O25 Co4 O34 89.8(2) 6 5_656 ?
O25 Co4 O34 89.8(2) . 5_656 ?
O25 Co4 O27 89.3(18) 6 . ?
O25 Co4 O27 92.0(18) . . ?
O25 Co4 O25 174.3(4) 6 . ?
O25 Co4 N2 90.7(12) . . ?
O25 Co4 N2 83.6(12) 6 . ?
N2 Co4 O26 175.5(9) . . ?
N2 Co4 O27 99.8(5) . . ?
O23 Co3 Co3 47.2(2) . 2_656 ?
O23 Co3 Co3 41.66(19) 2_656 2_656 ?
O23 Co3 O23 86.1(3) . 2_656 ?
O23 Co3 O22 87.5(3) . . ?
O22 Co3 Co3 133.4(2) . 2_656 ?
O22 Co3 O23 172.1(3) . 2_656 ?
O29 Co3 Co3 127.9(3) . 2_656 ?
O29 Co3 O23 145.0(4) . . ?
O29 Co3 O23 88.2(3) . 2_656 ?
O29 Co3 O22 94.4(3) . . ?
O29 Co3 O28 117.6(4) . . ?
O28 Co3 Co3 81.0(3) . 2_656 ?
O28 Co3 O23 96.7(4) . . ?
O28 Co3 O23 88.2(4) . 2_656 ?
O28 Co3 O22 97.2(4) . . ?
O24 P4 C33 107.9(5) . . ?
O25 P4 O24 109.8(4) . . ?
O25 P4 C33 106.5(4) . . ?
O23 P4 O24 111.2(4) . . ?
O23 P4 O25 110.9(5) . . ?
O23 P4 C33 110.3(6) . . ?
O19 P3 C48 104.9(7) . . ?
O20 P3 O19 111.5(3) . . ?
O20 P3 O19 111.5(3) 6 . ?
O20 P3 O20 109.4(6) . 6 ?
O20 P3 C48 109.8(4) 6 . ?
O20 P3 C48 109.8(4) . . ?
Mo4 O26 Co4 165.9(5) . . ?
Mo4 O18 Mo5 118.5(3) . . ?
Mo4 O18 Mo6 143.4(3) . . ?
Mo6 O18 Mo5 90.0(2) . . ?
Mo4 O34 Co4 149.3(5) . 5_656 ?
Mo5 O31 Mo5 116.7(5) . 6 ?
Mo5 O19 Mo5 90.8(3) 6 . ?
P3 O19 Mo5 131.5(2) . 6 ?
P3 O19 Mo5 131.5(2) . . ?
Co4 O27 H27C 110.4 . . ?
Co4 O27 H27D 112.5 . . ?
H27C O27 H27D 104.7 . . ?
P4 O24 Mo6 136.7(5) . . ?
P4 O25 Co4 135.0(4) . . ?
Mo6 O21 Mo5 120.8(3) . . ?
P3 O20 Mo6 136.1(4) . . ?
Co3 O23 Co3 91.2(3) . 2_656 ?
P4 O23 Co3 135.4(5) . . ?
P4 O23 Co3 130.3(5) . 2_656 ?
Mo6 O22 Co3 132.5(4) . . ?
Co3 O29 H29A 110.8 . . ?
Co3 O29 H29B 109.7 . . ?
H29A O29 H29B 103.7 . . ?
C43 O28 Co3 120.3(12) . . ?
C28 N2 Co4 121.1(12) . . ?
C32 N2 Co4 121.0(12) . . ?
C32 N2 C28 116.4(15) . . ?
C49 C48 P3 110.1(5) . . ?
C49 C48 P3 110.1(5) 6 . ?
C49 C48 C49 114.9(15) . 6 ?
C54 C48 P3 108.5(10) . . ?
C54 C48 C49 106.4(8) . . ?
C54 C48 C49 106.4(7) . 6 ?
C48 C49 H49A 109.8 . . ?
C48 C49 H49B 109.8 . . ?
C48 C49 C50 109.4(7) . . ?
H49A C49 H49B 108.2 . . ?
C50 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
C48 C54 H54A 109.3 . . ?
C48 C54 H54B 109.3 . . ?
C48 C54 C53 111.5(8) . . ?
H54A C54 H54B 108.0 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
C49 C50 H50 110.1 . . ?
C51 C50 C49 108.2(7) . . ?
C51 C50 H50 110.1 . . ?
C51 C50 C52 110.1(8) . . ?
C52 C50 C49 108.1(6) . . ?
C52 C50 H50 110.1 . . ?
C50 C51 C50 111.7(12) 6 . ?
C50 C51 H51A 109.3 6 . ?
C50 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C50 C51 H51B 109.3 6 . ?
H51A C51 H51B 107.9 . . ?
C50 C52 H52A 109.8 . . ?
C50 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 C50 109.6(7) . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
C54 C53 H53 109.6 . . ?
C52 C53 C54 109.5(5) . . ?
C52 C53 C54 109.5(5) 6 . ?
C52 C53 C52 109.1(14) 6 . ?
C52 C53 H53 109.6 . . ?
C52 C53 H53 109.6 6 . ?
H34A C34 H34B 108.2 . . ?
C33 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C33 C34 C35 109.9(12) . . ?
C35 C34 H34A 109.7 . . ?
C35 C34 H34B 109.7 . . ?
C30 C29 H29 121.6 . . ?
C30 C29 C28 116.8(19) . . ?
C28 C29 H29 121.6 . . ?
C34 C33 P4 111.6(9) . . ?
C38 C33 P4 109.8(8) . . ?
C38 C33 C34 108.4(12) . . ?
C38 C33 C41 109.8(11) . . ?
C41 C33 P4 108.8(9) . . ?
C41 C33 C34 108.5(12) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 C29 118.3(18) . . ?
C31 C30 H30 120.8 . . ?
C45 C44 C43 117.8(10) . . ?
C45 C44 C43 117.8(10) 2_656 . ?
C45 C44 C45 124.4(19) . 2_656 ?
H39A C39 H39B 108.0 . . ?
C37 C39 H39A 109.3 . . ?
C37 C39 H39B 109.3 . . ?
C37 C39 C40 111.6(16) . . ?
C40 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H36A C36 H36B 108.9 . . ?
C37 C36 H36A 110.8 . . ?
C37 C36 H36B 110.8 . . ?
C37 C36 C35 104.5(14) . . ?
C35 C36 H36A 110.8 . . ?
C35 C36 H36B 110.8 . . ?
C33 C38 H38A 110.0 . . ?
C33 C38 H38B 110.0 . . ?
C33 C38 C37 108.6(11) . . ?
H38A C38 H38B 108.4 . . ?
C37 C38 H38A 110.0 . . ?
C37 C38 H38B 110.0 . . ?
C39 C37 C36 112.1(15) . . ?
C39 C37 C38 111.0(16) . . ?
C39 C37 H37 108.5 . . ?
C36 C37 C38 108.1(15) . . ?
C36 C37 H37 108.5 . . ?
C38 C37 H37 108.5 . . ?
C33 C41 H41A 109.6 . . ?
C33 C41 H41B 109.6 . . ?
C33 C41 C40 110.1(13) . . ?
H41A C41 H41B 108.2 . . ?
C40 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
O28 C43 O28 135(2) 2_656 . ?
O28 C43 C44 112.3(10) . . ?
O28 C43 C44 112.3(10) 2_656 . ?
H42A C42 H42B 108.0 . . ?
C35 C42 H42A 109.4 . . ?
C35 C42 H42B 109.4 . . ?
C35 C42 C40 111.0(15) . . ?
C40 C42 H42A 109.4 . . ?
C40 C42 H42B 109.4 . . ?
C44 C45 H45 121.9 . . ?
C46 C45 C44 116.1(16) . . ?
C46 C45 H45 121.9 . . ?
C34 C35 H35 109.1 . . ?
C36 C35 C34 108.0(17) . . ?
C36 C35 H35 109.1 . . ?
C42 C35 C34 106.4(18) . . ?
C42 C35 C36 114.9(19) . . ?
C42 C35 H35 109.1 . . ?
C46 C47 H47 119.6 2_656 . ?
C46 C47 H47 119.6 . . ?
C46 C47 C46 121(2) 2_656 . ?
C45 C46 C47 121.2(18) . . ?
C45 C46 H46 119.4 . . ?
C47 C46 H46 119.4 . . ?
C39 C40 C41 109.2(17) . . ?
C39 C40 C42 107.1(18) . . ?
C39 C40 H40 110.0 . . ?
C41 C40 H40 110.0 . . ?
C42 C40 C41 110.4(19) . . ?
C42 C40 H40 110.0 . . ?
N2 C28 C29 125.6(18) . . ?
N2 C28 H28 117.2 . . ?
C29 C28 H28 117.2 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(18) . . ?
C32 C31 H31 119.3 . . ?
N2 C32 C31 121.4(17) . . ?
N2 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C60 N3 C55 105.7(9) . . ?
C60 N3 C64 112.8(11) . . ?
C64 N3 C55 111.3(11) . . ?
C68 N3 C55 110.3(11) . . ?
C68 N3 C60 109.7(12) . . ?
C68 N3 C64 107.1(11) . . ?
H65A C65 H65B 108.6 . . ?
C64 C65 H65A 110.4 . . ?
C64 C65 H65B 110.4 . . ?
C64 C65 C66 106.4(15) . . ?
C66 C65 H65A 110.4 . . ?
C66 C65 H65B 110.4 . . ?
N3 C55 H55A 108.7 . . ?
N3 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C56 C55 N3 114.1(10) . . ?
C56 C55 H55A 108.7 . . ?
C56 C55 H55B 108.7 . . ?
N3 C60 H60A 108.1 . . ?
N3 C60 H60B 108.1 . . ?
H60A C60 H60B 107.3 . . ?
C61 C60 N3 116.8(10) . . ?
C61 C60 H60A 108.1 . . ?
C61 C60 H60B 108.1 . . ?
N3 C64 H64A 108.1 . . ?
N3 C64 H64B 108.1 . . ?
C65 C64 N3 116.8(12) . . ?
C65 C64 H64A 108.1 . . ?
C65 C64 H64B 108.1 . . ?
H64A C64 H64B 107.3 . . ?
N3 C68 H68A 108.2 . . ?
N3 C68 H68B 108.2 . . ?
H68A C68 H68B 107.3 . . ?
C69 C68 N3 116.4(12) . . ?
C69 C68 H68A 108.2 . . ?
C69 C68 H68B 108.2 . . ?
C55 C56 H56A 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C57 C56 C55 109.7(12) . . ?
C57 C56 H56A 109.7 . . ?
C57 C56 H56B 109.7 . . ?
C60 C61 H61A 109.7 . . ?
C60 C61 H61B 109.7 . . ?
C60 C61 C62 109.8(10) . . ?
H61A C61 H61B 108.2 . . ?
C62 C61 H61A 109.7 . . ?
C62 C61 H61B 109.7 . . ?
C61 C62 H62A 109.0 . . ?
C61 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C63 C62 C61 113.0(11) . . ?
C63 C62 H62A 109.0 . . ?
C63 C62 H62B 109.0 . . ?
C68 C69 H69A 109.8 . . ?
C68 C69 H69B 109.8 . . ?
C68 C69 C70 109.2(15) . . ?
H69A C69 H69B 108.3 . . ?
C70 C69 H69A 109.8 . . ?
C70 C69 H69B 109.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
C69 C70 H70A 108.6 . . ?
C69 C70 H70B 108.6 . . ?
C71 C70 C69 114.6(18) . . ?
C71 C70 H70A 108.6 . . ?
C71 C70 H70B 108.6 . . ?
H70A C70 H70B 107.6 . . ?
C65 C66 H66 124.7 . . ?
C67 C66 C65 110.6(19) . . ?
C67 C66 H66 124.7 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C56 C57 H57 123.5 . . ?
C56 C57 H57A 117.3 . . ?
C56 C57 C59 125(2) . . ?
C58 C57 C56 113.0(19) . . ?
C58 C57 H57 123.5 . . ?
C59 C57 H57A 117.3 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N4 C72 C73 177(2) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co2 N1 C1 C2 179.7(17) . . . . ?
Co2 N1 C5 C4 180.0(18) . . . . ?
Co1 O11 C16 O11 7.6(3) . . . 2_755 ?
Co1 O11 C16 C17 -172.4(3) . . . . ?
P2 C6 C14 C13 -179.2(8) . . . . ?
O8 P2 O6 Co1 135.7(5) . . . . ?
O8 P2 O6 Co1 -36.0(6) . . . 2_755 ?
O8 P2 O7 Mo3 -162.7(5) . . . . ?
O8 P2 C6 C7 50.8(8) . . . . ?
O8 P2 C6 C11 170.3(6) . . . . ?
O8 P2 C6 C14 -70.5(7) . . . . ?
O17 Mo1 O9 Co2 180.000(0) . . . . ?
O17 Mo1 O1 Mo3 -145.2(5) . . . . ?
O17 Mo1 O1 Mo2 78.2(4) . . . . ?
O6 P2 O8 Co2 -98.0(5) . . . . ?
O6 P2 O7 Mo3 -40.0(6) . . . . ?
O6 P2 C6 C7 -69.6(8) . . . . ?
O6 P2 C6 C11 49.9(7) . . . . ?
O6 P2 C6 C14 169.1(6) . . . . ?
O9 Mo1 O17 Co2 0.000(0) . . . 5_755 ?
O9 Mo1 O1 Mo3 -25.0(6) . . . . ?
O9 Mo1 O1 Mo2 -161.6(3) . . . . ?
O7 Mo3 O5 Co1 40.1(5) . . . . ?
O7 Mo3 O4 Mo2 -35.6(9) . . . . ?
O7 P2 O8 Co2 25.2(6) . . . . ?
O7 P2 O6 Co1 13.2(6) . . . . ?
O7 P2 O6 Co1 -158.5(4) . . . 2_755 ?
O7 P2 C6 C7 169.7(7) . . . . ?
O7 P2 C6 C11 -70.8(7) . . . . ?
O7 P2 C6 C14 48.4(8) . . . . ?
O1 Mo1 O17 Co2 119.5(2) . . . 5_755 ?
O1 Mo1 O17 Co2 -119.5(2) 6 . . 5_755 ?
O1 Mo1 O9 Co2 -60.5(2) 6 . . . ?
O1 Mo1 O9 Co2 60.5(2) . . . . ?
O1 Mo1 O1 Mo3 94.9(5) 6 . . . ?
O1 Mo1 O1 Mo2 -41.7(5) 6 . . . ?
O1 Mo3 O5 Co1 -43.1(5) . . . . ?
O1 Mo3 O4 Mo2 -4.7(4) . . . . ?
O5 Mo3 O4 Mo2 75.8(5) . . . . ?
O3 Mo3 O5 Co1 -16.2(11) . . . . ?
O3 Mo3 O4 Mo2 -82.1(4) . . . . ?
O3 P1 O3 Mo3 135.4(4) 6 . . . ?
O3 P1 O2 Mo2 -7.4(7) . . . . ?
O3 P1 O2 Mo2 -128.8(4) 6 . . . ?
O3 P1 O2 Mo2 7.4(7) 6 . . 6 ?
O3 P1 O2 Mo2 128.8(4) . . . 6 ?
O3 P1 C21 C22 -57.6(3) . . . . ?
O3 P1 C21 C22 57.6(3) 6 . . . ?
O3 P1 C21 C26 -61.7(13) 6 . . . ?
O3 P1 C21 C26 -176.9(10) . . . . ?
O3 P1 C21 C26 176.9(10) 6 . . 6 ?
O3 P1 C21 C26 61.7(13) . . . 6 ?
O2 P1 O3 Mo3 11.5(7) . . . . ?
O2 P1 C21 C22 180.000(1) . . . . ?
O2 P1 C21 C26 60.7(11) . . . . ?
O2 P1 C21 C26 -60.7(11) . . . 6 ?
O13 Mo3 O5 Co1 139.7(5) . . . . ?
O13 Mo3 O4 Mo2 -178.0(5) . . . . ?
O4 Mo3 O5 Co1 -117.1(5) . . . . ?
O11 C16 C17 C18 16.4(10) . . . 2_755 ?
O11 C16 C17 C18 -163.6(10) . . . . ?
O11 C16 C17 C18 -163.6(10) 2_755 . . 2_755 ?
O11 C16 C17 C18 16.4(10) 2_755 . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
C1 N1 C5 C4 -0.5(8) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C3 C4 C5 N1 0.6(9) . . . . ?
C5 N1 C1 C2 0.2(3) . . . . ?
C7 C8 C9 C10 60.9(13) . . . . ?
C7 C8 C15 C13 -61.3(13) . . . . ?
C7 C6 C14 C13 58.0(11) . . . . ?
C8 C7 C6 P2 -178.8(7) . . . . ?
C8 C7 C6 C11 60.1(11) . . . . ?
C8 C7 C6 C14 -57.1(11) . . . . ?
C8 C9 C10 C11 -59.6(12) . . . . ?
C8 C9 C10 C12 59.0(12) . . . . ?
C8 C15 C13 C12 -58.7(12) . . . . ?
C8 C15 C13 C14 61.1(13) . . . . ?
C16 C17 C18 C19 -178.6(16) . . . . ?
C11 C6 C14 C13 -58.7(11) . . . . ?
C11 C10 C12 C13 60.7(13) . . . . ?
C6 P2 O8 Co2 142.3(5) . . . . ?
C6 P2 O6 Co1 83.3(6) . . . 2_755 ?
C6 P2 O6 Co1 -104.9(6) . . . . ?
C6 P2 O7 Mo3 79.4(6) . . . . ?
C6 C7 C8 C9 -61.6(12) . . . . ?
C6 C7 C8 C15 59.5(13) . . . . ?
C6 C11 C10 C9 59.6(12) . . . . ?
C6 C11 C10 C12 -59.6(12) . . . . ?
C9 C8 C15 C13 59.5(13) . . . . ?
C9 C10 C12 C13 -58.2(13) . . . . ?
C10 C11 C6 P2 178.5(7) . . . . ?
C10 C11 C6 C7 -59.5(11) . . . . ?
C10 C11 C6 C14 58.2(11) . . . . ?
C26 C25 C24 C23 51.8(12) . . . . ?
C26 C25 C27 C25 -47.3(13) . . . 6 ?
C15 C8 C9 C10 -60.1(12) . . . . ?
C15 C13 C12 C10 58.3(13) . . . . ?
C15 C13 C14 C6 -59.8(12) . . . . ?
C12 C13 C14 C6 60.6(13) . . . . ?
C14 C13 C12 C10 -61.4(13) . . . . ?
C17 C18 C19 C20 -3(3) . . . . ?
C18 C17 C18 C19 1.4(16) 2_755 . . . ?
C21 P1 O3 Mo3 -109.9(8) . . . . ?
C21 P1 O2 Mo2 -111.9(5) . . . 6 ?
C21 P1 O2 Mo2 111.9(5) . . . . ?
C21 C22 C23 C24 56.8(8) . . . . ?
C21 C22 C23 C24 -56.8(8) . . . 6 ?
C21 C26 C25 C24 -54.3(13) . . . . ?
C21 C26 C25 C27 52.4(13) . . . . ?
C25 C26 C21 P1 177.8(8) . . . . ?
C25 C26 C21 C22 59.7(12) . . . . ?
C25 C26 C21 C26 -61.6(16) . . . 6 ?
C25 C24 C23 C22 -53.1(14) . . . . ?
C25 C24 C23 C24 65.5(14) . . . 6 ?
C19 C20 C19 C18 1.4(16) 2_755 . . . ?
C24 C25 C27 C25 67.8(11) . . . 6 ?
C23 C22 C21 P1 180.000(1) . . . . ?
C23 C22 C21 C26 61.0(7) . . . 6 ?
C23 C22 C21 C26 -61.0(7) . . . . ?
C27 C25 C24 C23 -63.5(11) . . . . ?
Co4 N2 C28 C29 -166(3) . . . . ?
Co4 N2 C32 C31 166(3) . . . . ?
Co3 O28 C43 O28 7.5(5) . . . 2_656 ?
Co3 O28 C43 C44 -172.5(5) . . . . ?
P4 C33 C38 C37 -177.5(12) . . . . ?
P4 C33 C41 C40 -179.1(15) . . . . ?
P3 C48 C49 C50 -179.6(8) . . . . ?
P3 C48 C54 C53 180.000(1) . . . . ?
O26 Mo4 O18 Mo5 -165.5(3) . . . . ?
O26 Mo4 O18 Mo6 -28.5(6) . . . . ?
O26 Mo4 O34 Co4 0.000(1) . . . 5_656 ?
O18 Mo4 O26 Co4 61.1(2) . . . . ?
O18 Mo4 O26 Co4 -61.1(2) 6 . . . ?
O18 Mo4 O18 Mo5 -46.1(5) 6 . . . ?
O18 Mo4 O18 Mo6 90.9(6) 6 . . . ?
O18 Mo4 O34 Co4 -117.9(2) 6 . . 5_656 ?
O18 Mo4 O34 Co4 117.9(2) . . . 5_656 ?
O18 Mo6 O21 Mo5 -4.5(4) . . . . ?
O18 Mo6 O22 Co3 -39.6(5) . . . . ?
O34 Mo4 O26 Co4 180.000(2) . . . . ?
O34 Mo4 O18 Mo5 76.4(4) . . . . ?
O34 Mo4 O18 Mo6 -146.6(5) . . . . ?
O19 P3 O20 Mo6 9.8(7) . . . . ?
O19 P3 C48 C49 63.8(10) . . . . ?
O19 P3 C48 C49 -63.9(10) . . . 6 ?
O19 P3 C48 C54 180.000(1) . . . . ?
O24 Mo6 O21 Mo5 -33.2(10) . . . . ?
O24 Mo6 O22 Co3 43.2(5) . . . . ?
O24 P4 O25 Co4 18.9(7) . . . . ?
O24 P4 O23 Co3 -0.3(11) . . . . ?
O24 P4 O23 Co3 -154.4(6) . . . 2_656 ?
O24 P4 C33 C34 -73.7(11) . . . . ?
O24 P4 C33 C38 166.2(9) . . . . ?
O24 P4 C33 C41 46.0(10) . . . . ?
O25 P4 O24 Mo6 -155.5(5) . . . . ?
O25 P4 O23 Co3 122.2(8) . . . . ?
O25 P4 O23 Co3 -31.9(9) . . . 2_656 ?
O25 P4 C33 C34 168.4(10) . . . . ?
O25 P4 C33 C38 48.3(11) . . . . ?
O25 P4 C33 C41 -71.9(10) . . . . ?
O21 Mo6 O22 Co3 -113.6(5) . . . . ?
O20 Mo6 O21 Mo5 -83.1(5) . . . . ?
O20 Mo6 O22 Co3 -15.4(13) . . . . ?
O20 P3 O19 Mo5 133.4(5) . . . 6 ?
O20 P3 O19 Mo5 -10.8(7) . . . . ?
O20 P3 O19 Mo5 10.8(7) 6 . . 6 ?
O20 P3 O19 Mo5 -133.4(5) 6 . . . ?
O20 P3 O20 Mo6 133.6(4) 6 . . . ?
O20 P3 C48 C49 176.3(9) 6 . . 6 ?
O20 P3 C48 C49 -56.0(12) 6 . . . ?
O20 P3 C48 C49 -176.3(9) . . . . ?
O20 P3 C48 C49 56.0(12) . . . 6 ?
O20 P3 C48 C54 -60.1(4) . . . . ?
O20 P3 C48 C54 60.1(4) 6 . . . ?
O23 P4 O24 Mo6 -32.3(8) . . . . ?
O23 P4 O25 Co4 -104.4(7) . . . . ?
O23 P4 C33 C34 48.0(11) . . . . ?
O23 P4 C33 C38 -72.2(10) . . . . ?
O23 P4 C33 C41 167.6(9) . . . . ?
O22 Mo6 O21 Mo5 77.5(5) . . . . ?
O30 Mo6 O21 Mo5 -177.0(5) . . . . ?
O30 Mo6 O22 Co3 142.5(6) . . . . ?
C48 P3 O19 Mo5 -107.9(5) . . . 6 ?
C48 P3 O19 Mo5 107.9(5) . . . . ?
C48 P3 O20 Mo6 -105.9(7) . . . . ?
C48 C49 C50 C51 55.9(14) . . . . ?
C48 C49 C50 C52 -63.3(11) . . . . ?
C48 C54 C53 C52 59.8(8) . . . . ?
C48 C54 C53 C52 -59.8(8) . . . 6 ?
C49 C48 C49 C50 -54.6(15) 6 . . . ?
C49 C48 C54 C53 -61.5(7) . . . . ?
C49 C48 C54 C53 61.5(7) 6 . . . ?
C49 C50 C51 C50 -62.7(12) . . . 6 ?
C49 C50 C52 C53 59.8(10) . . . . ?
C54 C48 C49 C50 62.9(11) . . . . ?
C50 C52 C53 C54 -57.9(11) . . . . ?
C50 C52 C53 C52 61.9(11) . . . 6 ?
C51 C50 C52 C53 -58.3(11) . . . . ?
C52 C50 C51 C50 55.3(12) . . . 6 ?
C34 C33 C38 C37 60.4(17) . . . . ?
C34 C33 C41 C40 -57.6(19) . . . . ?
C29 C30 C31 C32 0.1(7) . . . . ?
C33 P4 O24 Mo6 88.8(7) . . . . ?
C33 P4 O25 Co4 135.5(6) . . . . ?
C33 P4 O23 Co3 -120.0(9) . . . . ?
C33 P4 O23 Co3 86.0(8) . . . 2_656 ?
C33 C34 C35 C36 62(2) . . . . ?
C33 C34 C35 C42 -62(2) . . . . ?
C33 C38 C37 C39 57(2) . . . . ?
C33 C38 C37 C36 -66.7(19) . . . . ?
C33 C41 C40 C39 -59(2) . . . . ?
C33 C41 C40 C42 58(2) . . . . ?
C30 C29 C28 N2 0.0(10) . . . . ?
C30 C31 C32 N2 0.0(3) . . . . ?
C44 C45 C46 C47 0(3) . . . . ?
C38 C33 C41 C40 60.7(19) . . . . ?
C37 C39 C40 C41 58(2) . . . . ?
C37 C39 C40 C42 -61(2) . . . . ?
C37 C36 C35 C34 -65(2) . . . . ?
C37 C36 C35 C42 54(2) . . . . ?
C41 C33 C38 C37 -58.0(17) . . . . ?
C43 C44 C45 C46 180.0(15) . . . . ?
C45 C44 C43 O28 175.8(10) 2_656 . . 2_656 ?
C45 C44 C43 O28 175.8(10) . . . . ?
C45 C44 C43 O28 -4.2(10) 2_656 . . . ?
C45 C44 C43 O28 -4.2(10) . . . 2_656 ?
C45 C44 C45 C46 0.0(15) 2_656 . . . ?
C35 C34 C33 P4 -180.0(14) . . . . ?
C35 C34 C33 C38 -59.0(19) . . . . ?
C35 C34 C33 C41 60.2(19) . . . . ?
C35 C36 C37 C39 -55.2(19) . . . . ?
C35 C36 C37 C38 67.5(19) . . . . ?
C35 C42 C40 C39 57(2) . . . . ?
C35 C42 C40 C41 -61(3) . . . . ?
C46 C47 C46 C45 0.0(16) 2_656 . . . ?
C40 C39 C37 C36 63.5(19) . . . . ?
C40 C39 C37 C38 -58(2) . . . . ?
C40 C42 C35 C34 62(2) . . . . ?
C40 C42 C35 C36 -58(2) . . . . ?
C28 N2 C32 C31 0.0(3) . . . . ?
C28 C29 C30 C31 0.0(9) . . . . ?
C32 N2 C28 C29 0.1(7) . . . . ?
N3 C55 C56 C57 -176.3(14) . . . . ?
N3 C60 C61 C62 172.7(14) . . . . ?
N3 C68 C69 C70 -178.4(18) . . . . ?
C55 N3 C60 C61 176.9(14) . . . . ?
C55 N3 C64 C65 -57.3(15) . . . . ?
C55 N3 C68 C69 53.4(19) . . . . ?
C55 C56 C57 C58 76(2) . . . . ?
C55 C56 C57 C59 169(3) . . . . ?
C60 N3 C55 C56 179.5(14) . . . . ?
C60 N3 C64 C65 61.3(16) . . . . ?
C60 N3 C68 C69 -62.6(19) . . . . ?
C60 C61 C62 C63 175.8(17) . . . . ?
C64 N3 C55 C56 -57.7(16) . . . . ?
C64 N3 C60 C61 55.1(18) . . . . ?
C64 N3 C68 C69 174.7(16) . . . . ?
C64 C65 C66 C67 -178.4(18) . . . . ?
C68 N3 C55 C56 61.0(17) . . . . ?
C68 N3 C60 C61 -64.2(18) . . . . ?
C68 N3 C64 C65 -177.9(13) . . . . ?
C68 C69 C70 C71 162(3) . . . . ?
C66 C65 C64 N3 178.2(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 500.0 115.0 ?
2 0.125 0.143 0.636 33.8 1.1 ?
3 0.125 0.857 0.636 33.8 0.0 ?
4 0.223 0.000 0.411 179.7 47.7 ?
5 0.277 0.500 0.589 179.7 47.7 ?
6 0.500 0.000 0.000 500.0 115.1 ?
7 0.375 0.357 0.364 33.8 1.1 ?
8 0.375 0.643 0.364 33.8 1.1 ?
9 0.625 0.357 0.636 33.8 0.0 ?
10 0.625 0.643 0.636 33.8 1.1 ?
11 0.723 0.500 0.411 179.7 47.7 ?
12 0.777 0.000 0.589 179.7 47.7 ?
13 0.875 0.143 0.364 33.8 1.1 ?
14 0.875 0.857 0.364 33.8 1.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_fs025
_database_code_depnum_ccdc_archive 'CCDC 1876744'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2017-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H68 Co3 Mo5 N2 O29 P3, C43 H63 Co3 Mo5 N O29 P3, 2(C16 H36 N), 5(C2 N)'
_chemical_formula_sum            'C133 H203 Co6 Mo10 N10 O58 P6'
_chemical_formula_weight         4368.84
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.7506(7)
_cell_length_b                   18.8983(8)
_cell_length_c                   27.1892(12)
_cell_angle_alpha                75.8350(10)
_cell_angle_beta                 80.8820(10)
_cell_angle_gamma                72.5210(10)
_cell_volume                     8399.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0604 before and 0.0548 after correction. The Ratio of minimum to maximum transmission is 0.9131. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4414
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            202902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_min         1.374
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23350
_reflns_number_total             34616
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1956
_refine_ls_number_reflns         34616
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.009
_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)+(0.0480P)²+23.6040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1160
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H01G(0.034) H01H(0.034) H01A(0.032) H01B(0.032) H01I(0.033)
 H01J(0.033) H01C(0.034) H01D(0.034) H01E(0.038) H01F(0.038) H01K(0.034)
 H01L(0.034) H02H(0.036) H02I(0.035) H02G(0.041) H02J(0.041) H02K(0.033)
 H02L(0.033) H02M(0.038) H02N(0.038) H02O(0.035) H02P(0.035) H02S(0.039)
 H02T(0.05) H02A(0.042) H02B(0.042) H02C(0.038) H02D(0.038) H02E(0.042)
 H02F(0.042) H02Q(0.039) H02R(0.039) H02U(0.045) H02V(0.045) H02W(0.041)
 H02X(0.041) H8AA(0.065) H(0.065) HA(0.065) H9AA(0.039) HB(0.039) H03A(0.037)
 H03B(0.037) H033(0.047) H03V(0.048) H03W(0.048) H035(0.056) H036(0.049)
 H0BA(0.038) HC(0.038) H03C(0.041) H03D(0.041) H039(0.04) H1BA(0.039) HD(0.039)
 H03X(0.046) H03Y(0.046) H2BA(0.036) HE(0.036) H03E(0.041) H03F(0.041)
 H03Z(0.038) HF(0.038) H03(0.049) HG(0.049) H03G(0.057) H03H(0.048) H03I(0.048)
 H3BA(0.043) HH(0.043) H03J(0.047) H0AA(0.049) HI(0.049) H1AA(0.047)
 H03K(0.052) H03L(0.052) H03M(0.047) H03N(0.047) H2AA(0.046) HJ(0.046)
 H3AA(0.06) H03O(0.045) H03P(0.045) H03R(0.049) H4AA(0.054) H03Q(0.055)
 H03S(0.055) H0CA(0.076) HK(0.076) HL(0.076) H5AA(0.04) H1CA(0.054) HM(0.054)
 H6AA(0.054) H03T(0.047) H03U(0.047) H7AA(0.055) H4BA(0.049) HN(0.049)
 H04K(0.044) H04L(0.044) H042(0.056) H043(0.052) H2CA(0.046) HO(0.046)
 H3CA(0.042) HP(0.042) H4CA(0.043) HQ(0.043) H04A(0.062) H04B(0.062) H5BA(0.05)
 HR(0.05) H5CA(0.052) HS(0.052) H04M(0.06) H04P(0.054) H04Q(0.054) H04R(0.068)
 H6CA(0.058) HT(0.058) H7CA(0.067) HU(0.067) HV(0.067) H04S(0.054) H6BA(0.055)
 HW(0.055) H7BA(0.052) HX(0.052) H8BA(0.084) HY(0.084) HZ(0.084) H04C(0.063)
 H04D(0.063) H04N(0.055) H04O(0.056) H04T(0.066) H04U(0.051) H04V(0.051)
 H8CA(0.057) H3DA(0.057) H04E(0.059) H04F(0.059) H04G(0.063) H04H(0.063)
 H04I(0.059) H04J(0.059) H9BA(0.07) H4DA(0.07) H04W(0.065) H04X(0.065)
 H04Y(0.07) H04Z(0.063) H5DA(0.063) H04(0.071) H6DA(0.071) H050(0.066)
 H05A(0.061) H05B(0.061) H05X(0.061) H05Y(0.061) H053(0.065) H054(0.06)
 H05H(0.062) H05K(0.062) H056(0.088) H05C(0.073) H05D(0.073) H9CA(0.077)
 H7DA(0.077) H05L(0.059) H05N(0.059) H05P(0.069) H05Q(0.063) H05R(0.063)
 H05E(0.07) H05Z(0.088) H8DA(0.088) H9DA(0.088) H05F(0.065) H05G(0.063)
 H05S(0.059) H05I(0.086) H05J(0.086) H05(0.143) H0EA(0.143) H1EA(0.143)
 H05T(0.068) H05M(0.072) H05O(0.069) H05U(0.071) H05V(0.087) H05W(0.079)
 H0DA(0.102) H2EA(0.102) H1DA(0.135) H3EA(0.135) H2DA(0.137) H4EA(0.137)
 H5EA(0.137) H06A(0.169) H06B(0.169) H06C(0.169)
 Fixed X: H01G(0.5042) H01H(0.5278) H01A(0.2429) H01B(0.2585) H01I(0.7578)
 H01J(0.7013) H01C(0.0139) H01D(-0.048) H01E(0.0292) H01F(0.0945) H01K(0.3416)
 H01L(0.3912) H02H(0.1657) H02I(0.317) H02G(0.726) H02J(0.7467) H02K(0.2697)
 H02L(0.1854) H02M(0.3525) H02N(0.3213) H02O(0.136) H02P(0.1886) H02S(0.1178)
 H02T(0.3885) H02A(0.2251) H02B(0.2797) H02C(0.2103) H02D(0.1384) H02E(0.3521)
 H02F(0.3566) H02Q(0.002) H02R(0.0233) H02U(0.1672) H02V(0.0919) H02W(0.17)
 H02X(0.2449) H8AA(-0.0658) H(0.0098) HA(-0.0268) H9AA(-0.0357) HB(-0.0092)
 H03A(0.1075) H03B(0.1605) H033(0.1843) H03V(0.5756) H03W(0.6533) H035(0.2581)
 H036(0.3217) H0BA(-0.1749) HC(-0.2034) H03C(0.2882) H03D(0.3179) H039(0.197)
 H1BA(-0.0473) HD(-0.0123) H03X(0.2877) H03Y(0.2146) H2BA(-0.164) HE(-0.1305)
 H03E(0.276) H03F(0.2968) H03Z(0.5461) HF(0.605) H03(0.5739) HG(0.6274)
 H03G(0.4634) H03H(0.4005) H03I(0.4277) H3BA(-0.1087) HH(-0.1434) H03J(0.2507)
 H0AA(0.2044) HI(0.1631) H1AA(0.3003) H03K(0.3) H03L(0.3362) H03M(0.2541)
 H03N(0.1648) H2AA(0.5636) HJ(0.469) H3AA(0.2241) H03O(0.3265) H03P(0.3786)
 H03R(0.3859) H4AA(0.6071) H03Q(0.5245) H03S(0.5633) H0CA(0.0442) HK(0.0784)
 HL(0.0101) H5AA(0.0835) H1CA(0.1689) HM(0.1007) H6AA(0.5079) H03T(0.2171)
 H03U(0.265) H7AA(0.8276) H4BA(-0.128) HN(-0.1734) H04K(0.0813) H04L(0.071)
 H042(0.3976) H043(0.3465) H2CA(0.2813) HO(0.2361) H3CA(0.1193) HP(0.1646)
 H4CA(0.0595) HQ(0.1213) H04A(0.4776) H04B(0.3859) H5BA(-0.2653) HR(-0.2243)
 H5CA(-0.0015) HS(0.0652) H04M(0.3391) H04P(0.5632) H04Q(0.6212) H04R(0.1247)
 H6CA(0.2351) HT(0.3126) H7CA(-0.0476) HU(-0.0494) HV(0.0202) H04S(0.6283)
 H6BA(-0.0434) HW(-0.0965) H7BA(-0.1352) HX(-0.0972) H8BA(-0.1626) HY(-0.2572)
 HZ(-0.2074) H04C(0.3846) H04D(0.2897) H04N(0.4737) H04O(0.5351) H04T(0.6772)
 H04U(0.6804) H04V(0.6983) H8CA(0.3752) H3DA(0.3355) H04E(0.4294) H04F(0.4681)
 H04G(0.523) H04H(0.459) H04I(0.3673) H04J(0.3528) H9BA(0.0636) H4DA(0.0746)
 H04W(0.483) H04X(0.4792) H04Y(0.3648) H04Z(0.6747) H5DA(0.5891) H04(0.7881)
 H6DA(0.7982) H050(0.1581) H05A(-0.0049) H05B(0.0697) H05X(-0.0765) H05Y(-
 0.0594) H053(0.2052) H054(0.3351) H05H(0.7411) H05K(0.7685) H056(0.2302)
 H05C(0.415) H05D(0.4617) H9CA(0.409) H7DA(0.3717) H05L(0.3851) H05N(0.4264)
 H05P(0.1454) H05Q(0.415) H05R(0.3832) H05E(0.0126) H05Z(-0.1569) H8DA(-0.136)
 H9DA(-0.2076) H05F(0.002) H05G(0.1456) H05S(0.5276) H05I(0.0937) H05J(0.2881)
 H05(-0.0033) H0EA(-0.019) H1EA(0.0682) H05T(0.4487) H05M(0.057) H05O(0.2041)
 H05U(0.6594) H05V(0.5774) H05W(0.4751) H0DA(0.354) H2EA(0.2675) H1DA(0.3587)
 H3EA(0.3582) H2DA(0.4702) H4EA(0.5097) H5EA(0.51) H06A(0.2199) H06B(0.2657)
 H06C(0.2171)
 Fixed Y: H01G(-0.2265) H01H(-0.1946) H01A(0.5144) H01B(0.4429) H01I(-0.0055)
 H01J(0.0568) H01C(0.4626) H01D(0.4571) H01E(0.2774) H01F(0.2925) H01K(0.1381)
 H01L(0.0617) H02H(0.5628) H02I(0.38) H02G(0.1764) H02J(0.1837) H02K(0.4478)
 H02L(0.4295) H02M(0.4223) H02N(0.3856) H02O(0.3723) H02P(0.3558) H02S(0.3796)
 H02T(0.3356) H02A(0.1747) H02B(0.224) H02C(0.7357) H02D(0.7615) H02E(0.2766)
 H02F(0.2868) H02Q(0.8614) H02R(0.8998) H02U(0.5307) H02V(0.4986) H02W(0.3747)
 H02X(0.4071) H8AA(1.1418) H(1.0768) HA(1.1492) H9AA(1.0582) HB(0.9841)
 H03A(0.6673) H03B(0.5808) H033(0.3341) H03V(0.3405) H03W(0.2856) H035(0.0206)
 H036(0.3113) H0BA(0.8955) HC(0.9759) H03C(0.7) H03D(0.7065) H039(0.6475)
 H1BA(0.9772) HD(1.0136) H03X(0.5551) H03Y(0.6066) H2BA(1.0341) HE(0.9564)
 H03E(0.5382) H03F(0.5979) H03Z(0.3262) HF(0.2609) H03(0.016) HG(-0.0702)
 H03G(0.5454) H03H(0.5912) H03I(0.5109) H3BA(1.0385) HH(1.11) H03J(0.8001)
 H0AA(0.4641) HI(0.5501) H1AA(0.518) H03K(0.5481) H03L(0.614) H03M(0.7495)
 H03N(0.7708) H2AA(-0.1755) HJ(-0.1563) H3AA(-0.2123) H03O(0.5745) H03P(0.4999)
 H03R(0.5774) H4AA(-0.0335) H03Q(0.4901) H03S(0.5555) H0CA(0.5763) HK(0.6175)
 HL(0.5772) H5AA(0.4707) H1CA(0.4992) HM(0.4575) H6AA(-0.2054) H03T(0.159)
 H03U(0.1995) H7AA(0.2397) H4BA(1.1106) HN(1.0705) H04K(0.5769) H04L(0.508)
 H042(0.7533) H043(0.0919) H2CA(0.4324) HO(0.4979) H3CA(0.459) HP(0.3886)
 H4CA(0.3867) HQ(0.3091) H04A(0.6697) H04B(0.6754) H5BA(0.9077) HR(0.8259)
 H5CA(0.4011) HS(0.3306) H04M(-0.2006) H04P(-0.1356) H04Q(-0.1612) H04R(-
 0.1041) H6CA(0.2787) HT(0.3038) H7CA(0.3189) HU(0.2926) HV(0.248) H04S(0.3814)
 H6BA(1.1276) HW(1.0944) H7BA(0.9259) HX(0.8463) H8BA(0.7869) HY(0.8113)
 HZ(0.8679) H04C(0.0172) H04D(0.0479) H04N(0.1934) H04O(0.5687) H04T(0.4066)
 H04U(0.129) H04V(0.1946) H8CA(0.3837) H3DA(0.4622) H04E(0.1729) H04F(0.0927)
 H04G(0.6824) H04H(0.6972) H04I(0.7078) H04J(0.7013) H9BA(0.7403) H4DA(0.7755)
 H04W(0.0563) H04X(-0.0025) H04Y(0.0128) H04Z(0.4469) H5DA(0.4378) H04(0.2961)
 H6DA(0.3593) H050(-0.072) H05A(0.1153) H05B(0.1344) H05X(0.8) H05Y(0.8409)
 H053(0.0737) H054(0.0669) H05H(0.273) H05K(0.3456) H056(-0.1348) H05C(0.1528)
 H05D(0.081) H9CA(0.453) H7DA(0.5306) H05L(-0.0196) H05N(0.0463) H05P(0.0168)
 H05Q(-0.1108) H05R(-0.1181) H05E(0.0049) H05Z(1.2295) H8DA(1.2292)
 H9DA(1.1972) H05F(0.1334) H05G(0.0755) H05S(0.1691) H05I(-0.1103) H05J(-
 0.0425) H05(0.704) H0EA(0.6712) H1EA(0.6477) H05T(0.2614) H05M(0.0193) H05O(-
 0.0429) H05U(0.3114) H05V(0.4059) H05W(0.3788) H0DA(0.301) H2EA(0.3074)
 H1DA(0.1834) H3EA(0.1758) H2DA(0.4874) H4EA(0.4144) H5EA(0.497) H06A(0.1908)
 H06B(0.1146) H06C(0.1868)
 Fixed Z: H01G(0.5921) H01H(0.6274) H01A(0.9799) H01B(0.9643) H01I(0.5321)
 H01J(0.5038) H01C(0.8396) H01D(0.8804) H01E(1.0806) H01F(1.0456) H01K(0.6328)
 H01L(0.6378) H02H(0.418) H02I(1.072) H02G(0.5434) H02J(0.4831) H02K(0.437)
 H02L(0.4508) H02M(0.3549) H02N(0.3175) H02O(0.3915) H02P(0.3398) H02S(1.1579)
 H02T(1.1426) H02A(0.931) H02B(0.8946) H02C(1.0232) H02D(1.0646) H02E(0.9934)
 H02F(0.9328) H02Q(0.7062) H02R(0.6486) H02U(0.6) H02V(0.6226) H02W(0.6121)
 H02X(0.5913) H8AA(0.471) H(0.4927) HA(0.5181) H9AA(0.6026) HB(0.5784)
 H03A(1.1422) H03B(1.1518) H033(1.2307) H03V(0.4465) H03W(0.4229) H035(0.6138)
 H036(1.2235) H0BA(0.6928) HC(0.7089) H03C(0.7746) H03D(0.8256) H039(1.2039)
 H1BA(0.7356) HD(0.6807) H03X(0.3646) H03Y(0.3325) H2BA(0.6291) HE(0.6096)
 H03E(1.0884) H03F(1.0389) H03Z(0.5424) HF(0.5793) H03(0.7275) HG(0.7329)
 H03G(0.7125) H03H(0.8812) H03I(0.8645) H3BA(0.5216) HH(0.5481) H03J(1.0755)
 H0AA(0.2675) HI(0.2732) H1AA(0.2844) H03K(1.1759) H03L(1.1809) H03M(1.1652)
 H03N(1.1504) H2AA(0.7393) HJ(0.7401) H3AA(0.6966) H03O(0.7486) H03P(0.7833)
 H03R(1.101) H4AA(0.8136) H03Q(0.7914) H03S(0.7587) H0CA(0.4935) HK(0.5262)
 HL(0.5516) H5AA(0.3214) H1CA(0.5211) HM(0.5434) H6AA(0.8258) H03T(1.0267)
 H03U(1.0511) H7AA(0.5138) H4BA(0.6687) HN(0.7182) H04K(0.3544) H04L(0.4005)
 H042(0.7528) H043(0.9031) H2CA(0.711) HO(0.6677) H3CA(0.7011) HP(0.7417)
 H4CA(0.6731) HQ(0.6967) H04A(0.701) H04B(0.6994) H5BA(0.786) HR(0.7727)
 H5CA(0.7532) HS(0.78) H04M(0.6463) H04P(0.8635) H04Q(0.8156) H04R(0.7079)
 H6CA(0.6782) HT(0.6515) H7CA(0.7203) HU(0.781) HV(0.7456) H04S(0.5741)
 H6BA(0.7232) HW(0.7714) H7BA(0.7819) HX(0.7647) H8BA(0.8497) HY(0.8602)
 HZ(0.8631) H04C(0.9841) H04D(0.9865) H04N(0.9639) H04O(0.8442) H04T(0.4181)
 H04U(0.7269) H04V(0.6812) H8CA(0.6417) H3DA(0.6048) H04E(0.8925) H04F(0.928)
 H04G(0.7821) H04H(0.8298) H04I(1.1028) H04J(1.0476) H9BA(0.6811) H4DA(0.6214)
 H04W(0.8021) H04X(0.8555) H04Y(0.8126) H04Z(0.495) H5DA(0.4909) H04(0.4307)
 H6DA(0.4573) H050(1.1275) H05A(0.8776) H05B(0.8411) H05X(0.6792) H05Y(0.6212)
 H053(0.8743) H054(1.0594) H05H(0.5863) H05K(0.5535) H056(0.9681) H05C(1.0469)
 H05D(1.0223) H9CA(0.6938) H7DA(0.6554) H05L(0.7303) H05N(0.7272) H05P(0.6703)
 H05Q(0.8615) H05R(0.8115) H05E(0.9409) H05Z(0.698) H8DA(0.7532) H9DA(0.7479)
 H05F(1.1115) H05G(0.9934) H05S(0.7666) H05I(0.9842) H05J(0.9151) H05(0.6042)
 H0EA(0.6638) H1EA(0.6356) H05T(0.8108) H05M(1.1634) H05O(1.0432) H05U(0.6953)
 H05V(0.7348) H05W(0.7961) H0DA(0.726) H2EA(0.7555) H1DA(0.7755) H3EA(0.7181)
 H2DA(0.5888) H4EA(0.63) H5EA(0.6347) H06A(0.7914) H06B(0.7716) H06C(0.7336)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Mo01 Mo -0.05805(3) 0.44311(2) 1.08306(2) 0.01527(10) Uani 1 1 d . . . . .
Mo02 Mo 0.37744(3) 0.10026(2) 0.49539(2) 0.01559(10) Uani 1 1 d . . . . .
Mo03 Mo 0.22342(3) 0.40873(3) 0.85107(2) 0.01825(10) Uani 1 1 d . . . . .
Mo04 Mo 0.29497(3) 0.15997(3) 0.36154(2) 0.01886(10) Uani 1 1 d . . . . .
Mo05 Mo 0.08324(3) 0.72147(3) 0.82153(2) 0.01982(11) Uani 1 1 d . . . . .
Mo06 Mo 0.11408(3) 0.56363(3) 0.78170(2) 0.01993(11) Uani 1 1 d . . . . .
Mo07 Mo 0.22681(3) 0.24491(3) 0.54848(2) 0.01993(11) Uani 1 1 d . . . . .
Mo08 Mo 0.39512(3) 0.29399(3) 0.51657(2) 0.01967(11) Uani 1 1 d . . . . .
Mo09 Mo 0.17234(3) 0.17552(3) 0.46527(2) 0.01977(11) Uani 1 1 d . . . . .
Mo0A Mo 0.16812(3) 0.70334(3) 0.92585(2) 0.01957(11) Uani 1 1 d . . . . .
Co0B Co 0.14983(4) 0.43992(4) 1.04141(3) 0.01675(15) Uani 1 1 d . . . . .
Co0C Co 0.41859(4) -0.08795(4) 0.58162(3) 0.01743(15) Uani 1 1 d . . . . .
Co0D Co 0.65263(4) 0.03756(4) 0.59724(3) 0.02055(16) Uani 1 1 d . . . . .
Co0E Co 0.48703(4) 0.14366(4) 0.61230(3) 0.02166(17) Uani 1 1 d . . . . .
Co0F Co 0.05600(4) 0.33799(4) 0.89536(3) 0.02226(17) Uani 1 1 d . . . . .
Co0G Co 0.02229(5) 0.23744(5) 1.00287(3) 0.0313(2) Uani 1 1 d . . . . .
P00H P 0.19058(8) 0.31436(8) 0.96893(5) 0.0186(3) Uani 1 1 d . . . . .
P00I P 0.52169(8) -0.04897(8) 0.65633(5) 0.0176(3) Uani 1 1 d . . . . .
P00J P 0.25825(8) 0.57464(8) 0.85285(5) 0.0188(3) Uani 1 1 d . . . . .
P00K P 0.58064(8) 0.18799(7) 0.50183(5) 0.0185(3) Uani 1 1 d . . . . .
P00L P 0.29615(9) 0.29807(8) 0.41916(5) 0.0198(3) Uani 1 1 d . . . . .
P00M P 0.12897(9) 0.61756(8) 1.04518(5) 0.0212(3) Uani 1 1 d . . . . .
O00N O 0.4725(2) 0.08319(19) 0.46620(13) 0.0175(8) Uani 1 1 d . . . . .
O00O O 0.4439(2) -0.04299(19) 0.63726(13) 0.0196(8) Uani 1 1 d . . . . .
O00P O 0.2077(2) 0.4772(2) 0.78877(13) 0.0203(8) Uani 1 1 d . . . . .
O00Q O 0.0442(2) 0.42486(19) 1.08261(13) 0.0186(8) Uani 1 1 d . . . . .
O00R O -0.0828(2) 0.35400(19) 1.09546(13) 0.0191(8) Uani 1 1 d . . . . .
O00S O 0.3584(2) 0.18150(19) 0.52369(13) 0.0190(8) Uani 1 1 d . . . . .
O00T O -0.0868(2) 0.49630(19) 1.02462(13) 0.0183(8) Uani 1 1 d . . . . .
O00U O 0.1701(2) 0.6217(2) 0.99030(14) 0.0219(8) Uani 1 1 d . . . . .
O00V O 0.1748(2) 0.33792(19) 1.01993(13) 0.0182(8) Uani 1 1 d . . . . .
O00W O 0.0421(2) 0.6450(2) 0.80987(14) 0.0208(8) Uani 1 1 d . . . . .
O00X O 0.2884(2) 0.0681(2) 0.36558(13) 0.0212(8) Uani 1 1 d . . . . .
O00Y O -0.1093(2) 0.49625(19) 1.13112(13) 0.0178(8) Uani 1 1 d . . . . .
O00Z O 0.2444(2) 0.6074(2) 0.90066(14) 0.0213(8) Uani 1 1 d . . . . .
O010 O 0.4871(2) -0.1986(2) 0.61516(14) 0.0227(8) Uani 1 1 d . . . . .
H01G H 0.5042 -0.2265 0.5921 0.034 Uiso 1 1 d GR . . . .
H01H H 0.5278 -0.1946 0.6274 0.034 Uiso 1 1 d GR . . . .
O011 O 0.5494(2) 0.02238(19) 0.63153(13) 0.0192(8) Uani 1 1 d . . . . .
O012 O 0.2099(2) 0.1596(2) 0.53047(13) 0.0206(8) Uani 1 1 d . . . . .
O013 O 0.2159(2) 0.3780(2) 0.92786(13) 0.0200(8) Uani 1 1 d . . . . .
O014 O 0.1292(2) 0.5366(2) 1.06868(14) 0.0217(8) Uani 1 1 d . . . . .
O015 O 0.3273(2) 0.24692(19) 0.38020(14) 0.0209(8) Uani 1 1 d . . . . .
O016 O 0.2504(2) 0.4643(2) 0.99141(14) 0.0215(8) Uani 1 1 d . . . . .
H01A H 0.2429 0.5144 0.9799 0.032 Uiso 1 1 d GR . . . .
H01B H 0.2585 0.4429 0.9643 0.032 Uiso 1 1 d GR . . . .
O017 O 0.7207(2) 0.0364(2) 0.53250(14) 0.0222(8) Uani 1 1 d . . . . .
H01I H 0.7578 -0.0055 0.5321 0.033 Uiso 1 1 d GR . . . .
H01J H 0.7013 0.0568 0.5038 0.033 Uiso 1 1 d GR . . . .
O018 O 0.1890(2) 0.61343(19) 0.81795(13) 0.0196(8) Uani 1 1 d . . . . .
O019 O 0.3686(2) 0.02102(19) 0.54210(13) 0.0190(8) Uani 1 1 d . . . . .
O01A O -0.0141(2) 0.4320(2) 0.85852(14) 0.0224(8) Uani 1 1 d . . . . .
H01C H 0.0139 0.4626 0.8396 0.034 Uiso 1 1 d GR . . . .
H01D H -0.0480 0.4571 0.8804 0.034 Uiso 1 1 d GR . . . .
O01B O 0.6229(2) 0.13736(19) 0.46483(14) 0.0208(8) Uani 1 1 d . . . . .
O01C O 0.6720(2) 0.0986(2) 0.64086(14) 0.0253(9) Uani 1 1 d . . . . .
O01D O 0.1946(2) 0.2018(2) 0.39246(14) 0.0229(8) Uani 1 1 d . . . . .
O01E O 0.5730(2) 0.1400(2) 0.55582(13) 0.0199(8) Uani 1 1 d . . . . .
O01F O 0.2854(2) 0.3202(2) 0.53316(14) 0.0233(9) Uani 1 1 d . . . . .
O01G O 0.1569(2) 0.0883(2) 0.47070(14) 0.0242(9) Uani 1 1 d . . . . .
O01H O 0.3662(2) 0.3030(2) 0.44282(13) 0.0207(8) Uani 1 1 d . . . . .
O01I O 0.4272(2) 0.2506(2) 0.57728(14) 0.0216(8) Uani 1 1 d . . . . .
O01J O 0.5848(2) -0.1214(2) 0.64489(13) 0.0194(8) Uani 1 1 d . . . . .
O01K O 0.1573(2) 0.35726(19) 0.84982(13) 0.0211(8) Uani 1 1 d . . . . .
O01L O 0.2343(2) 0.26934(19) 0.46023(14) 0.0198(8) Uani 1 1 d . . . . .
O01M O 0.4981(2) 0.23514(19) 0.48423(14) 0.0201(8) Uani 1 1 d . . . . .
O01N O 0.3098(2) 0.11744(19) 0.44784(13) 0.0189(8) Uani 1 1 d . . . . .
O01O O 0.2708(2) 0.4885(2) 0.86887(14) 0.0212(8) Uani 1 1 d . . . . .
O01P O 0.1557(2) 0.74550(19) 0.85646(14) 0.0213(8) Uani 1 1 d . . . . .
O01Q O 0.0675(2) 0.2590(2) 1.05857(14) 0.0253(9) Uani 1 1 d . . . . .
H01E H 0.0292 0.2774 1.0806 0.038 Uiso 1 1 d GR . . . .
H01F H 0.0945 0.2925 1.0456 0.038 Uiso 1 1 d GR . . . .
O01R O 0.2475(2) 0.2047(2) 0.61051(14) 0.0251(9) Uani 1 1 d . . . . .
O01S O 0.0846(2) 0.76210(19) 0.95306(14) 0.0218(8) Uani 1 1 d . . . . .
O01T O 0.0457(2) 0.5196(2) 0.77500(14) 0.0231(8) Uani 1 1 d . . . . .
O01U O 0.1181(2) 0.2973(2) 0.95549(14) 0.0242(9) Uani 1 1 d . . . . .
O01V O 0.3130(2) 0.3502(2) 0.83694(14) 0.0245(9) Uani 1 1 d . . . . .
O01W O 0.3898(2) 0.1090(2) 0.63345(14) 0.0229(8) Uani 1 1 d . . . . .
H01K H 0.3416 0.1381 0.6328 0.034 Uiso 1 1 d GR . . . .
H01L H 0.3912 0.0617 0.6378 0.034 Uiso 1 1 d GR . . . .
O01X O 0.0552(2) 0.2470(2) 0.87272(15) 0.0277(9) Uani 1 1 d . . . . .
O01Y O 0.0446(2) 0.6704(2) 1.04668(15) 0.0249(9) Uani 1 1 d . . . . .
O01Z O 0.0809(2) 0.2351(2) 0.47246(14) 0.0255(9) Uani 1 1 d . . . . .
O020 O 0.1067(2) 0.7660(2) 0.76120(15) 0.0263(9) Uani 1 1 d . . . . .
O021 O 0.2436(2) 0.7359(2) 0.93317(15) 0.0266(9) Uani 1 1 d . . . . .
O022 O 0.5475(3) 0.1633(2) 0.66186(15) 0.0310(10) Uani 1 1 d . . . . .
O023 O 0.1404(2) 0.6065(2) 0.72178(14) 0.0258(9) Uani 1 1 d . . . . .
O024 O 0.2819(2) 0.2029(2) 0.29997(14) 0.0261(9) Uani 1 1 d . . . . .
O025 O 0.1340(2) 0.3040(2) 0.55263(15) 0.0272(9) Uani 1 1 d . . . . .
O026 O -0.0048(2) 0.7799(2) 0.84087(15) 0.0262(9) Uani 1 1 d . . . . .
O027 O 0.4122(2) 0.3801(2) 0.50525(15) 0.0264(9) Uani 1 1 d . . . . .
O028 O 0.0352(3) 0.1750(2) 0.95014(17) 0.0374(11) Uani 1 1 d . . . . .
N029 N 0.3105(3) -0.0891(2) 0.62620(17) 0.0213(10) Uani 1 1 d . . . . .
N02A N 0.2114(3) 0.3841(2) 1.10803(17) 0.0220(10) Uani 1 1 d . . . . .
N02B N -0.0881(3) 0.9514(3) 0.67709(19) 0.0311(12) Uani 1 1 d . . . . .
N02C N 0.2210(3) 0.3931(3) 0.66910(19) 0.0331(12) Uani 1 1 d . . . . .
C02D C 0.2738(3) 0.2293(3) 0.9715(2) 0.0247(13) Uani 1 1 d . . . . .
C02E C 0.2472(3) 0.3921(3) 0.3857(2) 0.0242(12) Uani 1 1 d . . . . .
C02F C 0.5085(3) -0.0586(3) 0.7254(2) 0.0216(12) Uani 1 1 d . . . . .
C02G C 0.6201(4) 0.1443(4) 0.6648(2) 0.0293(14) Uani 1 1 d . . . . .
C02H C 0.1817(4) 0.5274(3) 0.3938(2) 0.0300(14) Uani 1 1 d . . . . .
H02H H 0.1657 0.5628 0.4180 0.036 Uiso 1 1 calc R . . . .
C02I C 0.2894(3) 0.3707(3) 1.1048(2) 0.0288(13) Uani 1 1 d . . . . .
H02I H 0.3170 0.3800 1.0720 0.035 Uiso 1 1 calc R . . . .
C02J C 0.0432(3) 0.1845(3) 0.9033(2) 0.0231(12) Uani 1 1 d . . . . .
C02K C 0.7233(3) 0.2128(3) 0.5102(3) 0.0339(15) Uani 1 1 d . . . . .
H02G H 0.7260 0.1764 0.5434 0.041 Uiso 1 1 calc R . . . .
H02J H 0.7467 0.1837 0.4831 0.041 Uiso 1 1 calc R . . . .
C02L C 0.3472(3) 0.5940(3) 0.8165(2) 0.0223(12) Uani 1 1 d . . . . .
C02M C 0.1916(3) 0.6439(3) 1.0808(2) 0.0238(12) Uani 1 1 d . . . . .
C02N C 0.6365(3) 0.2551(3) 0.5018(2) 0.0259(13) Uani 1 1 d . . . . .
C02O C 0.2224(4) 0.4470(3) 0.4224(2) 0.0277(13) Uani 1 1 d . . . . .
H02K H 0.2697 0.4478 0.4370 0.033 Uiso 1 1 calc R . . . .
H02L H 0.1854 0.4295 0.4508 0.033 Uiso 1 1 calc R . . . .
C02P C 0.3046(4) 0.4208(3) 0.3413(2) 0.0316(14) Uani 1 1 d . . . . .
H02M H 0.3525 0.4223 0.3549 0.038 Uiso 1 1 calc R . . . .
H02N H 0.3213 0.3856 0.3175 0.038 Uiso 1 1 calc R . . . .
N02Q N 0.0693(4) 0.1169(3) 1.0474(2) 0.0468(15) Uani 1 1 d . . . . .
C02R C 0.1731(4) 0.3908(3) 0.3637(2) 0.0288(14) Uani 1 1 d . . . . .
H02O H 0.1360 0.3723 0.3915 0.035 Uiso 1 1 calc R . . . .
H02P H 0.1886 0.3558 0.3398 0.035 Uiso 1 1 calc R . . . .
C02S C 0.1739(4) 0.3703(4) 1.1548(2) 0.0326(14) Uani 1 1 d . . . . .
H02S H 0.1178 0.3796 1.1579 0.039 Uiso 1 1 calc R . . . .
C02T C 0.3325(4) 0.3441(4) 1.1466(3) 0.0416(17) Uani 1 1 d . . . . .
H02T H 0.3885 0.3356 1.1426 0.050 Uiso 1 1 calc R . . . .
C02U C 0.2751(4) 0.1891(3) 0.9279(2) 0.0352(15) Uani 1 1 d . . . . .
H02A H 0.2251 0.1747 0.9310 0.042 Uiso 1 1 calc R . . . .
H02B H 0.2797 0.2240 0.8946 0.042 Uiso 1 1 calc R . . . .
C02V C 0.1925(4) 0.7276(3) 1.0601(2) 0.0317(14) Uani 1 1 d . . . . .
H02C H 0.2103 0.7357 1.0232 0.038 Uiso 1 1 calc R . . . .
H02D H 0.1384 0.7615 1.0646 0.038 Uiso 1 1 calc R . . . .
C02W C 0.3518(3) 0.2510(3) 0.9658(3) 0.0350(15) Uani 1 1 d . . . . .
H02E H 0.3521 0.2766 0.9934 0.042 Uiso 1 1 calc R . . . .
H02F H 0.3566 0.2868 0.9328 0.042 Uiso 1 1 calc R . . . .
C02X C -0.0191(4) 0.8829(3) 0.6725(2) 0.0326(14) Uani 1 1 d . . . . .
H02Q H 0.0020 0.8614 0.7062 0.039 Uiso 1 1 calc R . . . .
H02R H 0.0233 0.8998 0.6486 0.039 Uiso 1 1 calc R . . . .
C02Y C 0.1409(4) 0.4918(3) 0.5990(2) 0.0374(16) Uani 1 1 d . . . . .
H02U H 0.1672 0.5307 0.6000 0.045 Uiso 1 1 calc R . . . .
H02V H 0.0919 0.4986 0.6226 0.045 Uiso 1 1 calc R . . . .
C02Z C 0.1964(4) 0.4124(4) 0.6153(2) 0.0340(15) Uani 1 1 d . . . . .
H02W H 0.1700 0.3747 0.6121 0.041 Uiso 1 1 calc R . . . .
H02X H 0.2449 0.4071 0.5913 0.041 Uiso 1 1 calc R . . . .
C030 C -0.0393(4) 1.1137(4) 0.5018(3) 0.0433(17) Uani 1 1 d . . . . .
H8AA H -0.0658 1.1418 0.4710 0.065 Uiso 1 1 calc GR . . . .
H H 0.0098 1.0768 0.4927 0.065 Uiso 1 1 calc GR . . . .
HA H -0.0268 1.1492 0.5181 0.065 Uiso 1 1 calc GR . . . .
C031 C -0.0551(3) 1.0256(4) 0.5870(2) 0.0326(14) Uani 1 1 d . . . . .
H9AA H -0.0357 1.0582 0.6026 0.039 Uiso 1 1 calc R . . . .
HB H -0.0092 0.9841 0.5784 0.039 Uiso 1 1 calc R . . . .
C032 C 0.1620(4) 0.6339(3) 1.1379(2) 0.0305(14) Uani 1 1 d . . . . .
H03A H 0.1075 0.6673 1.1422 0.037 Uiso 1 1 calc R . . . .
H03B H 0.1605 0.5808 1.1518 0.037 Uiso 1 1 calc R . . . .
C033 C 0.2128(4) 0.3433(4) 1.1983(2) 0.0394(16) Uani 1 1 d . . . . .
H033 H 0.1843 0.3341 1.2307 0.047 Uiso 1 1 calc R . . . .
C034 C 0.6317(4) 0.3124(4) 0.4513(3) 0.0400(16) Uani 1 1 d . . . . .
H03V H 0.5756 0.3405 0.4465 0.048 Uiso 1 1 calc R . . . .
H03W H 0.6533 0.2856 0.4229 0.048 Uiso 1 1 calc R . . . .
C035 C 0.2521(4) -0.0273(4) 0.6324(3) 0.0470(19) Uani 1 1 d . . . . .
H035 H 0.2581 0.0206 0.6138 0.056 Uiso 1 1 calc R . . . .
C036 C 0.2933(4) 0.3300(4) 1.1941(3) 0.0408(17) Uani 1 1 d . . . . .
H036 H 0.3217 0.3113 1.2235 0.049 Uiso 1 1 calc R . . . .
C037 C -0.1587(4) 0.9295(4) 0.7090(2) 0.0314(14) Uani 1 1 d . . . . .
H0BA H -0.1749 0.8955 0.6928 0.038 Uiso 1 1 calc R . . . .
HC H -0.2034 0.9759 0.7089 0.038 Uiso 1 1 calc R . . . .
C038 C 0.3326(3) 0.6806(3) 0.7966(3) 0.0339(15) Uani 1 1 d . . . . .
H03C H 0.2882 0.7000 0.7746 0.041 Uiso 1 1 calc R . . . .
H03D H 0.3179 0.7065 0.8256 0.041 Uiso 1 1 calc R . . . .
C039 C 0.2172(4) 0.6539(3) 1.1670(2) 0.0332(15) Uani 1 1 d . . . . .
H039 H 0.1970 0.6475 1.2039 0.040 Uiso 1 1 calc R . . . .
C03A C -0.0611(3) 1.0038(4) 0.7007(3) 0.0322(15) Uani 1 1 d . . . . .
H1BA H -0.0473 0.9772 0.7356 0.039 Uiso 1 1 calc R . . . .
HD H -0.0123 1.0136 0.6807 0.039 Uiso 1 1 calc R . . . .
C03B C 0.2398(4) 0.5544(3) 0.3505(3) 0.0384(16) Uani 1 1 d . . . . .
H03X H 0.2877 0.5551 0.3646 0.046 Uiso 1 1 calc R . . . .
H03Y H 0.2146 0.6066 0.3325 0.046 Uiso 1 1 calc R . . . .
C03C C -0.1156(4) 0.9924(3) 0.6247(2) 0.0297(14) Uani 1 1 d . . . . .
H2BA H -0.1640 1.0341 0.6291 0.036 Uiso 1 1 calc R . . . .
HE H -0.1305 0.9564 0.6096 0.036 Uiso 1 1 calc R . . . .
C03D C 0.2765(3) 0.5918(4) 1.0753(3) 0.0342(15) Uani 1 1 d . . . . .
H03E H 0.2760 0.5382 1.0884 0.041 Uiso 1 1 calc R . . . .
H03F H 0.2968 0.5979 1.0389 0.041 Uiso 1 1 calc R . . . .
C03E C 0.6023(3) 0.2979(3) 0.5464(3) 0.0314(14) Uani 1 1 d . . . . .
H03Z H 0.5461 0.3262 0.5424 0.038 Uiso 1 1 calc R . . . .
HF H 0.6050 0.2609 0.5793 0.038 Uiso 1 1 calc R . . . .
C03F C 0.5753(4) -0.0374(4) 0.7433(2) 0.0404(17) Uani 1 1 d . . . . .
H03 H 0.5739 0.0160 0.7275 0.049 Uiso 1 1 calc R . . . .
HG H 0.6274 -0.0702 0.7329 0.049 Uiso 1 1 calc R . . . .
C03G C 0.4469(4) 0.5722(4) 0.7415(3) 0.0472(19) Uani 1 1 d . . . . .
H03G H 0.4634 0.5454 0.7125 0.057 Uiso 1 1 calc R . . . .
C03H C 0.4162(4) 0.5665(4) 0.8516(3) 0.0403(16) Uani 1 1 d . . . . .
H03H H 0.4005 0.5912 0.8812 0.048 Uiso 1 1 calc R . . . .
H03I H 0.4277 0.5109 0.8645 0.048 Uiso 1 1 calc R . . . .
C03I C -0.0941(4) 1.0724(4) 0.5387(3) 0.0360(15) Uani 1 1 d . . . . .
H3BA H -0.1087 1.0385 0.5216 0.043 Uiso 1 1 calc R . . . .
HH H -0.1434 1.1100 0.5481 0.043 Uiso 1 1 calc R . . . .
C03J C 0.2493(4) 0.7463(4) 1.0892(2) 0.0393(17) Uani 1 1 d . . . . .
H03J H 0.2507 0.8001 1.0755 0.047 Uiso 1 1 calc R . . . .
C03K C 0.1893(4) 0.4986(4) 0.2917(2) 0.0410(17) Uani 1 1 d . . . . .
H0AA H 0.2044 0.4641 0.2675 0.049 Uiso 1 1 calc R . . . .
HI H 0.1631 0.5501 0.2732 0.049 Uiso 1 1 calc R . . . .
C03L C 0.2632(4) 0.5000(3) 0.3130(2) 0.0389(17) Uani 1 1 d . . . . .
H1AA H 0.3003 0.5180 0.2844 0.047 Uiso 1 1 calc R . . . .
C03M C 0.3007(4) 0.6014(4) 1.1617(3) 0.0430(17) Uani 1 1 d . . . . .
H03K H 0.3000 0.5481 1.1759 0.052 Uiso 1 1 calc R . . . .
H03L H 0.3362 0.6140 1.1809 0.052 Uiso 1 1 calc R . . . .
C03N C 0.2188(4) 0.7365(4) 1.1462(2) 0.0395(16) Uani 1 1 d . . . . .
H03M H 0.2541 0.7495 1.1652 0.047 Uiso 1 1 calc R . . . .
H03N H 0.1648 0.7708 1.1504 0.047 Uiso 1 1 calc R . . . .
C03O C 0.5125(4) -0.1419(4) 0.7505(2) 0.0384(16) Uani 1 1 d . . . . .
H2AA H 0.5636 -0.1755 0.7393 0.046 Uiso 1 1 calc R . . . .
HJ H 0.4690 -0.1563 0.7401 0.046 Uiso 1 1 calc R . . . .
C03P C 0.2304(4) -0.1635(4) 0.6807(3) 0.050(2) Uani 1 1 d . . . . .
H3AA H 0.2241 -0.2123 0.6966 0.060 Uiso 1 1 calc R . . . .
C03Q C 0.3700(4) 0.5554(4) 0.7713(2) 0.0377(16) Uani 1 1 d . . . . .
H03O H 0.3265 0.5745 0.7486 0.045 Uiso 1 1 calc R . . . .
H03P H 0.3786 0.4999 0.7833 0.045 Uiso 1 1 calc R . . . .
C03R C 0.3310(4) 0.6114(4) 1.1050(3) 0.0409(17) Uani 1 1 d . . . . .
H03R H 0.3859 0.5774 1.1010 0.049 Uiso 1 1 calc R . . . .
C03S C 0.5639(4) -0.0479(4) 0.8022(2) 0.0451(18) Uani 1 1 d . . . . .
H4AA H 0.6071 -0.0335 0.8136 0.054 Uiso 1 1 calc R . . . .
C03T C 0.5140(4) 0.5455(4) 0.7779(3) 0.0462(19) Uani 1 1 d . . . . .
H03Q H 0.5245 0.4901 0.7914 0.055 Uiso 1 1 calc R . . . .
H03S H 0.5633 0.5555 0.7587 0.055 Uiso 1 1 calc R . . . .
C03U C 0.0577(5) 0.5745(4) 0.5275(3) 0.0510(20) Uani 1 1 d . . . . .
H0CA H 0.0442 0.5763 0.4935 0.076 Uiso 1 1 calc GR . . . .
HK H 0.0784 0.6175 0.5262 0.076 Uiso 1 1 calc GR . . . .
HL H 0.0101 0.5772 0.5516 0.076 Uiso 1 1 calc GR . . . .
C03V C 0.1320(4) 0.4715(3) 0.3354(2) 0.0334(15) Uani 1 1 d . . . . .
H5AA H 0.0835 0.4707 0.3214 0.040 Uiso 1 1 calc R . . . .
C03W C 0.1203(5) 0.5007(4) 0.5448(3) 0.0449(18) Uani 1 1 d . . . . .
H1CA H 0.1689 0.4992 0.5211 0.054 Uiso 1 1 calc R . . . .
HM H 0.1007 0.4575 0.5434 0.054 Uiso 1 1 calc R . . . .
C03X C 0.5044(4) -0.1511(4) 0.8094(3) 0.0453(18) Uani 1 1 d . . . . .
H6AA H 0.5079 -0.2054 0.8258 0.054 Uiso 1 1 calc R . . . .
C03Y C 0.2668(4) 0.1741(3) 1.0230(2) 0.0391(17) Uani 1 1 d . . . . .
H03T H 0.2171 0.1590 1.0267 0.047 Uiso 1 1 calc R . . . .
H03U H 0.2650 0.1995 1.0511 0.047 Uiso 1 1 calc R . . . .
C03Z C 0.7709(4) 0.2685(4) 0.5094(3) 0.0456(19) Uani 1 1 d . . . . .
H7AA H 0.8276 0.2397 0.5138 0.055 Uiso 1 1 calc R . . . .
C040 C -0.1215(4) 1.0794(4) 0.7036(3) 0.0407(17) Uani 1 1 d . . . . .
H4BA H -0.1280 1.1106 0.6687 0.049 Uiso 1 1 calc R . . . .
HN H -0.1734 1.0705 0.7182 0.049 Uiso 1 1 calc R . . . .
C041 C 0.1084(4) 0.5253(3) 0.3723(3) 0.0369(16) Uani 1 1 d . . . . .
H04K H 0.0813 0.5769 0.3544 0.044 Uiso 1 1 calc R . . . .
H04L H 0.0710 0.5080 0.4005 0.044 Uiso 1 1 calc R . . . .
C042 C 0.4079(4) 0.6973(4) 0.7661(3) 0.047(2) Uani 1 1 d . . . . .
H042 H 0.3976 0.7533 0.7528 0.056 Uiso 1 1 calc R . . . .
C043 C 0.3459(4) 0.1179(4) 0.9312(3) 0.0435(18) Uani 1 1 d . . . . .
H043 H 0.3465 0.0919 0.9031 0.052 Uiso 1 1 calc R . . . .
C044 C 0.2690(4) 0.4447(4) 0.6751(2) 0.0380(16) Uani 1 1 d . . . . .
H2CA H 0.2813 0.4324 0.7110 0.046 Uiso 1 1 calc R . . . .
HO H 0.2361 0.4979 0.6677 0.046 Uiso 1 1 calc R . . . .
C045 C 0.1477(4) 0.4043(4) 0.7067(2) 0.0346(15) Uani 1 1 d . . . . .
H3CA H 0.1193 0.4590 0.7011 0.042 Uiso 1 1 calc R . . . .
HP H 0.1646 0.3886 0.7417 0.042 Uiso 1 1 calc R . . . .
C046 C 0.0904(4) 0.3599(4) 0.7027(2) 0.0360(15) Uani 1 1 d . . . . .
H4CA H 0.0595 0.3867 0.6731 0.043 Uiso 1 1 calc R . . . .
HQ H 0.1213 0.3091 0.6967 0.043 Uiso 1 1 calc R . . . .
C047 C 0.4300(4) 0.6575(4) 0.7215(3) 0.052(2) Uani 1 1 d . . . . .
H04A H 0.4776 0.6697 0.7010 0.062 Uiso 1 1 calc R . . . .
H04B H 0.3859 0.6754 0.6994 0.062 Uiso 1 1 calc R . . . .
C048 C -0.2175(4) 0.8639(4) 0.7898(2) 0.0421(17) Uani 1 1 d . . . . .
H5BA H -0.2653 0.9077 0.7860 0.050 Uiso 1 1 calc R . . . .
HR H -0.2243 0.8259 0.7727 0.050 Uiso 1 1 calc R . . . .
C049 C 0.0344(4) 0.3508(4) 0.7499(3) 0.0435(17) Uani 1 1 d . . . . .
H5CA H -0.0015 0.4011 0.7532 0.052 Uiso 1 1 calc R . . . .
HS H 0.0652 0.3306 0.7800 0.052 Uiso 1 1 calc R . . . .
C04A C 0.2984(4) -0.1558(4) 0.6503(3) 0.050(2) Uani 1 1 d . . . . .
H04M H 0.3391 -0.2006 0.6463 0.060 Uiso 1 1 calc R . . . .
C04B C 0.5688(4) -0.1286(4) 0.8260(2) 0.0453(18) Uani 1 1 d . . . . .
H04P H 0.5632 -0.1356 0.8635 0.054 Uiso 1 1 calc R . . . .
H04Q H 0.6212 -0.1612 0.8156 0.054 Uiso 1 1 calc R . . . .
C04C C 0.1725(4) -0.1001(5) 0.6875(3) 0.056(2) Uani 1 1 d . . . . .
H04R H 0.1247 -0.1041 0.7079 0.068 Uiso 1 1 calc R . . . .
C04D C 0.2695(4) 0.3110(4) 0.6792(3) 0.0485(19) Uani 1 1 d . . . . .
H6CA H 0.2351 0.2787 0.6782 0.058 Uiso 1 1 calc R . . . .
HT H 0.3126 0.3038 0.6515 0.058 Uiso 1 1 calc R . . . .
C04E C -0.0150(4) 0.2979(4) 0.7491(3) 0.0448(18) Uani 1 1 d . . . . .
H7CA H -0.0476 0.3189 0.7203 0.067 Uiso 1 1 calc GR . . . .
HU H -0.0494 0.2926 0.7810 0.067 Uiso 1 1 calc GR . . . .
HV H 0.0202 0.2480 0.7456 0.067 Uiso 1 1 calc GR . . . .
C04F C 0.6508(4) 0.3535(4) 0.5459(3) 0.0451(19) Uani 1 1 d . . . . .
H04S H 0.6283 0.3814 0.5741 0.054 Uiso 1 1 calc R . . . .
C04G C -0.0975(4) 1.1229(4) 0.7356(3) 0.0454(18) Uani 1 1 d . . . . .
H6BA H -0.0434 1.1276 0.7232 0.055 Uiso 1 1 calc R . . . .
HW H -0.0965 1.0944 0.7714 0.055 Uiso 1 1 calc R . . . .
C04H C 0.6013(4) 0.2309(4) 0.7278(2) 0.0362(15) Uani 1 1 d . . . . .
C04I C -0.1446(4) 0.8904(4) 0.7637(3) 0.0430(17) Uani 1 1 d . . . . .
H7BA H -0.1352 0.9259 0.7819 0.052 Uiso 1 1 calc R . . . .
HX H -0.0972 0.8463 0.7647 0.052 Uiso 1 1 calc R . . . .
C04J C -0.2106(4) 0.8295(5) 0.8456(3) 0.056(2) Uani 1 1 d . . . . .
H8BA H -0.1626 0.7869 0.8497 0.084 Uiso 1 1 calc GR . . . .
HY H -0.2572 0.8113 0.8602 0.084 Uiso 1 1 calc GR . . . .
HZ H -0.2074 0.8679 0.8631 0.084 Uiso 1 1 calc GR . . . .
C04K C 0.3393(5) 0.0633(4) 0.9825(3) 0.053(2) Uani 1 1 d . . . . .
H04C H 0.3846 0.0172 0.9841 0.063 Uiso 1 1 calc R . . . .
H04D H 0.2897 0.0479 0.9865 0.063 Uiso 1 1 calc R . . . .
C04M C 0.1006(5) 0.0491(4) 0.9021(3) 0.0481(19) Uani 1 1 d . . . . .
C04N C 0.4231(4) 0.1788(4) 0.9680(3) 0.0457(18) Uani 1 1 d . . . . .
H04N H 0.4737 0.1934 0.9639 0.055 Uiso 1 1 calc R . . . .
C04O C 0.4910(4) 0.5862(4) 0.8215(3) 0.0467(18) Uani 1 1 d . . . . .
H04O H 0.5351 0.5687 0.8442 0.056 Uiso 1 1 calc R . . . .
C04P C 0.6801(5) 0.3688(4) 0.4512(3) 0.055(2) Uani 1 1 d . . . . .
H04T H 0.6772 0.4066 0.4181 0.066 Uiso 1 1 calc R . . . .
C04Q C 0.6554(4) 0.1732(4) 0.7009(3) 0.0424(17) Uani 1 1 d . . . . .
H04U H 0.6804 0.1290 0.7269 0.051 Uiso 1 1 calc R . . . .
H04V H 0.6983 0.1946 0.6812 0.051 Uiso 1 1 calc R . . . .
C04R C 0.3471(4) 0.4379(4) 0.6404(3) 0.0472(19) Uani 1 1 d . . . . .
H8CA H 0.3752 0.3837 0.6417 0.057 Uiso 1 1 calc R . . . .
H3DA H 0.3355 0.4622 0.6048 0.057 Uiso 1 1 calc R . . . .
C04S C 0.4230(4) 0.1390(4) 0.9260(3) 0.049(2) Uani 1 1 d . . . . .
H04E H 0.4294 0.1729 0.8925 0.059 Uiso 1 1 calc R . . . .
H04F H 0.4681 0.0927 0.9280 0.059 Uiso 1 1 calc R . . . .
C04T C 0.4744(4) 0.6704(4) 0.8011(3) 0.052(2) Uani 1 1 d . . . . .
H04G H 0.5230 0.6824 0.7821 0.063 Uiso 1 1 calc R . . . .
H04H H 0.4590 0.6972 0.8298 0.063 Uiso 1 1 calc R . . . .
C04U C 0.3320(4) 0.6946(4) 1.0839(3) 0.049(2) Uani 1 1 d . . . . .
H04I H 0.3673 0.7078 1.1028 0.059 Uiso 1 1 calc R . . . .
H04J H 0.3528 0.7013 1.0476 0.059 Uiso 1 1 calc R . . . .
C04V C 0.0375(5) 0.7567(4) 0.6491(3) 0.059(2) Uani 1 1 d . . . . .
H9BA H 0.0636 0.7403 0.6811 0.070 Uiso 1 1 calc R . . . .
H4DA H 0.0746 0.7755 0.6214 0.070 Uiso 1 1 calc R . . . .
C04W C 0.4854(5) 0.0027(4) 0.8180(3) 0.054(2) Uani 1 1 d . . . . .
H04W H 0.4830 0.0563 0.8021 0.065 Uiso 1 1 calc R . . . .
H04X H 0.4792 -0.0025 0.8555 0.065 Uiso 1 1 calc R . . . .
C04X C 0.4176(5) -0.0194(5) 0.8013(3) 0.058(2) Uani 1 1 d . . . . .
H04Y H 0.3648 0.0128 0.8126 0.070 Uiso 1 1 calc R . . . .
C04Y C 0.6454(4) 0.4097(4) 0.4953(3) 0.053(2) Uani 1 1 d . . . . .
H04Z H 0.6747 0.4469 0.4950 0.063 Uiso 1 1 calc R . . . .
H5DA H 0.5891 0.4378 0.4909 0.063 Uiso 1 1 calc R . . . .
C04Z C 0.7662(5) 0.3240(4) 0.4586(3) 0.059(2) Uani 1 1 d . . . . .
H04 H 0.7881 0.2961 0.4307 0.071 Uiso 1 1 calc R . . . .
H6DA H 0.7982 0.3593 0.4573 0.071 Uiso 1 1 calc R . . . .
C050 C 0.1358(5) -0.0237(5) 1.1071(3) 0.055(2) Uani 1 1 d . . . . .
H050 H 0.1581 -0.0720 1.1275 0.066 Uiso 1 1 calc R . . . .
C051 C 0.0488(5) 0.1212(4) 0.8771(3) 0.051(2) Uani 1 1 d . . . . .
H05A H -0.0049 0.1153 0.8776 0.061 Uiso 1 1 calc R . . . .
H05B H 0.0697 0.1344 0.8411 0.061 Uiso 1 1 calc R . . . .
C052 C -0.0368(5) 0.8201(4) 0.6545(3) 0.051(2) Uani 1 1 d . . . . .
H05X H -0.0765 0.8000 0.6792 0.061 Uiso 1 1 calc R . . . .
H05Y H -0.0594 0.8409 0.6212 0.061 Uiso 1 1 calc R . . . .
C053 C 0.1824(5) 0.0360(4) 0.8955(3) 0.054(2) Uani 1 1 d . . . . .
H053 H 0.2052 0.0737 0.8743 0.065 Uiso 1 1 calc R . . . .
C054 C 0.3392(4) 0.1025(4) 1.0258(3) 0.050(2) Uani 1 1 d . . . . .
H054 H 0.3351 0.0669 1.0594 0.060 Uiso 1 1 calc R . . . .
C055 C 0.7375(4) 0.3100(4) 0.5533(3) 0.052(2) Uani 1 1 d . . . . .
H05H H 0.7411 0.2730 0.5863 0.062 Uiso 1 1 calc R . . . .
H05K H 0.7685 0.3456 0.5535 0.062 Uiso 1 1 calc R . . . .
C056 C 0.1971(6) -0.0876(4) 0.9523(4) 0.073(3) Uani 1 1 d . . . . .
H056 H 0.2302 -0.1348 0.9681 0.088 Uiso 1 1 calc R . . . .
C057 C 0.4156(4) 0.1264(4) 1.0195(3) 0.061(2) Uani 1 1 d . . . . .
H05C H 0.4150 0.1528 1.0469 0.073 Uiso 1 1 calc R . . . .
H05D H 0.4617 0.0810 1.0223 0.073 Uiso 1 1 calc R . . . .
C058 C 0.3994(4) 0.4761(6) 0.6577(3) 0.064(2) Uani 1 1 d . . . . .
H9CA H 0.4090 0.4530 0.6938 0.077 Uiso 1 1 calc R . . . .
H7DA H 0.3717 0.5306 0.6554 0.077 Uiso 1 1 calc R . . . .
C059 C 0.4286(4) -0.0075(4) 0.7424(2) 0.049(2) Uani 1 1 d . . . . .
H05L H 0.3851 -0.0196 0.7303 0.059 Uiso 1 1 calc R . . . .
H05N H 0.4264 0.0463 0.7272 0.059 Uiso 1 1 calc R . . . .
C05A C 0.1834(4) -0.0286(4) 0.6644(3) 0.057(2) Uani 1 1 d . . . . .
H05P H 0.1454 0.0168 0.6703 0.069 Uiso 1 1 calc R . . . .
C05C C 0.4243(4) -0.1029(5) 0.8239(3) 0.053(2) Uani 1 1 d . . . . .
H05Q H 0.4150 -0.1108 0.8615 0.063 Uiso 1 1 calc R . . . .
H05R H 0.3832 -0.1181 0.8115 0.063 Uiso 1 1 calc R . . . .
C05D C 0.0686(5) -0.0048(4) 0.9353(3) 0.058(2) Uani 1 1 d . . . . .
H05E H 0.0126 0.0049 0.9409 0.070 Uiso 1 1 calc R . . . .
C05E C -0.1546(5) 1.2017(4) 0.7335(3) 0.058(2) Uani 1 1 d . . . . .
H05Z H -0.1569 1.2295 0.6980 0.088 Uiso 1 1 calc GR . . . .
H8DA H -0.1360 1.2292 0.7532 0.088 Uiso 1 1 calc GR . . . .
H9DA H -0.2076 1.1972 0.7479 0.088 Uiso 1 1 calc GR . . . .
C05F C 0.0442(5) 0.0975(4) 1.0973(3) 0.054(2) Uani 1 1 d . . . . .
H05F H 0.0020 0.1334 1.1115 0.065 Uiso 1 1 calc R . . . .
C05G C 0.1273(4) 0.0642(4) 1.0284(3) 0.053(2) Uani 1 1 d . . . . .
H05G H 0.1456 0.0755 0.9934 0.063 Uiso 1 1 calc R . . . .
C05H C 0.5387(4) 0.2167(4) 0.7611(3) 0.0489(19) Uani 1 1 d . . . . .
H05S H 0.5276 0.1691 0.7666 0.059 Uiso 1 1 calc R . . . .
C05I C 0.1168(6) -0.0742(5) 0.9612(4) 0.072(3) Uani 1 1 d . . . . .
H05I H 0.0937 -0.1103 0.9842 0.086 Uiso 1 1 calc R . . . .
C05J C 0.2320(6) -0.0330(5) 0.9201(4) 0.072(3) Uani 1 1 d . . . . .
H05J H 0.2881 -0.0425 0.9151 0.086 Uiso 1 1 calc R . . . .
C05K C 0.0192(6) 0.6888(5) 0.6371(4) 0.095(4) Uani 1 1 d . . . . .
H05 H -0.0033 0.7040 0.6042 0.143 Uiso 1 1 calc GR . . . .
H0EA H -0.0190 0.6712 0.6638 0.143 Uiso 1 1 calc GR . . . .
H1EA H 0.0682 0.6477 0.6356 0.143 Uiso 1 1 calc GR . . . .
C05L C 0.4915(5) 0.2717(4) 0.7870(3) 0.056(2) Uani 1 1 d . . . . .
H05T H 0.4487 0.2614 0.8108 0.068 Uiso 1 1 calc R . . . .
C05M C 0.0756(5) 0.0297(4) 1.1283(3) 0.060(2) Uani 1 1 d . . . . .
H05M H 0.0570 0.0193 1.1634 0.072 Uiso 1 1 calc R . . . .
C05O C 0.1623(5) -0.0071(4) 1.0579(3) 0.057(2) Uani 1 1 d . . . . .
H05O H 0.2041 -0.0429 1.0432 0.069 Uiso 1 1 calc R . . . .
N05P N 0.7251(6) 0.0530(6) 0.8110(4) 0.097(3) Uani 1 1 d . . . . .
C05Q C 0.6159(5) 0.3017(4) 0.7186(3) 0.059(2) Uani 1 1 d . . . . .
H05U H 0.6594 0.3114 0.6953 0.071 Uiso 1 1 calc R . . . .
C05R C 0.6851(6) 0.0812(5) 0.8419(4) 0.067(2) Uani 1 1 d . . . . .
C05S C 0.2066(6) 0.8976(5) 0.8152(4) 0.071(3) Uiso 1 1 d . . . . .
C05T C 0.5685(5) 0.3571(5) 0.7424(4) 0.073(3) Uani 1 1 d . . . . .
H05V H 0.5774 0.4059 0.7348 0.087 Uiso 1 1 calc R . . . .
C05U C 0.5068(5) 0.3413(5) 0.7779(3) 0.066(3) Uani 1 1 d . . . . .
H05W H 0.4751 0.3788 0.7961 0.079 Uiso 1 1 calc R . . . .
C05V C 0.3054(6) 0.2841(5) 0.7293(3) 0.085(3) Uani 1 1 d . . . . .
H0DA H 0.3540 0.3010 0.7260 0.102 Uiso 1 1 calc R . . . .
H2EA H 0.2675 0.3074 0.7555 0.102 Uiso 1 1 calc R . . . .
C05W C 0.1341(9) 0.9417(8) 0.8001(6) 0.122(5) Uiso 1 1 d . . . . .
C05X C 0.3261(7) 0.1992(6) 0.7462(5) 0.113(3) Uani 1 1 d . U . . .
H1DA H 0.3587 0.1834 0.7755 0.135 Uiso 1 1 calc R . . . .
H3EA H 0.3582 0.1758 0.7181 0.135 Uiso 1 1 calc R . . . .
C05Y C 0.6370(6) 0.1164(6) 0.8819(4) 0.083(3) Uani 1 1 d . . . . .
C05Z C 0.4796(5) 0.4680(7) 0.6248(3) 0.091(4) Uani 1 1 d . . . . .
H2DA H 0.4702 0.4874 0.5888 0.137 Uiso 1 1 calc GR . . . .
H4EA H 0.5097 0.4144 0.6300 0.137 Uiso 1 1 calc GR . . . .
H5EA H 0.5100 0.4970 0.6347 0.137 Uiso 1 1 calc GR . . . .
C060 C 0.4033(7) 0.8061(7) 0.9669(5) 0.096(3) Uiso 1 1 d . . . . .
N061 N 0.3867(7) 0.8499(7) 0.9938(4) 0.125(4) Uiso 1 1 d . . . . .
C062 C 0.4259(8) 0.7485(8) 0.9383(5) 0.118(4) Uiso 1 1 d . . . . .
N063 N 0.0732(10) 0.9854(9) 0.7866(6) 0.191(6) Uiso 1 1 d . . . . .
C066 C 0.2501(7) 0.1701(6) 0.7622(4) 0.113(3) Uani 1 1 d . U . . .
H06A H 0.2199 0.1908 0.7914 0.169 Uiso 1 1 calc GR . . . .
H06B H 0.2657 0.1146 0.7716 0.169 Uiso 1 1 calc GR . . . .
H06C H 0.2171 0.1868 0.7336 0.169 Uiso 1 1 calc GR . . . .
C2 C 0.0080(5) 1.2024(5) 0.6106(3) 0.062(2) Uiso 1 1 d . . . . .
N0AA N 0.0418(5) 1.1424(5) 0.6335(4) 0.098(3) Uiso 1 1 d . . . . .
C1 C -0.0319(4) 1.2714(4) 0.5819(3) 0.0500(19) Uiso 1 1 d . . . . .
C3 C 0.4514(13) 0.4062(13) 0.9636(9) 0.220(9) Uiso 1 1 d . . . . .
N1AA N 0.4635(9) 0.4273(9) 1.0515(7) 0.182(6) Uiso 1 1 d . . . . .
C0AA C 0.4578(16) 0.4442(16) 1.0049(12) 0.260(12) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo01 O00Q 1.741(3) . ?
Mo01 O00R 1.806(3) . ?
Mo01 O00T 1.721(4) . ?
Mo01 O00Y 1.806(3) . ?
Mo02 O00N 1.720(3) . ?
Mo02 O00S 1.802(3) . ?
Mo02 O019 1.740(3) . ?
Mo02 O01N 1.809(4) . ?
Mo03 O00P 1.866(4) . ?
Mo03 O00Y 2.343(3) 2_567 ?
Mo03 O013 2.020(4) . ?
Mo03 O01K 1.743(4) . ?
Mo03 O01O 2.112(4) . ?
Mo03 O01V 1.690(3) . ?
Mo04 O00X 1.751(4) . ?
Mo04 O015 2.086(4) . ?
Mo04 O01D 1.873(4) . ?
Mo04 O01J 2.031(4) 2_656 ?
Mo04 O01N 2.316(4) . ?
Mo04 O024 1.691(4) . ?
Mo05 O00R 2.357(4) 2_567 ?
Mo05 O00W 1.913(4) . ?
Mo05 O018 2.332(3) . ?
Mo05 O01P 1.927(4) . ?
Mo05 O020 1.700(4) . ?
Mo05 O026 1.711(4) . ?
Mo06 O00P 1.944(4) . ?
Mo06 O00W 1.915(3) . ?
Mo06 O00Y 2.364(3) 2_567 ?
Mo06 O018 2.291(4) . ?
Mo06 O01T 1.717(4) . ?
Mo06 O023 1.694(4) . ?
Mo07 O00S 2.359(3) . ?
Mo07 O012 1.912(3) . ?
Mo07 O01F 1.936(4) . ?
Mo07 O01L 2.320(4) . ?
Mo07 O01R 1.720(4) . ?
Mo07 O025 1.694(4) . ?
Mo08 O00S 2.360(3) . ?
Mo08 O01F 1.868(4) . ?
Mo08 O01H 2.102(4) . ?
Mo08 O01I 1.754(4) . ?
Mo08 O01M 2.025(3) . ?
Mo08 O027 1.691(4) . ?
Mo09 O012 1.916(4) . ?
Mo09 O01D 1.926(4) . ?
Mo09 O01G 1.718(4) . ?
Mo09 O01L 2.319(3) . ?
Mo09 O01N 2.379(3) . ?
Mo09 O01Z 1.688(4) . ?
Mo0A O00R 2.319(4) 2_567 ?
Mo0A O00U 2.029(4) . ?
Mo0A O00Z 2.105(3) . ?
Mo0A O01P 1.880(4) . ?
Mo0A O01S 1.745(4) . ?
Mo0A O021 1.689(4) . ?
Co0B O00Q 2.086(4) . ?
Co0B O00T 2.167(4) 2_567 ?
Co0B O00V 2.051(3) . ?
Co0B O014 2.048(3) . ?
Co0B O016 2.161(4) . ?
Co0B N02A 2.142(5) . ?
Co0C O00N 2.164(3) 2_656 ?
Co0C O00O 2.071(4) . ?
Co0C O010 2.139(4) . ?
Co0C O019 2.075(4) . ?
Co0C O01B 2.072(4) 2_656 ?
Co0C N029 2.104(4) . ?
Co0D O00X 2.048(4) 2_656 ?
Co0D O011 1.987(4) . ?
Co0D O017 1.972(4) . ?
Co0D O01C 1.973(4) . ?
Co0D O01E 2.192(4) . ?
Co0E O011 2.197(3) . ?
Co0E O01E 1.985(4) . ?
Co0E O01I 2.052(4) . ?
Co0E O01W 1.979(4) . ?
Co0E O022 2.012(4) . ?
Co0F O01A 1.977(4) . ?
Co0F O01K 2.089(4) . ?
Co0F O01U 1.981(4) . ?
Co0F O01X 1.967(4) . ?
Co0F O01Y 2.203(4) 2_567 ?
Co0G O01Q 1.997(4) . ?
Co0G O01S 2.076(4) 2_567 ?
Co0G O01U 2.362(4) . ?
Co0G O01Y 2.091(4) 2_567 ?
Co0G O028 2.016(4) . ?
Co0G N02Q 2.276(6) . ?
P00H O00V 1.518(4) . ?
P00H O013 1.550(4) . ?
P00H O01U 1.532(4) . ?
P00H C02D 1.822(6) . ?
P00I O00O 1.513(4) . ?
P00I O011 1.538(4) . ?
P00I O01J 1.549(4) . ?
P00I C02F 1.826(5) . ?
P00J O00Z 1.528(4) . ?
P00J O018 1.561(4) . ?
P00J O01O 1.535(4) . ?
P00J C02L 1.810(5) . ?
P00K O01B 1.513(4) . ?
P00K O01E 1.534(4) . ?
P00K O01M 1.548(4) . ?
P00K C02N 1.830(6) . ?
P00L O015 1.535(4) . ?
P00L O01H 1.524(4) . ?
P00L O01L 1.555(4) . ?
P00L C02E 1.809(6) . ?
P00M O00U 1.548(4) . ?
P00M O014 1.506(4) . ?
P00M O01Y 1.531(4) . ?
P00M C02M 1.824(6) . ?
O00N Co0C 2.164(3) 2_656 ?
O00R Mo05 2.357(4) 2_567 ?
O00R Mo0A 2.319(4) 2_567 ?
O00T Co0B 2.167(4) 2_567 ?
O00X Co0D 2.048(4) 2_656 ?
O00Y Mo03 2.343(3) 2_567 ?
O00Y Mo06 2.364(3) 2_567 ?
O010 H01G 0.8753 . ?
O010 H01H 0.8741 . ?
O016 H01A 0.8971 . ?
O016 H01B 0.8974 . ?
O017 H01I 0.8653 . ?
O017 H01J 0.8579 . ?
O01A H01C 0.8908 . ?
O01A H01D 0.8901 . ?
O01B Co0C 2.072(4) 2_656 ?
O01C C02G 1.274(7) . ?
O01J Mo04 2.031(4) 2_656 ?
O01Q H01E 0.8788 . ?
O01Q H01F 0.8794 . ?
O01S Co0G 2.076(4) 2_567 ?
O01W H01K 0.8678 . ?
O01W H01L 0.8648 . ?
O01X C02J 1.322(7) . ?
O01Y Co0F 2.203(4) 2_567 ?
O01Y Co0G 2.091(4) 2_567 ?
O022 C02G 1.239(7) . ?
O028 C02J 1.232(7) . ?
N029 C035 1.335(8) . ?
N029 C04A 1.333(8) . ?
N02A C02I 1.323(7) . ?
N02A C02S 1.342(7) . ?
N02B C02X 1.507(7) . ?
N02B C037 1.512(8) . ?
N02B C03A 1.521(7) . ?
N02B C03C 1.523(8) . ?
N02C C02Z 1.519(8) . ?
N02C C044 1.524(8) . ?
N02C C045 1.516(8) . ?
N02C C04D 1.514(8) . ?
C02D C02U 1.549(8) . ?
C02D C02W 1.534(8) . ?
C02D C03Y 1.540(8) . ?
C02E C02O 1.536(7) . ?
C02E C02P 1.553(8) . ?
C02E C02R 1.539(8) . ?
C02F C03F 1.538(8) . ?
C02F C03O 1.540(8) . ?
C02F C059 1.533(8) . ?
C02G C04Q 1.524(8) . ?
C02H H02H 1.0000 . ?
C02H C02O 1.541(7) . ?
C02H C03B 1.532(9) . ?
C02H C041 1.524(9) . ?
C02I H02I 0.9500 . ?
C02I C02T 1.377(8) . ?
C02J C051 1.508(8) . ?
C02K H02G 0.9900 . ?
C02K H02J 0.9900 . ?
C02K C02N 1.533(8) . ?
C02K C03Z 1.529(8) . ?
C02L C038 1.548(8) . ?
C02L C03H 1.558(8) . ?
C02L C03Q 1.521(8) . ?
C02M C02V 1.549(8) . ?
C02M C032 1.544(8) . ?
C02M C03D 1.540(8) . ?
C02N C034 1.523(8) . ?
C02N C03E 1.561(8) . ?
C02O H02K 0.9900 . ?
C02O H02L 0.9900 . ?
C02P H02M 0.9900 . ?
C02P H02N 0.9900 . ?
C02P C03L 1.525(8) . ?
N02Q C05F 1.356(9) . ?
N02Q C05G 1.335(9) . ?
C02R H02O 0.9900 . ?
C02R H02P 0.9900 . ?
C02R C03V 1.544(8) . ?
C02S H02S 0.9500 . ?
C02S C033 1.376(8) . ?
C02T H02T 0.9500 . ?
C02T C036 1.372(9) . ?
C02U H02A 0.9900 . ?
C02U H02B 0.9900 . ?
C02U C043 1.536(8) . ?
C02V H02C 0.9900 . ?
C02V H02D 0.9900 . ?
C02V C03J 1.542(9) . ?
C02W H02E 0.9900 . ?
C02W H02F 0.9900 . ?
C02W C04N 1.553(8) . ?
C02X H02Q 0.9900 . ?
C02X H02R 0.9900 . ?
C02X C052 1.519(9) . ?
C02Y H02U 0.9900 . ?
C02Y H02V 0.9900 . ?
C02Y C02Z 1.531(9) . ?
C02Y C03W 1.532(9) . ?
C02Z H02W 0.9900 . ?
C02Z H02X 0.9900 . ?
C030 H8AA 0.9800 . ?
C030 H 0.9800 . ?
C030 HA 0.9800 . ?
C030 C03I 1.524(8) . ?
C031 H9AA 0.9900 . ?
C031 HB 0.9900 . ?
C031 C03C 1.530(8) . ?
C031 C03I 1.529(9) . ?
C032 H03A 0.9900 . ?
C032 H03B 0.9900 . ?
C032 C039 1.531(8) . ?
C033 H033 0.9500 . ?
C033 C036 1.365(9) . ?
C034 H03V 0.9900 . ?
C034 H03W 0.9900 . ?
C034 C04P 1.557(9) . ?
C035 H035 0.9500 . ?
C035 C05A 1.384(9) . ?
C036 H036 0.9500 . ?
C037 H0BA 0.9900 . ?
C037 HC 0.9900 . ?
C037 C04I 1.513(9) . ?
C038 H03C 0.9900 . ?
C038 H03D 0.9900 . ?
C038 C042 1.533(8) . ?
C039 H039 1.0000 . ?
C039 C03M 1.524(9) . ?
C039 C03N 1.530(9) . ?
C03A H1BA 0.9900 . ?
C03A HD 0.9900 . ?
C03A C040 1.519(8) . ?
C03B H03X 0.9900 . ?
C03B H03Y 0.9900 . ?
C03B C03L 1.548(9) . ?
C03C H2BA 0.9900 . ?
C03C HE 0.9900 . ?
C03D H03E 0.9900 . ?
C03D H03F 0.9900 . ?
C03D C03R 1.527(9) . ?
C03E H03Z 0.9900 . ?
C03E HF 0.9900 . ?
C03E C04F 1.542(8) . ?
C03F H03 0.9900 . ?
C03F HG 0.9900 . ?
C03F C03S 1.551(8) . ?
C03G H03G 1.0000 . ?
C03G C03Q 1.551(8) . ?
C03G C03T 1.554(10) . ?
C03G C047 1.522(10) . ?
C03H H03H 0.9900 . ?
C03H H03I 0.9900 . ?
C03H C04O 1.541(9) . ?
C03I H3BA 0.9900 . ?
C03I HH 0.9900 . ?
C03J H03J 1.0000 . ?
C03J C03N 1.543(8) . ?
C03J C04U 1.506(10) . ?
C03K H0AA 0.9900 . ?
C03K HI 0.9900 . ?
C03K C03L 1.523(10) . ?
C03K C03V 1.530(9) . ?
C03L H1AA 1.0000 . ?
C03M H03K 0.9900 . ?
C03M H03L 0.9900 . ?
C03M C03R 1.536(9) . ?
C03N H03M 0.9900 . ?
C03N H03N 0.9900 . ?
C03O H2AA 0.9900 . ?
C03O HJ 0.9900 . ?
C03O C03X 1.558(9) . ?
C03P H3AA 0.9500 . ?
C03P C04A 1.376(9) . ?
C03P C04C 1.354(10) . ?
C03Q H03O 0.9900 . ?
C03Q H03P 0.9900 . ?
C03R H03R 1.0000 . ?
C03R C04U 1.541(10) . ?
C03S H4AA 1.0000 . ?
C03S C04B 1.486(10) . ?
C03S C04W 1.501(10) . ?
C03T H03Q 0.9900 . ?
C03T H03S 0.9900 . ?
C03T C04O 1.506(10) . ?
C03U H0CA 0.9800 . ?
C03U HK 0.9800 . ?
C03U HL 0.9800 . ?
C03U C03W 1.521(10) . ?
C03V H5AA 1.0000 . ?
C03V C041 1.525(9) . ?
C03W H1CA 0.9900 . ?
C03W HM 0.9900 . ?
C03X H6AA 1.0000 . ?
C03X C04B 1.497(10) . ?
C03X C05C 1.491(10) . ?
C03Y H03T 0.9900 . ?
C03Y H03U 0.9900 . ?
C03Y C054 1.557(8) . ?
C03Z H7AA 1.0000 . ?
C03Z C04Z 1.514(11) . ?
C03Z C055 1.532(10) . ?
C040 H4BA 0.9900 . ?
C040 HN 0.9900 . ?
C040 C04G 1.515(9) . ?
C041 H04K 0.9900 . ?
C041 H04L 0.9900 . ?
C042 H042 1.0000 . ?
C042 C047 1.518(11) . ?
C042 C04T 1.523(10) . ?
C043 H043 1.0000 . ?
C043 C04K 1.532(9) . ?
C043 C04S 1.513(10) . ?
C044 H2CA 0.9900 . ?
C044 HO 0.9900 . ?
C044 C04R 1.539(9) . ?
C045 H3CA 0.9900 . ?
C045 HP 0.9900 . ?
C045 C046 1.530(9) . ?
C046 H4CA 0.9900 . ?
C046 HQ 0.9900 . ?
C046 C049 1.501(9) . ?
C047 H04A 0.9900 . ?
C047 H04B 0.9900 . ?
C048 H5BA 0.9900 . ?
C048 HR 0.9900 . ?
C048 C04I 1.533(9) . ?
C048 C04J 1.504(9) . ?
C049 H5CA 0.9900 . ?
C049 HS 0.9900 . ?
C049 C04E 1.520(9) . ?
C04A H04M 0.9500 . ?
C04B H04P 0.9900 . ?
C04B H04Q 0.9900 . ?
C04C H04R 0.9500 . ?
C04C C05A 1.399(10) . ?
C04D H6CA 0.9900 . ?
C04D HT 0.9900 . ?
C04D C05V 1.503(10) . ?
C04E H7CA 0.9800 . ?
C04E HU 0.9800 . ?
C04E HV 0.9800 . ?
C04F H04S 1.0000 . ?
C04F C04Y 1.515(11) . ?
C04F C055 1.531(10) . ?
C04G H6BA 0.9900 . ?
C04G HW 0.9900 . ?
C04G C05E 1.523(10) . ?
C04H C04Q 1.479(8) . ?
C04H C05H 1.367(10) . ?
C04H C05Q 1.394(10) . ?
C04I H7BA 0.9900 . ?
C04I HX 0.9900 . ?
C04J H8BA 0.9800 . ?
C04J HY 0.9800 . ?
C04J HZ 0.9800 . ?
C04K H04C 0.9900 . ?
C04K H04D 0.9900 . ?
C04K C054 1.535(10) . ?
C04M C051 1.468(10) . ?
C04M C053 1.388(10) . ?
C04M C05D 1.381(10) . ?
C04N H04N 1.0000 . ?
C04N C04S 1.514(10) . ?
C04N C057 1.515(10) . ?
C04O H04O 1.0000 . ?
C04O C04T 1.505(10) . ?
C04P H04T 1.0000 . ?
C04P C04Y 1.533(11) . ?
C04P C04Z 1.526(11) . ?
C04Q H04U 0.9900 . ?
C04Q H04V 0.9900 . ?
C04R H8CA 0.9900 . ?
C04R H3DA 0.9900 . ?
C04R C058 1.523(10) . ?
C04S H04E 0.9900 . ?
C04S H04F 0.9900 . ?
C04T H04G 0.9900 . ?
C04T H04H 0.9900 . ?
C04U H04I 0.9900 . ?
C04U H04J 0.9900 . ?
C04V H9BA 0.9900 . ?
C04V H4DA 0.9900 . ?
C04V C052 1.506(10) . ?
C04V C05K 1.533(11) . ?
C04W H04W 0.9900 . ?
C04W H04X 0.9900 . ?
C04W C04X 1.549(11) . ?
C04X H04Y 1.0000 . ?
C04X C059 1.551(9) . ?
C04X C05C 1.523(11) . ?
C04Y H04Z 0.9900 . ?
C04Y H5DA 0.9900 . ?
C04Z H04 0.9900 . ?
C04Z H6DA 0.9900 . ?
C050 H050 0.9500 . ?
C050 C05M 1.392(11) . ?
C050 C05O 1.338(11) . ?
C051 H05A 0.9900 . ?
C051 H05B 0.9900 . ?
C052 H05X 0.9900 . ?
C052 H05Y 0.9900 . ?
C053 H053 0.9500 . ?
C053 C05J 1.412(11) . ?
C054 H054 1.0000 . ?
C054 C057 1.526(11) . ?
C055 H05H 0.9900 . ?
C055 H05K 0.9900 . ?
C056 H056 0.9500 . ?
C056 C05I 1.364(12) . ?
C056 C05J 1.409(12) . ?
C057 H05C 0.9900 . ?
C057 H05D 0.9900 . ?
C058 H9CA 0.9900 . ?
C058 H7DA 0.9900 . ?
C058 C05Z 1.545(10) . ?
C059 H05L 0.9900 . ?
C059 H05N 0.9900 . ?
C05A H05P 0.9500 . ?
C05C H05Q 0.9900 . ?
C05C H05R 0.9900 . ?
C05D H05E 0.9500 . ?
C05D C05I 1.419(11) . ?
C05E H05Z 0.9800 . ?
C05E H8DA 0.9800 . ?
C05E H9DA 0.9800 . ?
C05F H05F 0.9500 . ?
C05F C05M 1.362(10) . ?
C05G H05G 0.9500 . ?
C05G C05O 1.404(10) . ?
C05H H05S 0.9500 . ?
C05H C05L 1.387(9) . ?
C05I H05I 0.9500 . ?
C05J H05J 0.9500 . ?
C05K H05 0.9800 . ?
C05K H0EA 0.9800 . ?
C05K H1EA 0.9800 . ?
C05L H05T 0.9500 . ?
C05L C05U 1.379(11) . ?
C05M H05M 0.9500 . ?
C05O H05O 0.9500 . ?
N05P C05R 1.140(11) . ?
C05Q H05U 0.9500 . ?
C05Q C05T 1.362(10) . ?
C05R C05Y 1.440(13) . ?
C05S C05W 1.368(16) . ?
C05T H05V 0.9500 . ?
C05T C05U 1.394(12) . ?
C05U H05W 0.9500 . ?
C05V H0DA 0.9900 . ?
C05V H2EA 0.9900 . ?
C05V C05X 1.502(13) . ?
C05W N063 1.195(18) . ?
C05X H1DA 0.9900 . ?
C05X H3EA 0.9900 . ?
C05X C066 1.567(15) . ?
C05Z H2DA 0.9800 . ?
C05Z H4EA 0.9800 . ?
C05Z H5EA 0.9800 . ?
C060 N061 1.180(14) . ?
C060 C062 1.415(16) . ?
C066 H06A 0.9800 . ?
C066 H06B 0.9800 . ?
C066 H06C 0.9800 . ?
C2 N0AA 1.182(11) . ?
C2 C1 1.391(11) . ?
C3 C0AA 1.51(3) . ?
N1AA C0AA 1.24(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O00Q Mo01 O00R 108.88(16) . . ?
O00Q Mo01 O00Y 110.65(16) . . ?
O00T Mo01 O00Q 109.05(16) . . ?
O00T Mo01 O00R 109.88(16) . . ?
O00T Mo01 O00Y 108.30(16) . . ?
O00Y Mo01 O00R 110.06(15) . . ?
O00N Mo02 O00S 108.34(16) . . ?
O00N Mo02 O019 109.20(16) . . ?
O00N Mo02 O01N 108.38(16) . . ?
O00S Mo02 O01N 111.22(16) . . ?
O019 Mo02 O00S 110.18(16) . . ?
O019 Mo02 O01N 109.48(16) . . ?
O00P Mo03 O00Y 75.92(13) . 2_567 ?
O00P Mo03 O013 154.74(14) . . ?
O00P Mo03 O01O 84.48(15) . . ?
O013 Mo03 O00Y 81.64(13) . 2_567 ?
O013 Mo03 O01O 79.41(14) . . ?
O01K Mo03 O00P 99.55(16) . . ?
O01K Mo03 O00Y 84.90(14) . 2_567 ?
O01K Mo03 O013 89.74(15) . . ?
O01K Mo03 O01O 160.39(15) . . ?
O01O Mo03 O00Y 77.43(13) . 2_567 ?
O01V Mo03 O00P 100.75(16) . . ?
O01V Mo03 O00Y 171.47(16) . 2_567 ?
O01V Mo03 O013 99.80(16) . . ?
O01V Mo03 O01K 103.48(17) . . ?
O01V Mo03 O01O 94.51(16) . . ?
O00X Mo04 O015 158.24(16) . . ?
O00X Mo04 O01D 99.72(16) . . ?
O00X Mo04 O01J 89.91(15) . 2_656 ?
O00X Mo04 O01N 83.54(14) . . ?
O015 Mo04 O01N 76.97(13) . . ?
O01D Mo04 O015 85.13(15) . . ?
O01D Mo04 O01J 156.06(15) . 2_656 ?
O01D Mo04 O01N 76.37(14) . . ?
O01J Mo04 O015 78.32(14) 2_656 . ?
O01J Mo04 O01N 83.09(13) 2_656 . ?
O024 Mo04 O00X 103.90(18) . . ?
O024 Mo04 O015 96.01(17) . . ?
O024 Mo04 O01D 100.12(17) . . ?
O024 Mo04 O01J 98.72(16) . 2_656 ?
O024 Mo04 O01N 172.30(15) . . ?
O00W Mo05 O00R 80.81(14) . 2_567 ?
O00W Mo05 O018 72.35(14) . . ?
O00W Mo05 O01P 147.34(15) . . ?
O018 Mo05 O00R 74.65(12) . 2_567 ?
O01P Mo05 O00R 73.21(14) . 2_567 ?
O01P Mo05 O018 81.81(14) . . ?
O020 Mo05 O00R 166.63(16) . 2_567 ?
O020 Mo05 O00W 102.09(17) . . ?
O020 Mo05 O018 93.65(15) . . ?
O020 Mo05 O01P 99.11(17) . . ?
O020 Mo05 O026 104.63(18) . . ?
O026 Mo05 O00R 87.75(15) . 2_567 ?
O026 Mo05 O00W 97.73(17) . . ?
O026 Mo05 O018 160.81(15) . . ?
O026 Mo05 O01P 100.63(17) . . ?
O00P Mo06 O00Y 74.08(13) . 2_567 ?
O00P Mo06 O018 81.86(14) . . ?
O00W Mo06 O00P 148.13(15) . . ?
O00W Mo06 O00Y 80.23(14) . 2_567 ?
O00W Mo06 O018 73.28(14) . . ?
O018 Mo06 O00Y 74.55(12) . 2_567 ?
O01T Mo06 O00P 99.70(16) . . ?
O01T Mo06 O00W 97.76(16) . . ?
O01T Mo06 O00Y 87.73(15) . 2_567 ?
O01T Mo06 O018 161.15(15) . . ?
O023 Mo06 O00P 97.16(16) . . ?
O023 Mo06 O00W 103.71(17) . . ?
O023 Mo06 O00Y 165.65(16) . 2_567 ?
O023 Mo06 O018 93.19(16) . . ?
O023 Mo06 O01T 105.17(18) . . ?
O012 Mo07 O00S 79.80(14) . . ?
O012 Mo07 O01F 147.03(15) . . ?
O012 Mo07 O01L 73.23(14) . . ?
O01F Mo07 O00S 74.08(13) . . ?
O01F Mo07 O01L 80.90(14) . . ?
O01L Mo07 O00S 75.42(12) . . ?
O01R Mo07 O00S 87.44(15) . . ?
O01R Mo07 O012 98.82(16) . . ?
O01R Mo07 O01F 99.74(17) . . ?
O01R Mo07 O01L 162.05(15) . . ?
O025 Mo07 O00S 166.49(16) . . ?
O025 Mo07 O012 102.84(17) . . ?
O025 Mo07 O01F 98.33(17) . . ?
O025 Mo07 O01L 92.53(16) . . ?
O025 Mo07 O01R 105.05(18) . . ?
O01F Mo08 O00S 75.17(14) . . ?
O01F Mo08 O01H 84.75(15) . . ?
O01F Mo08 O01M 154.43(15) . . ?
O01H Mo08 O00S 76.95(13) . . ?
O01I Mo08 O00S 83.97(15) . . ?
O01I Mo08 O01F 99.95(16) . . ?
O01I Mo08 O01H 158.52(15) . . ?
O01I Mo08 O01M 90.20(15) . . ?
O01M Mo08 O00S 82.73(13) . . ?
O01M Mo08 O01H 77.79(14) . . ?
O027 Mo08 O00S 171.97(16) . . ?
O027 Mo08 O01F 100.37(17) . . ?
O027 Mo08 O01H 96.12(17) . . ?
O027 Mo08 O01I 103.53(18) . . ?
O027 Mo08 O01M 99.94(16) . . ?
O012 Mo09 O01D 146.24(15) . . ?
O012 Mo09 O01L 73.18(14) . . ?
O012 Mo09 O01N 78.99(14) . . ?
O01D Mo09 O01L 80.55(14) . . ?
O01D Mo09 O01N 73.90(14) . . ?
O01G Mo09 O012 99.03(17) . . ?
O01G Mo09 O01D 99.48(17) . . ?
O01G Mo09 O01L 161.71(15) . . ?
O01G Mo09 O01N 87.45(15) . . ?
O01L Mo09 O01N 74.92(12) . . ?
O01Z Mo09 O012 101.86(17) . . ?
O01Z Mo09 O01D 100.24(17) . . ?
O01Z Mo09 O01G 105.08(18) . . ?
O01Z Mo09 O01L 92.84(16) . . ?
O01Z Mo09 O01N 167.03(16) . . ?
O00U Mo0A O00R 82.34(14) . 2_567 ?
O00U Mo0A O00Z 78.48(14) . . ?
O00Z Mo0A O00R 76.08(13) . 2_567 ?
O01P Mo0A O00R 74.93(14) . 2_567 ?
O01P Mo0A O00U 154.75(15) . . ?
O01P Mo0A O00Z 85.42(15) . . ?
O01S Mo0A O00R 87.22(15) . 2_567 ?
O01S Mo0A O00U 89.69(16) . . ?
O01S Mo0A O00Z 160.59(15) . . ?
O01S Mo0A O01P 99.90(16) . . ?
O021 Mo0A O00R 168.58(16) . 2_567 ?
O021 Mo0A O00U 100.23(17) . . ?
O021 Mo0A O00Z 93.44(16) . . ?
O021 Mo0A O01P 100.03(17) . . ?
O021 Mo0A O01S 103.86(18) . . ?
O00Q Co0B O00T 90.64(13) . 2_567 ?
O00Q Co0B O016 172.98(14) . . ?
O00Q Co0B N02A 89.74(16) . . ?
O00V Co0B O00Q 91.68(14) . . ?
O00V Co0B O00T 94.02(13) . 2_567 ?
O00V Co0B O016 89.50(14) . . ?
O00V Co0B N02A 89.89(15) . . ?
O014 Co0B O00Q 87.78(14) . . ?
O014 Co0B O00T 90.98(14) . 2_567 ?
O014 Co0B O00V 174.98(15) . . ?
O014 Co0B O016 91.63(14) . . ?
O014 Co0B N02A 85.11(16) . . ?
O016 Co0B O00T 82.38(13) . 2_567 ?
N02A Co0B O00T 176.06(15) . 2_567 ?
N02A Co0B O016 97.18(16) . . ?
O00O Co0C O00N 94.89(13) . 2_656 ?
O00O Co0C O010 90.67(14) . . ?
O00O Co0C O019 89.65(14) . . ?
O00O Co0C O01B 169.91(14) . 2_656 ?
O00O Co0C N029 85.68(15) . . ?
O010 Co0C O00N 83.70(13) . 2_656 ?
O019 Co0C O00N 87.27(13) . 2_656 ?
O019 Co0C O010 170.95(14) . . ?
O019 Co0C N029 90.70(16) . . ?
O01B Co0C O00N 95.01(14) 2_656 2_656 ?
O01B Co0C O010 88.48(14) 2_656 . ?
O01B Co0C O019 92.77(14) 2_656 . ?
O01B Co0C N029 84.50(16) 2_656 . ?
N029 Co0C O00N 177.89(16) . 2_656 ?
N029 Co0C O010 98.34(16) . . ?
O00X Co0D O01E 169.19(14) 2_656 . ?
O011 Co0D O00X 90.85(14) . 2_656 ?
O011 Co0D O01E 81.05(14) . . ?
O017 Co0D O00X 96.34(15) . 2_656 ?
O017 Co0D O011 143.09(15) . . ?
O017 Co0D O01C 115.14(16) . . ?
O017 Co0D O01E 86.08(14) . . ?
O01C Co0D O00X 98.96(15) . 2_656 ?
O01C Co0D O011 99.26(15) . . ?
O01C Co0D O01E 89.46(15) . . ?
O01E Co0E O011 81.00(14) . . ?
O01E Co0E O01I 90.91(14) . . ?
O01E Co0E O022 95.84(16) . . ?
O01I Co0E O011 165.65(14) . . ?
O01W Co0E O011 84.55(14) . . ?
O01W Co0E O01E 138.47(15) . . ?
O01W Co0E O01I 93.95(15) . . ?
O01W Co0E O022 122.82(16) . . ?
O022 Co0E O011 89.42(15) . . ?
O022 Co0E O01I 103.26(15) . . ?
O01A Co0F O01K 92.73(15) . . ?
O01A Co0F O01U 142.28(15) . . ?
O01A Co0F O01Y 87.82(15) . 2_567 ?
O01K Co0F O01Y 168.63(14) . 2_567 ?
O01U Co0F O01K 89.84(15) . . ?
O01U Co0F O01Y 82.85(15) . 2_567 ?
O01X Co0F O01A 112.83(16) . . ?
O01X Co0F O01K 97.36(15) . . ?
O01X Co0F O01U 104.11(16) . . ?
O01X Co0F O01Y 92.88(15) . 2_567 ?
O01Q Co0G O01S 91.59(15) . 2_567 ?
O01Q Co0G O01U 79.11(14) . . ?
O01Q Co0G O01Y 117.90(15) . 2_567 ?
O01Q Co0G O028 148.52(17) . . ?
O01Q Co0G N02Q 80.39(19) . . ?
O01S Co0G O01U 152.78(14) 2_567 . ?
O01S Co0G O01Y 85.43(14) 2_567 2_567 ?
O01S Co0G N02Q 86.65(19) 2_567 . ?
O01Y Co0G O01U 76.77(14) 2_567 . ?
O01Y Co0G N02Q 160.23(19) 2_567 . ?
O028 Co0G O01S 109.02(16) . 2_567 ?
O028 Co0G O01U 91.00(15) . . ?
O028 Co0G O01Y 88.06(16) . 2_567 ?
O028 Co0G N02Q 77.46(19) . . ?
N02Q Co0G O01U 116.37(19) . . ?
O00V P00H O013 108.5(2) . . ?
O00V P00H O01U 111.5(2) . . ?
O00V P00H C02D 109.3(2) . . ?
O013 P00H C02D 107.0(2) . . ?
O01U P00H O013 111.8(2) . . ?
O01U P00H C02D 108.6(2) . . ?
O00O P00I O011 110.2(2) . . ?
O00O P00I O01J 109.8(2) . . ?
O00O P00I C02F 109.5(2) . . ?
O011 P00I O01J 111.0(2) . . ?
O011 P00I C02F 109.3(2) . . ?
O01J P00I C02F 107.1(2) . . ?
O00Z P00J O018 111.8(2) . . ?
O00Z P00J O01O 108.8(2) . . ?
O00Z P00J C02L 107.9(2) . . ?
O018 P00J C02L 107.1(2) . . ?
O01O P00J O018 111.9(2) . . ?
O01O P00J C02L 109.2(2) . . ?
O01B P00K O01E 110.1(2) . . ?
O01B P00K O01M 109.4(2) . . ?
O01B P00K C02N 109.8(2) . . ?
O01E P00K O01M 111.1(2) . . ?
O01E P00K C02N 109.1(2) . . ?
O01M P00K C02N 107.2(2) . . ?
O015 P00L O01L 111.6(2) . . ?
O015 P00L C02E 108.2(2) . . ?
O01H P00L O015 108.9(2) . . ?
O01H P00L O01L 111.9(2) . . ?
O01H P00L C02E 108.4(2) . . ?
O01L P00L C02E 107.8(2) . . ?
O00U P00M C02M 105.9(2) . . ?
O014 P00M O00U 109.0(2) . . ?
O014 P00M O01Y 111.1(2) . . ?
O014 P00M C02M 107.4(2) . . ?
O01Y P00M O00U 112.2(2) . . ?
O01Y P00M C02M 111.0(2) . . ?
Mo02 O00N Co0C 166.4(2) . 2_656 ?
P00I O00O Co0C 131.6(2) . . ?
Mo03 O00P Mo06 120.42(18) . . ?
Mo01 O00Q Co0B 147.0(2) . . ?
Mo01 O00R Mo05 120.38(17) . 2_567 ?
Mo01 O00R Mo0A 142.28(19) . 2_567 ?
Mo0A O00R Mo05 90.38(12) 2_567 2_567 ?
Mo02 O00S Mo07 119.70(17) . . ?
Mo02 O00S Mo08 143.01(18) . . ?
Mo07 O00S Mo08 89.25(11) . . ?
Mo01 O00T Co0B 166.7(2) . 2_567 ?
P00M O00U Mo0A 135.9(2) . . ?
P00H O00V Co0B 134.1(2) . . ?
Mo05 O00W Mo06 118.14(18) . . ?
Mo04 O00X Co0D 134.1(2) . 2_656 ?
Mo01 O00Y Mo03 143.07(19) . 2_567 ?
Mo01 O00Y Mo06 120.76(16) . 2_567 ?
Mo03 O00Y Mo06 89.27(11) 2_567 2_567 ?
P00J O00Z Mo0A 136.6(2) . . ?
Co0C O010 H01G 110.1 . . ?
Co0C O010 H01H 109.1 . . ?
H01G O010 H01H 108.9 . . ?
Co0D O011 Co0E 93.50(14) . . ?
P00I O011 Co0D 132.9(2) . . ?
P00I O011 Co0E 133.3(2) . . ?
Mo07 O012 Mo09 117.26(18) . . ?
P00H O013 Mo03 136.5(2) . . ?
P00M O014 Co0B 135.0(2) . . ?
P00L O015 Mo04 135.9(2) . . ?
Co0B O016 H01A 111.3 . . ?
Co0B O016 H01B 110.7 . . ?
H01A O016 H01B 107.8 . . ?
Co0D O017 H01I 114.0 . . ?
Co0D O017 H01J 121.2 . . ?
H01I O017 H01J 113.5 . . ?
Mo06 O018 Mo05 90.50(13) . . ?
P00J O018 Mo05 130.2(2) . . ?
P00J O018 Mo06 131.5(2) . . ?
Mo02 O019 Co0C 150.0(2) . . ?
Co0F O01A H01C 110.9 . . ?
Co0F O01A H01D 110.5 . . ?
H01C O01A H01D 108.0 . . ?
P00K O01B Co0C 132.2(2) . 2_656 ?
C02G O01C Co0D 127.1(4) . . ?
Mo04 O01D Mo09 120.23(19) . . ?
Co0E O01E Co0D 93.70(14) . . ?
P00K O01E Co0D 132.5(2) . . ?
P00K O01E Co0E 133.8(2) . . ?
Mo08 O01F Mo07 121.24(18) . . ?
P00L O01H Mo08 136.6(2) . . ?
Mo08 O01I Co0E 135.83(19) . . ?
P00I O01J Mo04 136.9(2) . 2_656 ?
Mo03 O01K Co0F 134.74(19) . . ?
Mo09 O01L Mo07 89.57(12) . . ?
P00L O01L Mo07 131.0(2) . . ?
P00L O01L Mo09 131.0(2) . . ?
P00K O01M Mo08 136.3(2) . . ?
Mo02 O01N Mo04 143.18(19) . . ?
Mo02 O01N Mo09 119.81(16) . . ?
Mo04 O01N Mo09 89.11(12) . . ?
P00J O01O Mo03 135.8(2) . . ?
Mo0A O01P Mo05 121.24(18) . . ?
Co0G O01Q H01E 110.2 . . ?
Co0G O01Q H01F 109.5 . . ?
H01E O01Q H01F 108.9 . . ?
Mo0A O01S Co0G 143.1(2) . 2_567 ?
Co0F O01U Co0G 92.55(15) . . ?
P00H O01U Co0F 132.1(2) . . ?
P00H O01U Co0G 134.1(2) . . ?
Co0E O01W H01K 125.5 . . ?
Co0E O01W H01L 121.5 . . ?
H01K O01W H01L 111.6 . . ?
C02J O01X Co0F 124.8(3) . . ?
Co0G O01Y Co0F 94.33(14) 2_567 2_567 ?
P00M O01Y Co0F 128.8(2) . 2_567 ?
P00M O01Y Co0G 136.5(2) . 2_567 ?
C02G O022 Co0E 128.7(4) . . ?
C02J O028 Co0G 137.6(4) . . ?
C035 N029 Co0C 124.6(4) . . ?
C04A N029 Co0C 118.6(4) . . ?
C04A N029 C035 116.7(5) . . ?
C02I N02A Co0B 119.4(4) . . ?
C02I N02A C02S 117.2(5) . . ?
C02S N02A Co0B 122.8(4) . . ?
C02X N02B C037 111.7(5) . . ?
C02X N02B C03A 108.2(5) . . ?
C02X N02B C03C 110.1(5) . . ?
C037 N02B C03A 110.3(5) . . ?
C037 N02B C03C 106.4(4) . . ?
C03A N02B C03C 110.1(5) . . ?
C02Z N02C C044 111.1(5) . . ?
C045 N02C C02Z 109.7(5) . . ?
C045 N02C C044 107.7(4) . . ?
C04D N02C C02Z 107.3(4) . . ?
C04D N02C C044 110.7(5) . . ?
C04D N02C C045 110.3(5) . . ?
C02U C02D P00H 110.8(4) . . ?
C02W C02D P00H 109.6(4) . . ?
C02W C02D C02U 108.6(5) . . ?
C02W C02D C03Y 109.2(5) . . ?
C03Y C02D P00H 109.7(4) . . ?
C03Y C02D C02U 109.0(5) . . ?
C02O C02E P00L 109.8(4) . . ?
C02O C02E C02P 109.0(5) . . ?
C02O C02E C02R 109.1(5) . . ?
C02P C02E P00L 109.9(4) . . ?
C02R C02E P00L 110.3(4) . . ?
C02R C02E C02P 108.7(5) . . ?
C03F C02F P00I 110.2(4) . . ?
C03F C02F C03O 108.6(5) . . ?
C03O C02F P00I 108.7(4) . . ?
C059 C02F P00I 111.3(4) . . ?
C059 C02F C03F 108.7(5) . . ?
C059 C02F C03O 109.3(5) . . ?
O01C C02G C04Q 113.0(5) . . ?
O022 C02G O01C 126.2(5) . . ?
O022 C02G C04Q 120.8(6) . . ?
C02O C02H H02H 109.5 . . ?
C03B C02H H02H 109.5 . . ?
C03B C02H C02O 109.3(5) . . ?
C041 C02H H02H 109.5 . . ?
C041 C02H C02O 109.0(5) . . ?
C041 C02H C03B 110.0(5) . . ?
N02A C02I H02I 118.4 . . ?
N02A C02I C02T 123.2(6) . . ?
C02T C02I H02I 118.4 . . ?
O01X C02J C051 115.0(5) . . ?
O028 C02J O01X 123.4(5) . . ?
O028 C02J C051 121.3(6) . . ?
H02G C02K H02J 108.1 . . ?
C02N C02K H02G 109.5 . . ?
C02N C02K H02J 109.5 . . ?
C03Z C02K H02G 109.5 . . ?
C03Z C02K H02J 109.5 . . ?
C03Z C02K C02N 110.6(5) . . ?
C038 C02L P00J 109.4(4) . . ?
C038 C02L C03H 107.8(5) . . ?
C03H C02L P00J 109.7(4) . . ?
C03Q C02L P00J 110.9(4) . . ?
C03Q C02L C038 108.7(5) . . ?
C03Q C02L C03H 110.3(5) . . ?
C02V C02M P00M 110.7(4) . . ?
C032 C02M P00M 111.3(4) . . ?
C032 C02M C02V 108.3(4) . . ?
C03D C02M P00M 108.6(4) . . ?
C03D C02M C02V 109.5(5) . . ?
C03D C02M C032 108.4(5) . . ?
C02K C02N P00K 110.2(4) . . ?
C02K C02N C03E 107.1(5) . . ?
C034 C02N P00K 109.6(4) . . ?
C034 C02N C02K 110.0(5) . . ?
C034 C02N C03E 109.4(5) . . ?
C03E C02N P00K 110.5(4) . . ?
C02E C02O C02H 109.9(5) . . ?
C02E C02O H02K 109.7 . . ?
C02E C02O H02L 109.7 . . ?
C02H C02O H02K 109.7 . . ?
C02H C02O H02L 109.7 . . ?
H02K C02O H02L 108.2 . . ?
C02E C02P H02M 109.7 . . ?
C02E C02P H02N 109.7 . . ?
H02M C02P H02N 108.2 . . ?
C03L C02P C02E 109.8(5) . . ?
C03L C02P H02M 109.7 . . ?
C03L C02P H02N 109.7 . . ?
C05F N02Q Co0G 120.1(5) . . ?
C05G N02Q Co0G 123.4(5) . . ?
C05G N02Q C05F 116.2(7) . . ?
C02E C02R H02O 109.8 . . ?
C02E C02R H02P 109.8 . . ?
C02E C02R C03V 109.6(5) . . ?
H02O C02R H02P 108.2 . . ?
C03V C02R H02O 109.8 . . ?
C03V C02R H02P 109.8 . . ?
N02A C02S H02S 118.5 . . ?
N02A C02S C033 122.9(6) . . ?
C033 C02S H02S 118.5 . . ?
C02I C02T H02T 120.6 . . ?
C036 C02T C02I 118.8(6) . . ?
C036 C02T H02T 120.6 . . ?
C02D C02U H02A 109.8 . . ?
C02D C02U H02B 109.8 . . ?
H02A C02U H02B 108.2 . . ?
C043 C02U C02D 109.4(5) . . ?
C043 C02U H02A 109.8 . . ?
C043 C02U H02B 109.8 . . ?
C02M C02V H02C 109.9 . . ?
C02M C02V H02D 109.9 . . ?
H02C C02V H02D 108.3 . . ?
C03J C02V C02M 109.1(5) . . ?
C03J C02V H02C 109.9 . . ?
C03J C02V H02D 109.9 . . ?
C02D C02W H02E 109.7 . . ?
C02D C02W H02F 109.7 . . ?
C02D C02W C04N 109.9(5) . . ?
H02E C02W H02F 108.2 . . ?
C04N C02W H02E 109.7 . . ?
C04N C02W H02F 109.7 . . ?
N02B C02X H02Q 108.3 . . ?
N02B C02X H02R 108.3 . . ?
N02B C02X C052 116.0(5) . . ?
H02Q C02X H02R 107.4 . . ?
C052 C02X H02Q 108.3 . . ?
C052 C02X H02R 108.3 . . ?
H02U C02Y H02V 108.4 . . ?
C02Z C02Y H02U 110.0 . . ?
C02Z C02Y H02V 110.0 . . ?
C02Z C02Y C03W 108.6(5) . . ?
C03W C02Y H02U 110.0 . . ?
C03W C02Y H02V 110.0 . . ?
N02C C02Z C02Y 115.5(5) . . ?
N02C C02Z H02W 108.4 . . ?
N02C C02Z H02X 108.4 . . ?
C02Y C02Z H02W 108.4 . . ?
C02Y C02Z H02X 108.4 . . ?
H02W C02Z H02X 107.5 . . ?
H8AA C030 H 109.5 . . ?
H8AA C030 HA 109.5 . . ?
H C030 HA 109.5 . . ?
C03I C030 H8AA 109.5 . . ?
C03I C030 H 109.5 . . ?
C03I C030 HA 109.5 . . ?
H9AA C031 HB 108.2 . . ?
C03C C031 H9AA 109.8 . . ?
C03C C031 HB 109.8 . . ?
C03I C031 H9AA 109.8 . . ?
C03I C031 HB 109.8 . . ?
C03I C031 C03C 109.5(5) . . ?
C02M C032 H03A 109.6 . . ?
C02M C032 H03B 109.6 . . ?
H03A C032 H03B 108.2 . . ?
C039 C032 C02M 110.1(5) . . ?
C039 C032 H03A 109.6 . . ?
C039 C032 H03B 109.6 . . ?
C02S C033 H033 120.6 . . ?
C036 C033 C02S 118.9(6) . . ?
C036 C033 H033 120.6 . . ?
C02N C034 H03V 109.8 . . ?
C02N C034 H03W 109.8 . . ?
C02N C034 C04P 109.5(6) . . ?
H03V C034 H03W 108.2 . . ?
C04P C034 H03V 109.8 . . ?
C04P C034 H03W 109.8 . . ?
N029 C035 H035 118.0 . . ?
N029 C035 C05A 124.0(6) . . ?
C05A C035 H035 118.0 . . ?
C02T C036 H036 120.5 . . ?
C033 C036 C02T 118.9(6) . . ?
C033 C036 H036 120.5 . . ?
N02B C037 H0BA 108.5 . . ?
N02B C037 HC 108.5 . . ?
N02B C037 C04I 114.9(5) . . ?
H0BA C037 HC 107.5 . . ?
C04I C037 H0BA 108.5 . . ?
C04I C037 HC 108.5 . . ?
C02L C038 H03C 109.7 . . ?
C02L C038 H03D 109.7 . . ?
H03C C038 H03D 108.2 . . ?
C042 C038 C02L 109.7(5) . . ?
C042 C038 H03C 109.7 . . ?
C042 C038 H03D 109.7 . . ?
C032 C039 H039 109.0 . . ?
C03M C039 C032 110.0(5) . . ?
C03M C039 H039 109.0 . . ?
C03M C039 C03N 109.8(6) . . ?
C03N C039 C032 109.9(5) . . ?
C03N C039 H039 109.0 . . ?
N02B C03A H1BA 108.5 . . ?
N02B C03A HD 108.5 . . ?
H1BA C03A HD 107.5 . . ?
C040 C03A N02B 115.1(5) . . ?
C040 C03A H1BA 108.5 . . ?
C040 C03A HD 108.5 . . ?
C02H C03B H03X 109.9 . . ?
C02H C03B H03Y 109.9 . . ?
C02H C03B C03L 109.1(5) . . ?
H03X C03B H03Y 108.3 . . ?
C03L C03B H03X 109.9 . . ?
C03L C03B H03Y 109.9 . . ?
N02B C03C C031 115.5(5) . . ?
N02B C03C H2BA 108.4 . . ?
N02B C03C HE 108.4 . . ?
C031 C03C H2BA 108.4 . . ?
C031 C03C HE 108.4 . . ?
H2BA C03C HE 107.5 . . ?
C02M C03D H03E 109.6 . . ?
C02M C03D H03F 109.6 . . ?
H03E C03D H03F 108.1 . . ?
C03R C03D C02M 110.4(5) . . ?
C03R C03D H03E 109.6 . . ?
C03R C03D H03F 109.6 . . ?
C02N C03E H03Z 109.8 . . ?
C02N C03E HF 109.8 . . ?
H03Z C03E HF 108.2 . . ?
C04F C03E C02N 109.5(5) . . ?
C04F C03E H03Z 109.8 . . ?
C04F C03E HF 109.8 . . ?
C02F C03F H03 109.8 . . ?
C02F C03F HG 109.8 . . ?
C02F C03F C03S 109.2(5) . . ?
H03 C03F HG 108.3 . . ?
C03S C03F H03 109.8 . . ?
C03S C03F HG 109.8 . . ?
C03Q C03G H03G 109.9 . . ?
C03Q C03G C03T 109.6(6) . . ?
C03T C03G H03G 109.9 . . ?
C047 C03G H03G 109.9 . . ?
C047 C03G C03Q 108.1(6) . . ?
C047 C03G C03T 109.2(6) . . ?
C02L C03H H03H 109.7 . . ?
C02L C03H H03I 109.7 . . ?
H03H C03H H03I 108.2 . . ?
C04O C03H C02L 109.9(5) . . ?
C04O C03H H03H 109.7 . . ?
C04O C03H H03I 109.7 . . ?
C030 C03I C031 112.0(5) . . ?
C030 C03I H3BA 109.2 . . ?
C030 C03I HH 109.2 . . ?
C031 C03I H3BA 109.2 . . ?
C031 C03I HH 109.2 . . ?
H3BA C03I HH 107.9 . . ?
C02V C03J H03J 109.2 . . ?
C02V C03J C03N 109.1(5) . . ?
C03N C03J H03J 109.2 . . ?
C04U C03J C02V 111.2(5) . . ?
C04U C03J H03J 109.2 . . ?
C04U C03J C03N 108.9(6) . . ?
H0AA C03K HI 108.2 . . ?
C03L C03K H0AA 109.8 . . ?
C03L C03K HI 109.8 . . ?
C03L C03K C03V 109.6(5) . . ?
C03V C03K H0AA 109.8 . . ?
C03V C03K HI 109.8 . . ?
C02P C03L C03B 108.8(5) . . ?
C02P C03L H1AA 109.3 . . ?
C03B C03L H1AA 109.3 . . ?
C03K C03L C02P 110.3(5) . . ?
C03K C03L C03B 109.8(5) . . ?
C03K C03L H1AA 109.3 . . ?
C039 C03M H03K 110.0 . . ?
C039 C03M H03L 110.0 . . ?
C039 C03M C03R 108.6(6) . . ?
H03K C03M H03L 108.3 . . ?
C03R C03M H03K 110.0 . . ?
C03R C03M H03L 110.0 . . ?
C039 C03N C03J 108.9(5) . . ?
C039 C03N H03M 109.9 . . ?
C039 C03N H03N 109.9 . . ?
C03J C03N H03M 109.9 . . ?
C03J C03N H03N 109.9 . . ?
H03M C03N H03N 108.3 . . ?
C02F C03O H2AA 109.9 . . ?
C02F C03O HJ 109.9 . . ?
C02F C03O C03X 108.9(5) . . ?
H2AA C03O HJ 108.3 . . ?
C03X C03O H2AA 109.9 . . ?
C03X C03O HJ 109.9 . . ?
C04A C03P H3AA 120.7 . . ?
C04C C03P H3AA 120.7 . . ?
C04C C03P C04A 118.7(7) . . ?
C02L C03Q C03G 109.4(5) . . ?
C02L C03Q H03O 109.8 . . ?
C02L C03Q H03P 109.8 . . ?
C03G C03Q H03O 109.8 . . ?
C03G C03Q H03P 109.8 . . ?
H03O C03Q H03P 108.2 . . ?
C03D C03R C03M 110.2(5) . . ?
C03D C03R H03R 109.5 . . ?
C03D C03R C04U 109.0(6) . . ?
C03M C03R H03R 109.5 . . ?
C03M C03R C04U 109.0(6) . . ?
C04U C03R H03R 109.5 . . ?
C03F C03S H4AA 108.8 . . ?
C04B C03S C03F 109.8(6) . . ?
C04B C03S H4AA 108.8 . . ?
C04B C03S C04W 110.6(6) . . ?
C04W C03S C03F 109.9(6) . . ?
C04W C03S H4AA 108.8 . . ?
C03G C03T H03Q 109.5 . . ?
C03G C03T H03S 109.5 . . ?
H03Q C03T H03S 108.0 . . ?
C04O C03T C03G 110.9(6) . . ?
C04O C03T H03Q 109.5 . . ?
C04O C03T H03S 109.5 . . ?
H0CA C03U HK 109.5 . . ?
H0CA C03U HL 109.5 . . ?
HK C03U HL 109.5 . . ?
C03W C03U H0CA 109.5 . . ?
C03W C03U HK 109.5 . . ?
C03W C03U HL 109.5 . . ?
C02R C03V H5AA 109.5 . . ?
C03K C03V C02R 109.2(5) . . ?
C03K C03V H5AA 109.5 . . ?
C041 C03V C02R 109.6(5) . . ?
C041 C03V C03K 109.5(5) . . ?
C041 C03V H5AA 109.5 . . ?
C02Y C03W H1CA 109.1 . . ?
C02Y C03W HM 109.1 . . ?
C03U C03W C02Y 112.4(6) . . ?
C03U C03W H1CA 109.1 . . ?
C03U C03W HM 109.1 . . ?
H1CA C03W HM 107.8 . . ?
C03O C03X H6AA 109.1 . . ?
C04B C03X C03O 110.9(5) . . ?
C04B C03X H6AA 109.1 . . ?
C05C C03X C03O 107.1(6) . . ?
C05C C03X H6AA 109.1 . . ?
C05C C03X C04B 111.5(6) . . ?
C02D C03Y H03T 109.7 . . ?
C02D C03Y H03U 109.7 . . ?
C02D C03Y C054 109.7(5) . . ?
H03T C03Y H03U 108.2 . . ?
C054 C03Y H03T 109.7 . . ?
C054 C03Y H03U 109.7 . . ?
C02K C03Z H7AA 109.1 . . ?
C02K C03Z C055 109.3(6) . . ?
C04Z C03Z C02K 109.1(6) . . ?
C04Z C03Z H7AA 109.1 . . ?
C04Z C03Z C055 111.0(6) . . ?
C055 C03Z H7AA 109.1 . . ?
C03A C040 H4BA 109.1 . . ?
C03A C040 HN 109.1 . . ?
H4BA C040 HN 107.8 . . ?
C04G C040 C03A 112.5(6) . . ?
C04G C040 H4BA 109.1 . . ?
C04G C040 HN 109.1 . . ?
C02H C041 C03V 110.1(5) . . ?
C02H C041 H04K 109.6 . . ?
C02H C041 H04L 109.6 . . ?
C03V C041 H04K 109.6 . . ?
C03V C041 H04L 109.6 . . ?
H04K C041 H04L 108.2 . . ?
C038 C042 H042 109.1 . . ?
C047 C042 C038 109.5(6) . . ?
C047 C042 H042 109.1 . . ?
C047 C042 C04T 111.0(6) . . ?
C04T C042 C038 109.0(6) . . ?
C04T C042 H042 109.1 . . ?
C02U C043 H043 109.2 . . ?
C04K C043 C02U 110.3(5) . . ?
C04K C043 H043 109.2 . . ?
C04S C043 C02U 110.5(5) . . ?
C04S C043 H043 109.2 . . ?
C04S C043 C04K 108.3(6) . . ?
N02C C044 H2CA 108.8 . . ?
N02C C044 HO 108.8 . . ?
N02C C044 C04R 114.0(5) . . ?
H2CA C044 HO 107.7 . . ?
C04R C044 H2CA 108.8 . . ?
C04R C044 HO 108.8 . . ?
N02C C045 H3CA 108.8 . . ?
N02C C045 HP 108.8 . . ?
N02C C045 C046 113.9(5) . . ?
H3CA C045 HP 107.7 . . ?
C046 C045 H3CA 108.8 . . ?
C046 C045 HP 108.8 . . ?
C045 C046 H4CA 109.1 . . ?
C045 C046 HQ 109.1 . . ?
H4CA C046 HQ 107.9 . . ?
C049 C046 C045 112.4(5) . . ?
C049 C046 H4CA 109.1 . . ?
C049 C046 HQ 109.1 . . ?
C03G C047 H04A 109.8 . . ?
C03G C047 H04B 109.8 . . ?
C042 C047 C03G 109.4(6) . . ?
C042 C047 H04A 109.8 . . ?
C042 C047 H04B 109.8 . . ?
H04A C047 H04B 108.2 . . ?
H5BA C048 HR 107.8 . . ?
C04I C048 H5BA 109.1 . . ?
C04I C048 HR 109.1 . . ?
C04J C048 H5BA 109.1 . . ?
C04J C048 HR 109.1 . . ?
C04J C048 C04I 112.5(6) . . ?
C046 C049 H5CA 109.1 . . ?
C046 C049 HS 109.1 . . ?
C046 C049 C04E 112.6(6) . . ?
H5CA C049 HS 107.8 . . ?
C04E C049 H5CA 109.1 . . ?
C04E C049 HS 109.1 . . ?
N029 C04A C03P 123.7(7) . . ?
N029 C04A H04M 118.1 . . ?
C03P C04A H04M 118.1 . . ?
C03S C04B C03X 109.7(6) . . ?
C03S C04B H04P 109.7 . . ?
C03S C04B H04Q 109.7 . . ?
C03X C04B H04P 109.7 . . ?
C03X C04B H04Q 109.7 . . ?
H04P C04B H04Q 108.2 . . ?
C03P C04C H04R 120.1 . . ?
C03P C04C C05A 119.8(7) . . ?
C05A C04C H04R 120.1 . . ?
N02C C04D H6CA 108.6 . . ?
N02C C04D HT 108.6 . . ?
H6CA C04D HT 107.6 . . ?
C05V C04D N02C 114.6(6) . . ?
C05V C04D H6CA 108.6 . . ?
C05V C04D HT 108.6 . . ?
C049 C04E H7CA 109.5 . . ?
C049 C04E HU 109.5 . . ?
C049 C04E HV 109.5 . . ?
H7CA C04E HU 109.5 . . ?
H7CA C04E HV 109.5 . . ?
HU C04E HV 109.5 . . ?
C03E C04F H04S 109.3 . . ?
C04Y C04F C03E 108.7(6) . . ?
C04Y C04F H04S 109.3 . . ?
C04Y C04F C055 110.0(6) . . ?
C055 C04F C03E 110.0(5) . . ?
C055 C04F H04S 109.3 . . ?
C040 C04G H6BA 109.3 . . ?
C040 C04G HW 109.3 . . ?
C040 C04G C05E 111.5(6) . . ?
H6BA C04G HW 108.0 . . ?
C05E C04G H6BA 109.3 . . ?
C05E C04G HW 109.3 . . ?
C05H C04H C04Q 122.2(6) . . ?
C05H C04H C05Q 119.9(6) . . ?
C05Q C04H C04Q 117.9(7) . . ?
C037 C04I C048 109.3(5) . . ?
C037 C04I H7BA 109.8 . . ?
C037 C04I HX 109.8 . . ?
C048 C04I H7BA 109.8 . . ?
C048 C04I HX 109.8 . . ?
H7BA C04I HX 108.3 . . ?
C048 C04J H8BA 109.5 . . ?
C048 C04J HY 109.5 . . ?
C048 C04J HZ 109.5 . . ?
H8BA C04J HY 109.5 . . ?
H8BA C04J HZ 109.5 . . ?
HY C04J HZ 109.5 . . ?
C043 C04K H04C 109.8 . . ?
C043 C04K H04D 109.8 . . ?
C043 C04K C054 109.6(6) . . ?
H04C C04K H04D 108.2 . . ?
C054 C04K H04C 109.8 . . ?
C054 C04K H04D 109.8 . . ?
C053 C04M C051 120.6(7) . . ?
C05D C04M C051 120.5(8) . . ?
C05D C04M C053 118.7(8) . . ?
C02W C04N H04N 109.4 . . ?
C04S C04N C02W 110.1(6) . . ?
C04S C04N H04N 109.4 . . ?
C04S C04N C057 109.9(7) . . ?
C057 C04N C02W 108.5(6) . . ?
C057 C04N H04N 109.4 . . ?
C03H C04O H04O 109.6 . . ?
C03T C04O C03H 107.7(6) . . ?
C03T C04O H04O 109.6 . . ?
C04T C04O C03H 110.5(6) . . ?
C04T C04O C03T 109.7(7) . . ?
C04T C04O H04O 109.6 . . ?
C034 C04P H04T 109.9 . . ?
C04Y C04P C034 108.8(6) . . ?
C04Y C04P H04T 109.9 . . ?
C04Z C04P C034 108.7(6) . . ?
C04Z C04P H04T 109.9 . . ?
C04Z C04P C04Y 109.6(7) . . ?
C02G C04Q H04U 107.9 . . ?
C02G C04Q H04V 107.9 . . ?
C04H C04Q C02G 117.6(6) . . ?
C04H C04Q H04U 107.9 . . ?
C04H C04Q H04V 107.9 . . ?
H04U C04Q H04V 107.2 . . ?
C044 C04R H8CA 109.7 . . ?
C044 C04R H3DA 109.7 . . ?
H8CA C04R H3DA 108.2 . . ?
C058 C04R C044 109.9(5) . . ?
C058 C04R H8CA 109.7 . . ?
C058 C04R H3DA 109.7 . . ?
C043 C04S C04N 110.0(6) . . ?
C043 C04S H04E 109.7 . . ?
C043 C04S H04F 109.7 . . ?
C04N C04S H04E 109.7 . . ?
C04N C04S H04F 109.7 . . ?
H04E C04S H04F 108.2 . . ?
C042 C04T H04G 109.7 . . ?
C042 C04T H04H 109.7 . . ?
C04O C04T C042 110.0(6) . . ?
C04O C04T H04G 109.7 . . ?
C04O C04T H04H 109.7 . . ?
H04G C04T H04H 108.2 . . ?
C03J C04U C03R 110.0(5) . . ?
C03J C04U H04I 109.7 . . ?
C03J C04U H04J 109.7 . . ?
C03R C04U H04I 109.7 . . ?
C03R C04U H04J 109.7 . . ?
H04I C04U H04J 108.2 . . ?
H9BA C04V H4DA 108.0 . . ?
C052 C04V H9BA 109.3 . . ?
C052 C04V H4DA 109.3 . . ?
C052 C04V C05K 111.5(7) . . ?
C05K C04V H9BA 109.3 . . ?
C05K C04V H4DA 109.3 . . ?
C03S C04W H04W 109.8 . . ?
C03S C04W H04X 109.8 . . ?
C03S C04W C04X 109.5(5) . . ?
H04W C04W H04X 108.2 . . ?
C04X C04W H04W 109.8 . . ?
C04X C04W H04X 109.8 . . ?
C04W C04X H04Y 110.4 . . ?
C04W C04X C059 107.5(7) . . ?
C059 C04X H04Y 110.4 . . ?
C05C C04X C04W 109.3(6) . . ?
C05C C04X H04Y 110.4 . . ?
C05C C04X C059 108.8(6) . . ?
C04F C04Y C04P 110.7(6) . . ?
C04F C04Y H04Z 109.5 . . ?
C04F C04Y H5DA 109.5 . . ?
C04P C04Y H04Z 109.5 . . ?
C04P C04Y H5DA 109.5 . . ?
H04Z C04Y H5DA 108.1 . . ?
C03Z C04Z C04P 110.0(6) . . ?
C03Z C04Z H04 109.7 . . ?
C03Z C04Z H6DA 109.7 . . ?
C04P C04Z H04 109.7 . . ?
C04P C04Z H6DA 109.7 . . ?
H04 C04Z H6DA 108.2 . . ?
C05M C050 H050 120.0 . . ?
C05O C050 H050 120.0 . . ?
C05O C050 C05M 120.1(8) . . ?
C02J C051 H05A 109.3 . . ?
C02J C051 H05B 109.3 . . ?
C04M C051 C02J 111.5(6) . . ?
C04M C051 H05A 109.3 . . ?
C04M C051 H05B 109.3 . . ?
H05A C051 H05B 108.0 . . ?
C02X C052 H05X 109.5 . . ?
C02X C052 H05Y 109.5 . . ?
C04V C052 C02X 110.9(6) . . ?
C04V C052 H05X 109.5 . . ?
C04V C052 H05Y 109.5 . . ?
H05X C052 H05Y 108.1 . . ?
C04M C053 H053 119.8 . . ?
C04M C053 C05J 120.5(8) . . ?
C05J C053 H053 119.8 . . ?
C03Y C054 H054 109.8 . . ?
C04K C054 C03Y 108.6(6) . . ?
C04K C054 H054 109.8 . . ?
C057 C054 C03Y 109.4(6) . . ?
C057 C054 C04K 109.5(6) . . ?
C057 C054 H054 109.8 . . ?
C03Z C055 H05H 110.0 . . ?
C03Z C055 H05K 110.0 . . ?
C04F C055 C03Z 108.3(6) . . ?
C04F C055 H05H 110.0 . . ?
C04F C055 H05K 110.0 . . ?
H05H C055 H05K 108.4 . . ?
C05I C056 H056 119.3 . . ?
C05I C056 C05J 121.4(9) . . ?
C05J C056 H056 119.3 . . ?
C04N C057 C054 109.9(6) . . ?
C04N C057 H05C 109.7 . . ?
C04N C057 H05D 109.7 . . ?
C054 C057 H05C 109.7 . . ?
C054 C057 H05D 109.7 . . ?
H05C C057 H05D 108.2 . . ?
C04R C058 H9CA 109.4 . . ?
C04R C058 H7DA 109.4 . . ?
C04R C058 C05Z 111.3(7) . . ?
H9CA C058 H7DA 108.0 . . ?
C05Z C058 H9CA 109.4 . . ?
C05Z C058 H7DA 109.4 . . ?
C02F C059 C04X 110.1(5) . . ?
C02F C059 H05L 109.6 . . ?
C02F C059 H05N 109.6 . . ?
C04X C059 H05L 109.6 . . ?
C04X C059 H05N 109.6 . . ?
H05L C059 H05N 108.2 . . ?
C035 C05A C04C 116.8(7) . . ?
C035 C05A H05P 121.6 . . ?
C04C C05A H05P 121.6 . . ?
C03X C05C C04X 110.8(6) . . ?
C03X C05C H05Q 109.5 . . ?
C03X C05C H05R 109.5 . . ?
C04X C05C H05Q 109.5 . . ?
C04X C05C H05R 109.5 . . ?
H05Q C05C H05R 108.1 . . ?
C04M C05D H05E 118.9 . . ?
C04M C05D C05I 122.2(9) . . ?
C05I C05D H05E 118.9 . . ?
C04G C05E H05Z 109.5 . . ?
C04G C05E H8DA 109.5 . . ?
C04G C05E H9DA 109.5 . . ?
H05Z C05E H8DA 109.5 . . ?
H05Z C05E H9DA 109.5 . . ?
H8DA C05E H9DA 109.5 . . ?
N02Q C05F H05F 117.9 . . ?
N02Q C05F C05M 124.1(8) . . ?
C05M C05F H05F 117.9 . . ?
N02Q C05G H05G 118.5 . . ?
N02Q C05G C05O 123.0(8) . . ?
C05O C05G H05G 118.5 . . ?
C04H C05H H05S 120.0 . . ?
C04H C05H C05L 120.1(7) . . ?
C05L C05H H05S 120.0 . . ?
C056 C05I C05D 118.1(9) . . ?
C056 C05I H05I 120.9 . . ?
C05D C05I H05I 120.9 . . ?
C053 C05J H05J 120.5 . . ?
C056 C05J C053 118.9(9) . . ?
C056 C05J H05J 120.5 . . ?
C04V C05K H05 109.5 . . ?
C04V C05K H0EA 109.5 . . ?
C04V C05K H1EA 109.5 . . ?
H05 C05K H0EA 109.5 . . ?
H05 C05K H1EA 109.5 . . ?
H0EA C05K H1EA 109.5 . . ?
C05H C05L H05T 120.1 . . ?
C05U C05L C05H 119.7(8) . . ?
C05U C05L H05T 120.1 . . ?
C050 C05M H05M 121.1 . . ?
C05F C05M C050 117.8(8) . . ?
C05F C05M H05M 121.1 . . ?
C050 C05O C05G 118.7(8) . . ?
C050 C05O H05O 120.6 . . ?
C05G C05O H05O 120.6 . . ?
C04H C05Q H05U 119.6 . . ?
C05T C05Q C04H 120.8(8) . . ?
C05T C05Q H05U 119.6 . . ?
N05P C05R C05Y 177.9(11) . . ?
C05Q C05T H05V 120.4 . . ?
C05Q C05T C05U 119.2(8) . . ?
C05U C05T H05V 120.4 . . ?
C05L C05U C05T 120.3(7) . . ?
C05L C05U H05W 119.9 . . ?
C05T C05U H05W 119.9 . . ?
C04D C05V H0DA 109.2 . . ?
C04D C05V H2EA 109.2 . . ?
H0DA C05V H2EA 107.9 . . ?
C05X C05V C04D 112.1(8) . . ?
C05X C05V H0DA 109.2 . . ?
C05X C05V H2EA 109.2 . . ?
N063 C05W C05S 174.4(17) . . ?
C05V C05X H1DA 109.3 . . ?
C05V C05X H3EA 109.3 . . ?
C05V C05X C066 111.7(9) . . ?
H1DA C05X H3EA 107.9 . . ?
C066 C05X H1DA 109.3 . . ?
C066 C05X H3EA 109.3 . . ?
C058 C05Z H2DA 109.5 . . ?
C058 C05Z H4EA 109.5 . . ?
C058 C05Z H5EA 109.5 . . ?
H2DA C05Z H4EA 109.5 . . ?
H2DA C05Z H5EA 109.5 . . ?
H4EA C05Z H5EA 109.5 . . ?
N061 C060 C062 175.0(14) . . ?
C05X C066 H06A 109.5 . . ?
C05X C066 H06B 109.5 . . ?
C05X C066 H06C 109.5 . . ?
H06A C066 H06B 109.5 . . ?
H06A C066 H06C 109.5 . . ?
H06B C066 H06C 109.5 . . ?
N0AA C2 C1 177.4(10) . . ?
N1AA C0AA C3 138(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pw015_a
_database_code_depnum_ccdc_archive 'CCDC 1876745'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_audit_creation_date             2017-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C74 H118 Co6 Mo10 N2 O58 P6, 9.5(C2 H3 N), 2(C16 H36 N)'
_chemical_formula_sum            'C125 H218.50 Co6 Mo10 N13.50 O58 P6'
_chemical_formula_weight         4337.42
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.6667(8)
_cell_length_b                   25.3666(12)
_cell_length_c                   20.0291(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.6720(10)
_cell_angle_gamma                90
_cell_volume                     8552.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0612 before and 0.0545 after correction. The Ratio of minimum to maximum transmission is 0.8840. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4398
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            104339
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.117
_diffrn_reflns_theta_min         1.335
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10513
_reflns_number_total             16945
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.35A (?, 2016)'
_computing_data_collection       ?
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         16945
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      0.892
_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)+(0.0266P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: N1C(0.25) C1C(0.25) H1CA(0.25) H1CB(0.25) H1CC(0.25) C2C(0.25)
 C1A(0.25) H1AA(0.25) H1AB(0.25) H1AC(0.25) C2A(0.25) C1(0.75) H1A(0.75)
 H1B(0.75) H1C(0.75) C2(0.75) N1(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5)
 Fixed Uiso: H1A(0.031) H1B(0.031) H5A(0.031) H5B(0.031) H23A(0.029)
 H23B(0.029) H3(0.054) H4(0.079) H5(0.077) H6(0.062) H7(0.045) H9A(0.026)
 H9B(0.026) H10(0.032) H11A(0.04) H11B(0.04) H12(0.034) H13A(0.029) H13B(0.029)
 H14A(0.034) H14B(0.034) H15(0.029) H16A(0.033) H16B(0.033) H17A(0.023)
 H17B(0.023) H19A(0.026) H19B(0.026) H20(0.039) H21A(0.047) H21B(0.047)
 H22(0.043) H23C(0.029) H23D(0.029) H24A(0.057) H24B(0.057) H25(0.045)
 H26A(0.031) H26B(0.031) H27A(0.047) H27B(0.047) H29A(0.034) H29B(0.034)
 H30(0.05) H31A(0.064) H31B(0.064) H32(0.052) H33A(0.042) H33B(0.042)
 H34(0.032) H35A(0.04) H35B(0.04) H36A(0.042) H36B(0.042) H37A(0.027)
 H37B(0.027) H55A(0.069) H55B(0.069) H55C(0.069) H1BA(0.111) H1BB(0.111)
 H1BC(0.111) H1CA(0.179) H1CB(0.179) H1CC(0.179) H38A(0.044) H38B(0.044)
 H39A(0.087) H39B(0.087) H40A(0.133) H40B(0.133) H41A(0.303) H41B(0.303)
 H41C(0.303) H42A(0.035) H42B(0.035) H43A(0.038) H43B(0.038) H44A(0.041)
 H44B(0.041) H45A(0.075) H45B(0.075) H45C(0.075) H46A(0.039) H46B(0.039)
 H47A(0.046) H47B(0.046) H48A(0.039) H48B(0.039) H49A(0.061) H49B(0.061)
 H49C(0.061) H50A(0.033) H50B(0.033) H51A(0.03) H51B(0.03) H52A(0.031)
 H52B(0.031) H53A(0.049) H53B(0.049) H53C(0.049) H1AA(0.138) H1AB(0.138)
 H1AC(0.138) H1A(0.111) H1B(0.111) H1C(0.111) H1A(0.138) H1B(0.138) H1C(0.138)
 H1A(0.072) H1B(0.072) H1C(0.072) H1A(0.111) H1B(0.111) H1C(0.111) H1A(0.179)
 H1B(0.179) H1C(0.179)
 Fixed X: H1A(0.703) H1B(0.6593) H5A(0.5697) H5B(0.6505) H23A(0.5993)
 H23B(0.6203) H3(0.4685) H4(0.4265) H5(0.4627) H6(0.5391) H7(0.5772)
 H9A(0.7521) H9B(0.8102) H10(0.8719) H11A(0.9946) H11B(0.9586) H12(1.0023)
 H13A(0.8828) H13B(0.8906) H14A(0.9821) H14B(0.9384) H15(0.8517) H16A(0.8074)
 H16B(0.9017) H17A(0.7901) H17B(0.7401) H19A(0.7398) H19B(0.6647) H20(0.7695)
 H21A(0.8311) H21B(0.8156) H22(0.7721) H23C(0.7419) H23D(0.6677) H24A(0.6403)
 H24B(0.6978) H25(0.5782) H26A(0.5485) H26B(0.5464) H27A(0.6964) H27B(0.6382)
 H29A(0.3108) H29B(0.2283) H30(0.2066) H31A(0.1005) H31B(0.102) H32(0.0875)
 H33A(0.1935) H33B(0.1591) H34(0.3004) H35A(0.3135) H35B(0.2325) H36A(0.1539)
 H36B(0.1907) H37A(0.3221) H37B(0.3682) H55A(0.9542) H55B(0.9153) H55C(0.9522)
 H1BA(0.314) H1BB(0.2731) H1BC(0.2517) H1CA(0.561) H1CB(0.63) H1CC(0.6519)
 H38A(0.4946) H38B(0.4413) H39A(0.5251) H39B(0.5747) H40A(0.4715) H40B(0.4078)
 H41A(0.4576) H41B(0.4223) H41C(0.5164) H42A(0.6546) H42B(0.6649) H43A(0.6251)
 H43B(0.6136) H44A(0.7635) H44B(0.7506) H45A(0.7195) H45B(0.8056) H45C(0.7306)
 H46A(0.5813) H46B(0.5867) H47A(0.4424) H47B(0.4459) H48A(0.521) H48B(0.5156)
 H49A(0.3817) H49B(0.3755) H49C(0.4187) H50A(0.5077) H50B(0.4571) H51A(0.6085)
 H51B(0.5625) H52A(0.4558) H52B(0.4976) H53A(0.6003) H53B(0.5618) H53C(0.5164)
 H1AA(0.513) H1AB(0.4194) H1AC(0.4608) H1A(0.2498) H1B(0.1774) H1C(0.2491)
 H1A(0.523) H1B(0.5968) H1C(0.5621) H1A(0.7203) H1B(0.7206) H1C(0.7166)
 H1A(0.3139) H1B(0.3583) H1C(0.2817) H1A(0.7438) H1B(0.6973) H1C(0.7092)
 Fixed Y: H1A(0.5971) H1B(0.5775) H5A(0.5125) H5B(0.5) H23A(0.33) H23B(0.3654)
 H3(0.3277) H4(0.2618) H5(0.2691) H6(0.339) H7(0.4015) H9A(0.3747) H9B(0.4246)
 H10(0.3494) H11A(0.353) H11B(0.4113) H12(0.3964) H13A(0.4222) H13B(0.4538)
 H14A(0.3034) H14B(0.3307) H15(0.2687) H16A(0.2839) H16B(0.2745) H17A(0.3439)
 H17B(0.3256) H19A(0.4451) H19B(0.4178) H20(0.4269) H21A(0.5023) H21B(0.5123)
 H22(0.5881) H23C(0.5426) H23D(0.5784) H24A(0.594) H24B(0.5685) H25(0.5179)
 H26A(0.5365) H26B(0.4741) H27A(0.4699) H27B(0.4331) H29A(0.3956) H29B(0.4149)
 H30(0.3851) H31A(0.3709) H31B(0.3246) H32(0.2874) H33A(0.2258) H33B(0.2362)
 H34(0.2401) H35A(0.3231) H35B(0.295) H36A(0.3548) H36B(0.2984) H37A(0.2696)
 H37B(0.3076) H55A(0.3885) H55B(0.3801) H55C(0.4361) H1BA(0.5415) H1BB(0.4998)
 H1BC(0.5611) H1CA(0.1035) H1CB(0.0915) H1CC(0.1025) H38A(0.1522) H38B(0.1135)
 H39A(0.0418) H39B(0.0812) H40A(0.0303) H40B(0.0654) H41A(0.1392) H41B(0.097)
 H41C(0.1021) H42A(0.1123) H42B(0.1477) H43A(0.2232) H43B(0.1878) H44A(0.1988)
 H44B(0.1676) H45A(0.2476) H45B(0.2518) H45C(0.2791) H46A(0.054) H46B(0.0916)
 H47A(0.05) H47B(0.0895) H48A(-0.012) H48B(0.0269) H49A(-0.0232) H49B(0.0164)
 H49C(-0.0394) H50A(0.2068) H50B(0.1669) H51A(0.2087) H51B(0.1655) H52A(0.2247)
 H52B(0.2675) H53A(0.2786) H53B(0.2341) H53C(0.2889) H1AA(0.3196) H1AB(0.3092)
 H1AC(0.3493) H1A(0.1944) H1B(0.1584) H1C(0.1326) H1A(0.4103) H1B(0.4182)
 H1C(0.3604) H1A(0.3258) H1B(0.3219) H1C(0.2694) H1A(0.5058) H1B(0.5431)
 H1C(0.5642) H1A(0.1914) H1B(0.1372) H1C(0.1783)
 Fixed Z: H1A(0.6345) H1B(0.6697) H5A(0.3203) H5B(0.3661) H23A(0.575)
 H23B(0.5218) H3(0.3781) H4(0.2928) H5(0.1904) H6(0.1759) H7(0.2636)
 H9A(0.3943) H9B(0.4039) H10(0.3711) H11A(0.463) H11B(0.4468) H12(0.5694)
 H13A(0.5933) H13B(0.5263) H14A(0.5681) H14B(0.6186) H15(0.5443) H16A(0.421)
 H16B(0.4467) H17A(0.577) H17B(0.4995) H19A(0.819) H19B(0.8339) H20(0.9416)
 H21A(0.9098) H21B(0.9837) H22(0.9098) H23C(0.8001) H23D(0.8019) H24A(0.9179)
 H24B(0.9883) H25(0.9491) H26A(0.8262) H26B(0.838) H27A(1.0076) H27B(0.949)
 H29A(0.7806) H29B(0.7269) H30(0.8324) H31A(0.7275) H31B(0.7824) H32(0.67)
 H33A(0.7036) H33B(0.768) H34(0.8077) H35A(0.8659) H35B(0.867) H36A(0.6256)
 H36B(0.6165) H37A(0.7019) H37B(0.7652) H55A(0.7525) H55B(0.8142) H55C(0.8043)
 H1BA(0.7367) H1BB(0.7749) H1BC(0.7749) H1CA(0.4058) H1CB(0.4772) H1CC(0.4065)
 H38A(0.6278) H38B(0.6576) H39A(0.6485) H39B(0.6151) H40A(0.5304) H40B(0.5524)
 H41A(0.5136) H41B(0.4528) H41C(0.4876) H42A(0.7136) H42B(0.7817) H43A(0.7104)
 H43B(0.6417) H44A(0.7491) H44B(0.677) H45A(0.6139) H45B(0.6706) H45C(0.6855)
 H46A(0.7592) H46B(0.8244) H47A(0.7329) H47B(0.7961) H48A(0.817) H48B(0.8784)
 H49A(0.7819) H49B(0.8422) H49C(0.8625) H50A(0.7247) H50B(0.7557) H51A(0.8321)
 H51B(0.8636) H52A(0.8519) H52B(0.8161) H53A(0.9226) H53B(0.9588) H53C(0.9355)
 H1AA(1.0318) H1AB(1.011) H1AC(1.0731) H1A(0.5591) H1B(0.5644) H1C(0.5425)
 H1A(1.0923) H1B(1.0626) H1C(1.0665) H1A(0.8046) H1B(0.8844) H1C(0.8392)
 H1A(0.764) H1B(0.8284) H1C(0.7687) H1A(0.4923) H1B(0.4926) H1C(0.5556)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo1 Mo 0.43601(2) 0.42004(2) 0.52215(2) 0.01414(9) Uani 1 1 d . . . . .
Mo2 Mo 0.20779(2) 0.43940(2) 0.50163(2) 0.01681(10) Uani 1 1 d . . . . .
Mo3 Mo 0.44466(2) 0.28632(2) 0.58463(2) 0.01743(10) Uani 1 1 d . . . . .
Mo4 Mo 0.27874(2) 0.32407(2) 0.47137(2) 0.01840(10) Uani 1 1 d . . . . .
Mo5 Mo 0.52080(2) 0.36866(2) 0.71517(2) 0.01631(9) Uani 1 1 d . . . . .
Co1 Co 0.74780(3) 0.50622(2) 0.64410(3) 0.01871(15) Uani 1 1 d . . . . .
Co2 Co 0.68013(3) 0.39681(2) 0.64873(3) 0.01858(15) Uani 1 1 d . . . . .
Co3 Co 0.54044(3) 0.44100(2) 0.39101(3) 0.01566(14) Uani 1 1 d . . . . .
P1 P 0.72053(7) 0.43874(4) 0.50071(6) 0.0156(3) Uani 1 1 d . . . . .
P2 P 0.59847(7) 0.48823(4) 0.71687(6) 0.0158(3) Uani 1 1 d . . . . .
P3 P 0.32123(7) 0.37346(4) 0.64299(6) 0.0173(3) Uani 1 1 d . . . . .
O29 O 0.56449(16) 0.54011(10) 0.68340(14) 0.0160(7) Uani 1 1 d . . . . .
O1 O 0.70236(16) 0.57320(11) 0.66617(15) 0.0209(7) Uani 1 1 d . . . . .
H1A H 0.7030 0.5971 0.6345 0.031 Uiso 1 1 d GR . . . .
H1B H 0.6593 0.5775 0.6697 0.031 Uiso 1 1 d GR . . . .
O2 O 0.72127(16) 0.44655(10) 0.57670(14) 0.0164(7) Uani 1 1 d . . . . .
O3 O 0.73184(16) 0.49178(10) 0.46669(14) 0.0165(7) Uani 1 1 d . . . . .
O4 O 0.64344(16) 0.41324(10) 0.45838(14) 0.0162(7) Uani 1 1 d . . . . .
O5 O 0.60698(17) 0.48517(11) 0.33562(15) 0.0205(7) Uani 1 1 d . . . . .
H5A H 0.5697 0.5125 0.3203 0.031 Uiso 1 1 d GR . . . .
H5B H 0.6505 0.5000 0.3661 0.031 Uiso 1 1 d GR . . . .
O6 O 0.47768(16) 0.41014(10) 0.45469(14) 0.0160(7) Uani 1 1 d . . . . .
O7 O 0.45374(16) 0.48383(10) 0.55226(14) 0.0160(7) Uani 1 1 d . . . . .
O8 O 0.32970(16) 0.41090(10) 0.48975(15) 0.0152(7) Uani 1 1 d . . . . .
O9 O 0.25909(17) 0.33438(11) 0.38282(15) 0.0207(7) Uani 1 1 d . . . . .
O10 O 0.18925(16) 0.45862(10) 0.41452(15) 0.0183(7) Uani 1 1 d . . . . .
O11 O 0.12230(17) 0.45360(11) 0.51871(15) 0.0223(8) Uani 1 1 d . . . . .
O12 O 0.19655(16) 0.36606(11) 0.48940(15) 0.0189(7) Uani 1 1 d . . . . .
O13 O 0.24350(17) 0.26305(11) 0.47764(16) 0.0240(8) Uani 1 1 d . . . . .
O14 O 0.27416(16) 0.42093(10) 0.60476(15) 0.0193(7) Uani 1 1 d . . . . .
O15 O 0.39098(16) 0.31123(10) 0.49272(14) 0.0188(7) Uani 1 1 d . . . . .
O16 O 0.33203(16) 0.33121(10) 0.59054(14) 0.0165(7) Uani 1 1 d . . . . .
O17 O 0.40190(17) 0.22713(10) 0.58754(15) 0.0221(7) Uani 1 1 d . . . . .
O18 O 0.47908(16) 0.30209(10) 0.68406(15) 0.0178(7) Uani 1 1 d . . . . .
O19 O 0.53020(16) 0.44791(10) 0.70879(15) 0.0170(7) Uani 1 1 d . . . . .
O20 O 0.53495(17) 0.36367(11) 0.80205(15) 0.0214(7) Uani 1 1 d . . . . .
O21 O 0.61639(16) 0.36166(11) 0.70721(15) 0.0180(7) Uani 1 1 d . . . . .
O22 O 0.65987(16) 0.46707(10) 0.68303(14) 0.0150(7) Uani 1 1 d . . . . .
O23 O 0.63260(16) 0.35224(10) 0.56568(15) 0.0191(7) Uani 1 1 d . . . . .
H23A H 0.5993 0.3300 0.5750 0.029 Uiso 1 1 d GR . . . .
H23B H 0.6203 0.3654 0.5218 0.029 Uiso 1 1 d GR . . . .
O24 O 0.79155(17) 0.38759(11) 0.70899(16) 0.0241(8) Uani 1 1 d . . . . .
O25 O 0.83508(17) 0.47212(12) 0.71902(15) 0.0237(8) Uani 1 1 d . . . . .
O26 O 0.40120(16) 0.39277(10) 0.69105(15) 0.0174(7) Uani 1 1 d . . . . .
O27 O 0.53471(17) 0.27164(10) 0.57325(15) 0.0202(7) Uani 1 1 d . . . . .
O28 O 0.48115(16) 0.37593(10) 0.59414(14) 0.0161(7) Uani 1 1 d . . . . .
N2 N 0.5260(2) 0.37081(14) 0.3287(2) 0.0234(9) Uani 1 1 d . . . . .
C3 C 0.4830(3) 0.3302(2) 0.3363(3) 0.0453(16) Uani 1 1 d . . . . .
H3 H 0.4685 0.3277 0.3781 0.054 Uiso 1 1 calc R . . . .
C4 C 0.4576(3) 0.2906(2) 0.2858(4) 0.066(2) Uani 1 1 d . . . . .
H4 H 0.4265 0.2618 0.2928 0.079 Uiso 1 1 calc R . . . .
C5 C 0.4793(3) 0.2951(3) 0.2260(4) 0.064(2) Uani 1 1 d . . . . .
H5 H 0.4627 0.2691 0.1904 0.077 Uiso 1 1 calc R . . . .
C6 C 0.5235(4) 0.3357(2) 0.2171(3) 0.0517(17) Uani 1 1 d . . . . .
H6 H 0.5391 0.3390 0.1759 0.062 Uiso 1 1 calc R . . . .
C7 C 0.5457(3) 0.3727(2) 0.2698(3) 0.0375(14) Uani 1 1 d . . . . .
H7 H 0.5772 0.4015 0.2636 0.045 Uiso 1 1 calc R . . . .
C8 C 0.8024(2) 0.39589(16) 0.4996(2) 0.0141(10) Uani 1 1 d . . . . .
C9 C 0.8033(3) 0.38964(17) 0.4233(2) 0.0220(11) Uani 1 1 d . . . . .
H9A H 0.7521 0.3747 0.3943 0.026 Uiso 1 1 calc R . . . .
H9B H 0.8102 0.4246 0.4039 0.026 Uiso 1 1 calc R . . . .
C10 C 0.8714(3) 0.35308(18) 0.4206(3) 0.0268(12) Uani 1 1 d . . . . .
H10 H 0.8719 0.3494 0.3711 0.032 Uiso 1 1 calc R . . . .
C11 C 0.9505(3) 0.37621(18) 0.4653(3) 0.0331(13) Uani 1 1 d . . . . .
H11A H 0.9946 0.3530 0.4630 0.040 Uiso 1 1 calc R . . . .
H11B H 0.9586 0.4113 0.4468 0.040 Uiso 1 1 calc R . . . .
C12 C 0.9503(3) 0.38145(17) 0.5404(3) 0.0284(12) Uani 1 1 d . . . . .
H12 H 1.0023 0.3964 0.5694 0.034 Uiso 1 1 calc R . . . .
C13 C 0.8826(2) 0.41845(17) 0.5440(2) 0.0238(11) Uani 1 1 d . . . . .
H13A H 0.8828 0.4222 0.5933 0.029 Uiso 1 1 calc R . . . .
H13B H 0.8906 0.4538 0.5263 0.029 Uiso 1 1 calc R . . . .
C14 C 0.9381(3) 0.32723(18) 0.5693(2) 0.0283(12) Uani 1 1 d . . . . .
H14A H 0.9821 0.3034 0.5681 0.034 Uiso 1 1 calc R . . . .
H14B H 0.9384 0.3307 0.6186 0.034 Uiso 1 1 calc R . . . .
C15 C 0.8595(3) 0.30417(17) 0.5255(2) 0.0238(11) Uani 1 1 d . . . . .
H15 H 0.8517 0.2687 0.5443 0.029 Uiso 1 1 calc R . . . .
C16 C 0.8589(3) 0.29880(17) 0.4495(2) 0.0271(12) Uani 1 1 d . . . . .
H16A H 0.8074 0.2839 0.4210 0.033 Uiso 1 1 calc R . . . .
H16B H 0.9017 0.2745 0.4467 0.033 Uiso 1 1 calc R . . . .
C17 C 0.7914(3) 0.34076(15) 0.5280(2) 0.0194(11) Uani 1 1 d . . . . .
H17A H 0.7901 0.3439 0.5770 0.023 Uiso 1 1 calc R . . . .
H17B H 0.7401 0.3256 0.4995 0.023 Uiso 1 1 calc R . . . .
C18 C 0.6463(3) 0.49777(16) 0.8098(2) 0.0176(10) Uani 1 1 d . . . . .
C19 C 0.6979(3) 0.44997(17) 0.8419(2) 0.0214(11) Uani 1 1 d . . . . .
H19A H 0.7398 0.4451 0.8190 0.026 Uiso 1 1 calc R . . . .
H19B H 0.6647 0.4178 0.8339 0.026 Uiso 1 1 calc R . . . .
C20 C 0.7364(3) 0.45841(19) 0.9213(2) 0.0328(13) Uani 1 1 d . . . . .
H20 H 0.7695 0.4269 0.9416 0.039 Uiso 1 1 calc R . . . .
C21 C 0.7893(3) 0.5071(2) 0.9329(3) 0.0394(14) Uani 1 1 d . . . . .
H21A H 0.8311 0.5023 0.9098 0.047 Uiso 1 1 calc R . . . .
H21B H 0.8156 0.5123 0.9837 0.047 Uiso 1 1 calc R . . . .
C22 C 0.7378(3) 0.55586(19) 0.9019(3) 0.0357(13) Uani 1 1 d . . . . .
H22 H 0.7721 0.5881 0.9098 0.043 Uiso 1 1 calc R . . . .
C23 C 0.6998(3) 0.54714(17) 0.8228(2) 0.0245(12) Uani 1 1 d . . . . .
H23C H 0.7419 0.5426 0.8001 0.029 Uiso 1 1 calc R . . . .
H23D H 0.6677 0.5784 0.8019 0.029 Uiso 1 1 calc R . . . .
C24 C 0.6731(3) 0.5627(2) 0.9375(3) 0.0472(16) Uani 1 1 d . . . . .
H24A H 0.6403 0.5940 0.9179 0.057 Uiso 1 1 calc R . . . .
H24B H 0.6978 0.5685 0.9883 0.057 Uiso 1 1 calc R . . . .
C25 C 0.6203(3) 0.5134(2) 0.9257(3) 0.0377(14) Uani 1 1 d . . . . .
H25 H 0.5782 0.5179 0.9491 0.045 Uiso 1 1 calc R . . . .
C26 C 0.5814(3) 0.50540(18) 0.8462(2) 0.0261(12) Uani 1 1 d . . . . .
H26A H 0.5485 0.5365 0.8262 0.031 Uiso 1 1 calc R . . . .
H26B H 0.5464 0.4741 0.8380 0.031 Uiso 1 1 calc R . . . .
C27 C 0.6718(3) 0.4651(2) 0.9565(3) 0.0391(14) Uani 1 1 d . . . . .
H27A H 0.6964 0.4699 1.0076 0.047 Uiso 1 1 calc R . . . .
H27B H 0.6382 0.4331 0.9490 0.047 Uiso 1 1 calc R . . . .
C28 C 0.2675(3) 0.34351(16) 0.6966(2) 0.0200(11) Uani 1 1 d . . . . .
C29 C 0.2578(3) 0.38374(18) 0.7512(2) 0.0286(12) Uani 1 1 d . . . . .
H29A H 0.3108 0.3956 0.7806 0.034 Uiso 1 1 calc R . . . .
H29B H 0.2283 0.4149 0.7269 0.034 Uiso 1 1 calc R . . . .
C30 C 0.2129(3) 0.3586(2) 0.7975(3) 0.0413(15) Uani 1 1 d . . . . .
H30 H 0.2066 0.3851 0.8324 0.050 Uiso 1 1 calc R . . . .
C31 C 0.1313(3) 0.3404(2) 0.7524(3) 0.0530(19) Uani 1 1 d . . . . .
H31A H 0.1005 0.3709 0.7275 0.064 Uiso 1 1 calc R . . . .
H31B H 0.1020 0.3246 0.7824 0.064 Uiso 1 1 calc R . . . .
C32 C 0.1412(3) 0.2996(2) 0.6992(3) 0.0437(16) Uani 1 1 d . . . . .
H32 H 0.0875 0.2874 0.6700 0.052 Uiso 1 1 calc R . . . .
C33 C 0.1878(3) 0.25254(19) 0.7378(3) 0.0352(14) Uani 1 1 d . . . . .
H33A H 0.1935 0.2258 0.7036 0.042 Uiso 1 1 calc R . . . .
H33B H 0.1591 0.2362 0.7680 0.042 Uiso 1 1 calc R . . . .
C34 C 0.2697(3) 0.27106(18) 0.7825(2) 0.0268(12) Uani 1 1 d . . . . .
H34 H 0.3004 0.2401 0.8077 0.032 Uiso 1 1 calc R . . . .
C35 C 0.2605(3) 0.31128(19) 0.8363(3) 0.0335(13) Uani 1 1 d . . . . .
H35A H 0.3135 0.3231 0.8659 0.040 Uiso 1 1 calc R . . . .
H35B H 0.2325 0.2950 0.8670 0.040 Uiso 1 1 calc R . . . .
C36 C 0.1849(3) 0.3246(2) 0.6513(3) 0.0353(13) Uani 1 1 d . . . . .
H36A H 0.1539 0.3548 0.6256 0.042 Uiso 1 1 calc R . . . .
H36B H 0.1907 0.2984 0.6165 0.042 Uiso 1 1 calc R . . . .
C37 C 0.3150(3) 0.29594(17) 0.7359(2) 0.0224(11) Uani 1 1 d . . . . .
H37A H 0.3221 0.2696 0.7019 0.027 Uiso 1 1 calc R . . . .
H37B H 0.3682 0.3076 0.7652 0.027 Uiso 1 1 calc R . . . .
C54 C 0.8456(3) 0.42199(18) 0.7325(2) 0.0193(11) Uani 1 1 d . . . . .
C55 C 0.9234(3) 0.4053(2) 0.7798(3) 0.0458(16) Uani 1 1 d . . . . .
H55A H 0.9542 0.3885 0.7525 0.069 Uiso 1 1 calc GR . . . .
H55B H 0.9153 0.3801 0.8142 0.069 Uiso 1 1 calc GR . . . .
H55C H 0.9522 0.4361 0.8043 0.069 Uiso 1 1 calc GR . . . .
N1B N 0.4067(14) 0.5475(10) 0.8957(10) 0.113(3) Uani 0.281(5) 1 d D U P A 1
C1B C 0.2941(18) 0.5357(19) 0.7767(13) 0.074(2) Uani 0.281(5) 1 d D U P A 1
H1BA H 0.3140 0.5415 0.7367 0.111 Uiso 0.281(5) 1 d R . P A 1
H1BB H 0.2731 0.4998 0.7749 0.111 Uiso 0.281(5) 1 d R . P A 1
H1BC H 0.2517 0.5611 0.7749 0.111 Uiso 0.281(5) 1 d R . P A 1
C2B C 0.3567(14) 0.5439(11) 0.8434(12) 0.074(2) Uani 0.281(5) 1 d D U P A 1
N1C N 0.604(2) 0.2128(8) 0.447(2) 0.079(4) Uani 0.25 1 d D . P B 2
C1C C 0.6158(11) 0.1118(6) 0.4334(12) 0.120(6) Uani 0.25 1 d D . P B 2
H1CA H 0.5610 0.1035 0.4058 0.179 Uiso 0.25 1 d R . P B 2
H1CB H 0.6300 0.0915 0.4772 0.179 Uiso 0.25 1 d DR . P B 2
H1CC H 0.6519 0.1025 0.4065 0.179 Uiso 0.25 1 d R . P B 2
C2C C 0.622(2) 0.1674(6) 0.4493(15) 0.120(6) Uani 0.25 1 d D . P B 2
N3 N 0.5488(2) 0.13044(14) 0.7300(2) 0.0275(10) Uani 1 1 d . . . . .
C38 C 0.4960(3) 0.12007(19) 0.6562(3) 0.0371(14) Uani 1 1 d . . . . .
H38A H 0.4946 0.1522 0.6278 0.044 Uiso 1 1 calc R . . . .
H38B H 0.4413 0.1135 0.6576 0.044 Uiso 1 1 calc R . . . .
C39 C 0.5215(4) 0.0741(2) 0.6199(3) 0.073(2) Uani 1 1 d . . . . .
H39A H 0.5251 0.0418 0.6485 0.087 Uiso 1 1 calc R . . . .
H39B H 0.5747 0.0812 0.6151 0.087 Uiso 1 1 calc R . . . .
C40 C 0.4620(4) 0.0655(3) 0.5476(4) 0.111(4) Uani 1 1 d . . . . .
H40A H 0.4715 0.0303 0.5304 0.133 Uiso 1 1 calc R . . . .
H40B H 0.4078 0.0654 0.5524 0.133 Uiso 1 1 calc R . . . .
C41 C 0.4648(7) 0.1040(4) 0.4964(5) 0.202(7) Uani 1 1 d . . . . .
H41A H 0.4576 0.1392 0.5136 0.303 Uiso 1 1 d R . . . .
H41B H 0.4223 0.0970 0.4528 0.303 Uiso 1 1 d R . . . .
H41C H 0.5164 0.1021 0.4876 0.303 Uiso 1 1 d DR . . . .
C42 C 0.6329(3) 0.14315(18) 0.7321(3) 0.0289(12) Uani 1 1 d . . . . .
H42A H 0.6546 0.1123 0.7136 0.035 Uiso 1 1 calc R . . . .
H42B H 0.6649 0.1477 0.7817 0.035 Uiso 1 1 calc R . . . .
C43 C 0.6445(3) 0.19160(18) 0.6918(3) 0.0314(13) Uani 1 1 d . . . . .
H43A H 0.6251 0.2232 0.7104 0.038 Uiso 1 1 calc R . . . .
H43B H 0.6136 0.1878 0.6417 0.038 Uiso 1 1 calc R . . . .
C44 C 0.7325(3) 0.19820(18) 0.6988(3) 0.0339(13) Uani 1 1 d . . . . .
H44A H 0.7635 0.1988 0.7491 0.041 Uiso 1 1 calc R . . . .
H44B H 0.7506 0.1676 0.6770 0.041 Uiso 1 1 calc R . . . .
C45 C 0.7485(3) 0.2487(2) 0.6641(3) 0.0499(17) Uani 1 1 d . . . . .
H45A H 0.7195 0.2476 0.6139 0.075 Uiso 1 1 calc GR . . . .
H45B H 0.8056 0.2518 0.6706 0.075 Uiso 1 1 calc GR . . . .
H45C H 0.7306 0.2791 0.6855 0.075 Uiso 1 1 calc GR . . . .
C46 C 0.5536(3) 0.08251(17) 0.7764(3) 0.0321(13) Uani 1 1 d . . . . .
H46A H 0.5813 0.0540 0.7592 0.039 Uiso 1 1 calc R . . . .
H46B H 0.5867 0.0916 0.8244 0.039 Uiso 1 1 calc R . . . .
C47 C 0.4750(3) 0.06125(18) 0.7802(3) 0.0385(14) Uani 1 1 d . . . . .
H47A H 0.4424 0.0500 0.7329 0.046 Uiso 1 1 calc R . . . .
H47B H 0.4459 0.0895 0.7961 0.046 Uiso 1 1 calc R . . . .
C48 C 0.4874(3) 0.01478(17) 0.8303(3) 0.0322(13) Uani 1 1 d . . . . .
H48A H 0.5210 -0.0120 0.8170 0.039 Uiso 1 1 calc R . . . .
H48B H 0.5156 0.0269 0.8784 0.039 Uiso 1 1 calc R . . . .
C49 C 0.4089(3) -0.01006(19) 0.8291(3) 0.0408(14) Uani 1 1 d . . . . .
H49A H 0.3817 -0.0232 0.7819 0.061 Uiso 1 1 calc GR . . . .
H49B H 0.3755 0.0164 0.8422 0.061 Uiso 1 1 calc GR . . . .
H49C H 0.4187 -0.0394 0.8625 0.061 Uiso 1 1 calc GR . . . .
C50 C 0.5118(3) 0.17680(17) 0.7572(2) 0.0276(12) Uani 1 1 d . . . . .
H50A H 0.5077 0.2068 0.7247 0.033 Uiso 1 1 calc R . . . .
H50B H 0.4571 0.1669 0.7557 0.033 Uiso 1 1 calc R . . . .
C51 C 0.5553(3) 0.19530(17) 0.8304(2) 0.0252(12) Uani 1 1 d . . . . .
H51A H 0.6085 0.2087 0.8321 0.030 Uiso 1 1 calc R . . . .
H51B H 0.5625 0.1655 0.8636 0.030 Uiso 1 1 calc R . . . .
C52 C 0.5078(3) 0.23902(17) 0.8516(2) 0.0259(12) Uani 1 1 d . . . . .
H52A H 0.4558 0.2247 0.8519 0.031 Uiso 1 1 calc R . . . .
H52B H 0.4976 0.2675 0.8161 0.031 Uiso 1 1 calc R . . . .
C53 C 0.5504(3) 0.26225(18) 0.9236(2) 0.0329(13) Uani 1 1 d . . . . .
H53A H 0.6003 0.2786 0.9226 0.049 Uiso 1 1 calc GR . . . .
H53B H 0.5618 0.2341 0.9588 0.049 Uiso 1 1 calc GR . . . .
H53C H 0.5164 0.2889 0.9355 0.049 Uiso 1 1 calc DGR . . . .
C1A C 0.4613(16) 0.3357(7) 1.0274(9) 0.092(3) Uani 0.25 1 d D U P C 1
H1AA H 0.5130 0.3196 1.0318 0.138 Uiso 0.25 1 d DR . P C 1
H1AB H 0.4194 0.3092 1.0110 0.138 Uiso 0.25 1 d R . P C 1
H1AC H 0.4608 0.3493 1.0731 0.138 Uiso 0.25 1 d R . P C 1
C2A C 0.4476(18) 0.3782(9) 0.9779(15) 0.092(3) Uani 0.25 1 d D U P C 1
N1_1 N 0.3070(4) 0.1418(2) 0.7043(3) 0.087(2) Uani 1 1 d D . . . .
C1_1 C 0.2348(4) 0.1595(2) 0.5718(3) 0.074(2) Uani 1 1 d D . . . .
H1A_1 H 0.2498 0.1944 0.5591 0.111 Uiso 1 1 d R . . . .
H1B_1 H 0.1774 0.1584 0.5644 0.111 Uiso 1 1 d DR . . . .
H1C_1 H 0.2491 0.1326 0.5425 0.111 Uiso 1 1 d R . . . .
C2_1 C 0.2762(4) 0.1491(3) 0.6444(4) 0.061(2) Uani 1 1 d D . . . .
N1_2 N 0.4517(5) 0.4104(3) 0.9314(4) 0.131(3) Uani 1 1 d D . . . .
C1_2 C 0.5484(5) 0.3978(4) 1.0580(4) 0.092(3) Uani 0.75 1 d D U P C 2
H1A_2 H 0.5230 0.4103 1.0923 0.138 Uiso 0.75 1 d R . P C 2
H1B_2 H 0.5968 0.4182 1.0626 0.138 Uiso 0.75 1 d R . P C 2
H1C_2 H 0.5621 0.3604 1.0665 0.138 Uiso 0.75 1 d DR . P C 2
C2_2 C 0.4963(5) 0.4040(4) 0.9908(5) 0.092(3) Uani 0.75 1 d D U P C 2
N1_3 N 0.8921(3) 0.2980(3) 0.8858(4) 0.114(3) Uani 1 1 d D . . . .
C1_3 C 0.7385(3) 0.3051(2) 0.8478(3) 0.0483(16) Uani 1 1 d D . . . .
H1A_3 H 0.7203 0.3258 0.8046 0.072 Uiso 1 1 calc GR . . . .
H1B_3 H 0.7206 0.3219 0.8844 0.072 Uiso 1 1 calc GR . . . .
H1C_3 H 0.7166 0.2694 0.8392 0.072 Uiso 1 1 calc GR . . . .
C2_3 C 0.8236(3) 0.3025(2) 0.8702(3) 0.0561(18) Uani 1 1 d D . . . .
N1_4 N 0.2105(6) 0.5021(4) 0.8644(4) 0.113(3) Uani 0.719(5) 1 d D U P A 2
C1_4 C 0.3065(7) 0.5333(7) 0.7959(5) 0.074(2) Uani 0.719(5) 1 d D U P A 2
H1A_4 H 0.3139 0.5058 0.7640 0.111 Uiso 0.719(5) 1 d R . P A 2
H1B_4 H 0.3583 0.5431 0.8284 0.111 Uiso 0.719(5) 1 d R . P A 2
H1C_4 H 0.2817 0.5642 0.7687 0.111 Uiso 0.719(5) 1 d R . P A 2
C2_4 C 0.2556(6) 0.5134(4) 0.8353(5) 0.074(2) Uani 0.719(5) 1 d D U P A 2
N1_5 N 0.5867(9) 0.2342(6) 0.4344(10) 0.079(4) Uani 0.5 1 d D . P D 1
C1_5 C 0.7000(8) 0.1747(6) 0.5051(6) 0.120(6) Uani 0.5 1 d D . P D 1
H1A_5 H 0.7438 0.1914 0.4923 0.179 Uiso 0.5 1 d R . P D 1
H1B_5 H 0.6973 0.1372 0.4926 0.179 Uiso 0.5 1 d R . P D 1
H1C_5 H 0.7092 0.1783 0.5556 0.179 Uiso 0.5 1 d R . P D 1
C2_5 C 0.6274(10) 0.1996(6) 0.4684(8) 0.120(6) Uani 0.5 1 d D . P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O6 1.742(3) . ?
Mo1 O7 1.722(3) . ?
Mo1 O8 1.806(3) . ?
Mo1 O28 1.808(3) . ?
Mo2 O3 2.044(3) 3_666 ?
Mo2 O8 2.351(3) . ?
Mo2 O10 1.744(3) . ?
Mo2 O11 1.686(3) . ?
Mo2 O12 1.879(3) . ?
Mo2 O14 2.095(3) . ?
Mo3 O15 1.905(3) . ?
Mo3 O16 2.327(3) . ?
Mo3 O17 1.690(3) . ?
Mo3 O18 1.939(3) . ?
Mo3 O27 1.715(3) . ?
Mo3 O28 2.355(3) . ?
Mo4 O8 2.366(3) . ?
Mo4 O9 1.721(3) . ?
Mo4 O12 1.921(3) . ?
Mo4 O13 1.687(3) . ?
Mo4 O15 1.925(3) . ?
Mo4 O16 2.292(3) . ?
Mo5 O18 1.872(3) . ?
Mo5 O19 2.024(3) . ?
Mo5 O20 1.686(3) . ?
Mo5 O21 1.753(3) . ?
Mo5 O26 2.110(3) . ?
Mo5 O28 2.317(3) . ?
Co1 O1 1.986(3) . ?
Co1 O2 1.987(3) . ?
Co1 O10 2.050(3) 3_666 ?
Co1 O22 2.178(3) . ?
Co1 O25 1.993(3) . ?
Co2 O2 2.200(3) . ?
Co2 O21 2.058(3) . ?
Co2 O22 1.982(3) . ?
Co2 O23 1.975(3) . ?
Co2 O24 1.986(3) . ?
Co3 O29 2.052(3) 3_666 ?
Co3 O4 2.034(3) . ?
Co3 O5 2.159(3) . ?
Co3 O6 2.080(3) . ?
Co3 O7 2.206(3) 3_666 ?
Co3 N2 2.144(4) . ?
P1 O2 1.531(3) . ?
P1 O3 1.548(3) . ?
P1 O4 1.514(3) . ?
P1 C8 1.815(4) . ?
P2 O29 1.516(3) . ?
P2 O19 1.552(3) . ?
P2 O22 1.540(3) . ?
P2 C18 1.811(4) . ?
P3 O14 1.530(3) . ?
P3 O16 1.553(3) . ?
P3 O26 1.529(3) . ?
P3 C28 1.803(4) . ?
O29 Co3 2.052(3) 3_666 ?
O1 H1A 0.8807 . ?
O1 H1B 0.7928 . ?
O3 Mo2 2.044(3) 3_666 ?
O5 H5A 0.9420 . ?
O5 H5B 0.9056 . ?
O7 Co3 2.206(3) 3_666 ?
O10 Co1 2.050(3) 3_666 ?
O23 H23A 0.8736 . ?
O23 H23B 0.9032 . ?
O24 C54 1.274(5) . ?
O25 C54 1.302(5) . ?
N2 C3 1.315(6) . ?
N2 C7 1.328(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.337(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.377(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.541(6) . ?
C8 C13 1.536(6) . ?
C8 C17 1.545(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.533(6) . ?
C10 H10 1.0000 . ?
C10 C11 1.528(6) . ?
C10 C16 1.535(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.512(6) . ?
C12 H12 1.0000 . ?
C12 C13 1.540(6) . ?
C12 C14 1.533(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.518(6) . ?
C15 H15 1.0000 . ?
C15 C16 1.526(6) . ?
C15 C17 1.532(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.536(6) . ?
C18 C23 1.543(6) . ?
C18 C26 1.546(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.543(6) . ?
C20 H20 1.0000 . ?
C20 C21 1.523(6) . ?
C20 C27 1.522(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.550(7) . ?
C22 H22 1.0000 . ?
C22 C23 1.538(6) . ?
C22 C24 1.530(7) . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.535(7) . ?
C25 H25 1.0000 . ?
C25 C26 1.544(6) . ?
C25 C27 1.540(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.542(6) . ?
C28 C36 1.543(6) . ?
C28 C37 1.542(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.530(6) . ?
C30 H30 1.0000 . ?
C30 C31 1.522(8) . ?
C30 C35 1.535(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.533(7) . ?
C32 H32 1.0000 . ?
C32 C33 1.520(6) . ?
C32 C36 1.539(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.527(6) . ?
C34 H34 1.0000 . ?
C34 C35 1.527(6) . ?
C34 C37 1.537(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C54 C55 1.475(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N1B C2B 1.151(15) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9799 . ?
C1B H1BC 0.9798 . ?
C1B C2B 1.467(16) . ?
N1C C2C 1.195(9) . ?
C1C H1CA 0.9801 . ?
C1C H1CB 0.9799 . ?
C1C H1CC 0.9801 . ?
C1C C2C 1.443(9) . ?
N3 C38 1.512(6) . ?
N3 C42 1.508(5) . ?
N3 C46 1.516(5) . ?
N3 C50 1.524(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.514(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.525(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.427(11) . ?
C41 H41A 0.9801 . ?
C41 H41B 0.9799 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.518(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.526(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.524(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.513(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.520(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.517(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.509(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.527(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.528(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C1A H1AA 0.9797 . ?
C1A H1AB 0.9797 . ?
C1A H1AC 0.9803 . ?
C1A C2A 1.434(16) . ?
C2A N1_2 1.257(15) . ?
N1_1 C2_1 1.172(6) . ?
C1_1 H1A_1 0.9799 . ?
C1_1 H1B_1 0.9801 . ?
C1_1 H1C_1 0.9800 . ?
C1_1 C2_1 1.440(6) . ?
N1_2 C2_2 1.221(7) . ?
C1_2 H1A_2 0.9798 . ?
C1_2 H1B_2 0.9802 . ?
C1_2 H1C_2 0.9801 . ?
C1_2 C2_2 1.389(7) . ?
N1_3 C2_3 1.159(6) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C1_3 C2_3 1.434(6) . ?
N1_4 C2_4 1.158(7) . ?
C1_4 H1A_4 0.9801 . ?
C1_4 H1B_4 0.9801 . ?
C1_4 H1C_4 0.9801 . ?
C1_4 C2_4 1.455(8) . ?
N1_5 C2_5 1.206(8) . ?
C1_5 H1A_5 0.9801 . ?
C1_5 H1B_5 0.9804 . ?
C1_5 H1C_5 0.9798 . ?
C1_5 C2_5 1.419(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Mo1 O8 109.94(13) . . ?
O6 Mo1 O28 109.97(12) . . ?
O7 Mo1 O6 109.41(12) . . ?
O7 Mo1 O8 107.77(12) . . ?
O7 Mo1 O28 108.23(13) . . ?
O8 Mo1 O28 111.46(12) . . ?
O3 Mo2 O8 83.47(10) 3_666 . ?
O3 Mo2 O14 78.57(11) 3_666 . ?
O10 Mo2 O3 89.63(12) . 3_666 ?
O10 Mo2 O8 83.35(11) . . ?
O10 Mo2 O12 99.56(12) . . ?
O10 Mo2 O14 158.06(12) . . ?
O11 Mo2 O3 99.76(12) . 3_666 ?
O11 Mo2 O8 172.25(12) . . ?
O11 Mo2 O10 103.62(14) . . ?
O11 Mo2 O12 99.93(13) . . ?
O11 Mo2 O14 96.63(12) . . ?
O12 Mo2 O3 155.61(11) . 3_666 ?
O12 Mo2 O8 75.30(10) . . ?
O12 Mo2 O14 84.99(11) . . ?
O14 Mo2 O8 77.02(10) . . ?
O15 Mo3 O16 72.79(11) . . ?
O15 Mo3 O18 146.41(11) . . ?
O15 Mo3 O28 78.56(10) . . ?
O16 Mo3 O28 74.98(9) . . ?
O17 Mo3 O15 103.39(13) . . ?
O17 Mo3 O16 92.00(12) . . ?
O17 Mo3 O18 98.74(13) . . ?
O17 Mo3 O27 104.72(13) . . ?
O17 Mo3 O28 165.77(12) . . ?
O18 Mo3 O16 81.55(10) . . ?
O18 Mo3 O28 74.04(10) . . ?
O27 Mo3 O15 98.82(13) . . ?
O27 Mo3 O16 162.77(11) . . ?
O27 Mo3 O18 99.61(13) . . ?
O27 Mo3 O28 88.75(11) . . ?
O9 Mo4 O8 88.11(11) . . ?
O9 Mo4 O12 100.48(13) . . ?
O9 Mo4 O15 97.27(12) . . ?
O9 Mo4 O16 162.20(12) . . ?
O12 Mo4 O8 74.23(10) . . ?
O12 Mo4 O15 146.96(12) . . ?
O12 Mo4 O16 81.69(11) . . ?
O13 Mo4 O8 166.96(12) . . ?
O13 Mo4 O9 104.63(14) . . ?
O13 Mo4 O12 100.23(13) . . ?
O13 Mo4 O15 101.93(12) . . ?
O13 Mo4 O16 92.25(12) . . ?
O15 Mo4 O8 78.77(10) . . ?
O15 Mo4 O16 73.28(11) . . ?
O16 Mo4 O8 75.39(10) . . ?
O18 Mo5 O19 155.01(12) . . ?
O18 Mo5 O26 85.38(11) . . ?
O18 Mo5 O28 76.12(11) . . ?
O19 Mo5 O26 78.08(10) . . ?
O19 Mo5 O28 81.93(10) . . ?
O20 Mo5 O18 101.29(13) . . ?
O20 Mo5 O19 98.65(12) . . ?
O20 Mo5 O21 103.95(13) . . ?
O20 Mo5 O26 94.74(12) . . ?
O20 Mo5 O28 171.38(12) . . ?
O21 Mo5 O18 99.86(12) . . ?
O21 Mo5 O19 89.72(12) . . ?
O21 Mo5 O26 159.07(12) . . ?
O21 Mo5 O28 84.64(11) . . ?
O26 Mo5 O28 76.92(10) . . ?
O1 Co1 O2 140.82(12) . . ?
O1 Co1 O10 94.67(11) . 3_666 ?
O1 Co1 O22 85.98(11) . . ?
O1 Co1 O25 118.45(12) . . ?
O2 Co1 O10 89.97(11) . 3_666 ?
O2 Co1 O22 81.32(11) . . ?
O2 Co1 O25 98.63(12) . . ?
O10 Co1 O22 166.72(11) 3_666 . ?
O25 Co1 O10 100.94(12) . 3_666 ?
O25 Co1 O22 90.31(11) . . ?
O21 Co2 O2 165.60(11) . . ?
O22 Co2 O2 80.89(10) . . ?
O22 Co2 O21 90.27(11) . . ?
O22 Co2 O24 98.35(12) . . ?
O23 Co2 O2 85.23(11) . . ?
O23 Co2 O21 93.74(11) . . ?
O23 Co2 O22 137.01(12) . . ?
O23 Co2 O24 122.27(12) . . ?
O24 Co2 O2 90.13(11) . . ?
O24 Co2 O21 102.45(12) . . ?
O29 Co3 O5 91.05(11) 3_666 . ?
O29 Co3 O6 90.06(11) 3_666 . ?
O29 Co3 O7 93.60(11) 3_666 3_666 ?
O29 Co3 N2 81.37(12) 3_666 . ?
O4 Co3 O29 172.66(11) . 3_666 ?
O4 Co3 O5 90.20(11) . . ?
O4 Co3 O6 89.94(11) . . ?
O4 Co3 O7 93.73(11) . 3_666 ?
O4 Co3 N2 91.30(12) . . ?
O5 Co3 O7 82.45(10) . 3_666 ?
O6 Co3 O5 170.11(11) . . ?
O6 Co3 O7 87.68(10) . 3_666 ?
O6 Co3 N2 93.04(13) . . ?
N2 Co3 O5 96.84(13) . . ?
N2 Co3 O7 174.92(13) . 3_666 ?
O2 P1 O3 111.20(16) . . ?
O2 P1 C8 108.89(18) . . ?
O3 P1 C8 107.75(17) . . ?
O4 P1 O2 110.30(16) . . ?
O4 P1 O3 109.84(16) . . ?
O4 P1 C8 108.79(18) . . ?
O29 P2 O19 109.58(16) . . ?
O29 P2 O22 110.21(16) . . ?
O29 P2 C18 109.69(18) . . ?
O19 P2 C18 107.48(18) . . ?
O22 P2 O19 110.70(16) . . ?
O22 P2 C18 109.13(18) . . ?
O14 P3 O16 111.38(17) . . ?
O14 P3 C28 108.97(18) . . ?
O16 P3 C28 107.89(18) . . ?
O26 P3 O14 108.73(16) . . ?
O26 P3 O16 111.55(16) . . ?
O26 P3 C28 108.25(19) . . ?
P2 O29 Co3 132.32(17) . 3_666 ?
Co1 O1 H1A 109.6 . . ?
Co1 O1 H1B 127.0 . . ?
H1A O1 H1B 101.0 . . ?
Co1 O2 Co2 92.76(11) . . ?
P1 O2 Co1 134.67(17) . . ?
P1 O2 Co2 132.29(16) . . ?
P1 O3 Mo2 136.94(18) . 3_666 ?
P1 O4 Co3 134.05(16) . . ?
Co3 O5 H5A 96.5 . . ?
Co3 O5 H5B 110.6 . . ?
H5A O5 H5B 106.3 . . ?
Mo1 O6 Co3 148.30(15) . . ?
Mo1 O7 Co3 165.38(16) . 3_666 ?
Mo1 O8 Mo2 143.97(14) . . ?
Mo1 O8 Mo4 118.72(12) . . ?
Mo2 O8 Mo4 89.14(9) . . ?
Mo2 O10 Co1 136.45(16) . 3_666 ?
Mo2 O12 Mo4 121.15(14) . . ?
P3 O14 Mo2 136.52(18) . . ?
Mo3 O15 Mo4 116.61(14) . . ?
Mo4 O16 Mo3 89.75(9) . . ?
P3 O16 Mo3 130.92(16) . . ?
P3 O16 Mo4 131.55(16) . . ?
Mo5 O18 Mo3 119.80(14) . . ?
P2 O19 Mo5 136.38(17) . . ?
Mo5 O21 Co2 135.78(15) . . ?
Co2 O22 Co1 93.58(11) . . ?
P2 O22 Co1 132.31(16) . . ?
P2 O22 Co2 133.77(17) . . ?
Co2 O23 H23A 109.3 . . ?
Co2 O23 H23B 121.5 . . ?
H23A O23 H23B 117.9 . . ?
C54 O24 Co2 129.6(3) . . ?
C54 O25 Co1 127.5(3) . . ?
P3 O26 Mo5 136.16(17) . . ?
Mo1 O28 Mo3 119.29(13) . . ?
Mo1 O28 Mo5 143.48(14) . . ?
Mo5 O28 Mo3 89.78(9) . . ?
C3 N2 Co3 123.6(3) . . ?
C3 N2 C7 116.5(4) . . ?
C7 N2 Co3 118.0(3) . . ?
N2 C3 H3 118.3 . . ?
N2 C3 C4 123.3(5) . . ?
C4 C3 H3 118.3 . . ?
C3 C4 H4 121.4 . . ?
C5 C4 C3 117.3(6) . . ?
C5 C4 H4 121.4 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(6) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 121.1 . . ?
C5 C6 C7 117.7(6) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 124.5(5) . . ?
N2 C7 H7 117.8 . . ?
C6 C7 H7 117.8 . . ?
C9 C8 P1 108.8(3) . . ?
C9 C8 C17 108.3(3) . . ?
C13 C8 P1 111.6(3) . . ?
C13 C8 C9 109.1(3) . . ?
C13 C8 C17 108.7(4) . . ?
C17 C8 P1 110.3(3) . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 C8 109.9(4) . . ?
C10 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C9 C10 H10 109.6 . . ?
C9 C10 C16 109.0(4) . . ?
C11 C10 C9 109.6(4) . . ?
C11 C10 H10 109.6 . . ?
C11 C10 C16 109.6(4) . . ?
C16 C10 H10 109.6 . . ?
C10 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C12 C11 C10 109.8(4) . . ?
C12 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
C11 C12 H12 109.3 . . ?
C11 C12 C13 109.7(4) . . ?
C11 C12 C14 109.9(4) . . ?
C13 C12 H12 109.3 . . ?
C14 C12 H12 109.3 . . ?
C14 C12 C13 109.2(4) . . ?
C8 C13 C12 109.8(3) . . ?
C8 C13 H13A 109.7 . . ?
C8 C13 H13B 109.7 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C12 C14 H14A 109.7 . . ?
C12 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 C12 109.6(4) . . ?
C15 C14 H14A 109.7 . . ?
C15 C14 H14B 109.7 . . ?
C14 C15 H15 109.5 . . ?
C14 C15 C16 109.8(4) . . ?
C14 C15 C17 109.7(4) . . ?
C16 C15 H15 109.5 . . ?
C16 C15 C17 108.6(4) . . ?
C17 C15 H15 109.5 . . ?
C10 C16 H16A 109.7 . . ?
C10 C16 H16B 109.7 . . ?
C15 C16 C10 109.7(4) . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C8 C17 H17A 109.6 . . ?
C8 C17 H17B 109.6 . . ?
C15 C17 C8 110.4(3) . . ?
C15 C17 H17A 109.6 . . ?
C15 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 P2 110.9(3) . . ?
C19 C18 C23 108.3(4) . . ?
C19 C18 C26 109.4(4) . . ?
C23 C18 P2 110.7(3) . . ?
C23 C18 C26 108.8(4) . . ?
C26 C18 P2 108.7(3) . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
C18 C19 C20 110.0(4) . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C19 C20 H20 109.2 . . ?
C21 C20 C19 109.2(4) . . ?
C21 C20 H20 109.2 . . ?
C27 C20 C19 109.5(4) . . ?
C27 C20 H20 109.2 . . ?
C27 C20 C21 110.5(4) . . ?
C20 C21 H21A 109.9 . . ?
C20 C21 H21B 109.9 . . ?
C20 C21 C22 109.1(4) . . ?
H21A C21 H21B 108.3 . . ?
C22 C21 H21A 109.9 . . ?
C22 C21 H21B 109.9 . . ?
C21 C22 H22 109.6 . . ?
C23 C22 C21 108.5(4) . . ?
C23 C22 H22 109.6 . . ?
C24 C22 C21 109.6(4) . . ?
C24 C22 H22 109.6 . . ?
C24 C22 C23 109.9(4) . . ?
C18 C23 H23C 109.6 . . ?
C18 C23 H23D 109.6 . . ?
C22 C23 C18 110.2(4) . . ?
C22 C23 H23C 109.6 . . ?
C22 C23 H23D 109.6 . . ?
H23C C23 H23D 108.1 . . ?
C22 C24 H24A 109.7 . . ?
C22 C24 H24B 109.7 . . ?
C22 C24 C25 109.9(4) . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.7 . . ?
C25 C24 H24B 109.7 . . ?
C24 C25 H25 109.7 . . ?
C24 C25 C26 108.9(4) . . ?
C24 C25 C27 109.2(5) . . ?
C26 C25 H25 109.7 . . ?
C27 C25 H25 109.7 . . ?
C27 C25 C26 109.5(4) . . ?
C18 C26 H26A 109.7 . . ?
C18 C26 H26B 109.7 . . ?
C25 C26 C18 110.0(4) . . ?
C25 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C20 C27 C25 109.7(4) . . ?
C20 C27 H27A 109.7 . . ?
C20 C27 H27B 109.7 . . ?
C25 C27 H27A 109.7 . . ?
C25 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 P3 109.6(3) . . ?
C29 C28 C36 109.5(4) . . ?
C29 C28 C37 108.4(4) . . ?
C36 C28 P3 110.8(3) . . ?
C37 C28 P3 109.3(3) . . ?
C37 C28 C36 109.2(4) . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 108.2 . . ?
C30 C29 C28 110.1(4) . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30 109.4 . . ?
C29 C30 C35 109.1(4) . . ?
C31 C30 C29 109.8(4) . . ?
C31 C30 H30 109.4 . . ?
C31 C30 C35 109.7(4) . . ?
C35 C30 H30 109.4 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C30 C31 C32 109.3(4) . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C31 C32 H32 109.1 . . ?
C31 C32 C36 109.8(4) . . ?
C33 C32 C31 109.6(5) . . ?
C33 C32 H32 109.1 . . ?
C33 C32 C36 110.2(4) . . ?
C36 C32 H32 109.1 . . ?
C32 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
C32 C33 C34 109.1(4) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C33 C34 H34 109.1 . . ?
C33 C34 C35 109.6(4) . . ?
C33 C34 C37 110.2(4) . . ?
C35 C34 H34 109.1 . . ?
C35 C34 C37 109.9(4) . . ?
C37 C34 H34 109.1 . . ?
C30 C35 H35A 109.9 . . ?
C30 C35 H35B 109.9 . . ?
C34 C35 C30 109.0(4) . . ?
C34 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C28 C36 H36A 109.9 . . ?
C28 C36 H36B 109.9 . . ?
C32 C36 C28 108.9(4) . . ?
C32 C36 H36A 109.9 . . ?
C32 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C28 C37 H37A 109.8 . . ?
C28 C37 H37B 109.8 . . ?
C34 C37 C28 109.2(3) . . ?
C34 C37 H37A 109.8 . . ?
C34 C37 H37B 109.8 . . ?
H37A C37 H37B 108.3 . . ?
O24 C54 O25 123.3(4) . . ?
O24 C54 C55 119.2(4) . . ?
O25 C54 C55 117.5(4) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.4 . . ?
C2B C1B H1BA 111.4 . . ?
C2B C1B H1BB 109.7 . . ?
C2B C1B H1BC 107.3 . . ?
N1B C2B C1B 176(3) . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
C2C C1C H1CA 109.5 . . ?
C2C C1C H1CB 109.5 . . ?
C2C C1C H1CC 109.5 . . ?
N1C C2C C1C 159(3) . . ?
C38 N3 C46 111.3(4) . . ?
C38 N3 C50 106.3(3) . . ?
C42 N3 C38 111.9(4) . . ?
C42 N3 C46 106.4(3) . . ?
C42 N3 C50 110.5(3) . . ?
C46 N3 C50 110.5(4) . . ?
N3 C38 H38A 108.6 . . ?
N3 C38 H38B 108.6 . . ?
N3 C38 C39 114.7(4) . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C38 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C38 C39 C40 110.2(5) . . ?
H39A C39 H39B 108.1 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C39 C40 H40A 108.5 . . ?
C39 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C41 C40 C39 114.9(8) . . ?
C41 C40 H40A 108.5 . . ?
C41 C40 H40B 108.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 H42A 108.1 . . ?
N3 C42 H42B 108.1 . . ?
N3 C42 C43 116.8(4) . . ?
H42A C42 H42B 107.3 . . ?
C43 C42 H42A 108.1 . . ?
C43 C42 H42B 108.1 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
C42 C43 C44 109.8(4) . . ?
H43A C43 H43B 108.2 . . ?
C44 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 C43 112.0(4) . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N3 C46 H46A 108.3 . . ?
N3 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C47 C46 N3 115.8(4) . . ?
C47 C46 H46A 108.3 . . ?
C47 C46 H46B 108.3 . . ?
C46 C47 H47A 109.4 . . ?
C46 C47 H47B 109.4 . . ?
C46 C47 C48 111.1(4) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C49 C48 C47 111.4(4) . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 C50 H50A 108.3 . . ?
N3 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
C51 C50 N3 116.1(4) . . ?
C51 C50 H50A 108.3 . . ?
C51 C50 H50B 108.3 . . ?
C50 C51 H51A 109.8 . . ?
C50 C51 H51B 109.8 . . ?
C50 C51 C52 109.5(4) . . ?
H51A C51 H51B 108.2 . . ?
C52 C51 H51A 109.8 . . ?
C52 C51 H51B 109.8 . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
C51 C52 C53 112.7(4) . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 109.0 . . ?
C53 C52 H52B 109.0 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.4 . . ?
N1_2 C2A C1A 165(2) . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
N1_1 C2_1 C1_1 176.8(8) . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.4 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
N1_2 C2_2 C1_2 178.4(13) . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
N1_3 C2_3 C1_3 176.2(9) . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
N1_4 C2_4 C1_4 173.0(14) . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.4 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
N1_5 C2_5 C1_5 155.2(19) . . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O25 C54 O24 -16.0(6) . . . . ?
Co1 O25 C54 C55 166.7(3) . . . . ?
Co2 O24 C54 O25 -0.5(6) . . . . ?
Co2 O24 C54 C55 176.8(3) . . . . ?
Co3 N2 C3 C4 163.7(4) . . . . ?
Co3 N2 C7 C6 -164.5(4) . . . . ?
P1 C8 C9 C10 -179.4(3) . . . . ?
P1 C8 C13 C12 -178.9(3) . . . . ?
P1 C8 C17 C15 178.7(3) . . . . ?
P2 C18 C19 C20 -178.7(3) . . . . ?
P2 C18 C23 C22 178.1(3) . . . . ?
P2 C18 C26 C25 179.7(3) . . . . ?
P3 C28 C29 C30 -179.5(3) . . . . ?
P3 C28 C36 C32 -179.8(3) . . . . ?
P3 C28 C37 C34 179.0(3) . . . . ?
O29 P2 O19 Mo5 162.1(2) . . . . ?
O29 P2 O22 Co1 36.6(3) . . . . ?
O29 P2 O22 Co2 -134.8(2) . . . . ?
O29 P2 C18 C19 -166.6(3) . . . . ?
O29 P2 C18 C23 -46.3(3) . . . . ?
O29 P2 C18 C26 73.1(3) . . . . ?
O2 P1 O3 Mo2 33.7(3) . . . 3_666 ?
O2 P1 O4 Co3 99.3(2) . . . . ?
O2 P1 C8 C9 -178.0(3) . . . . ?
O2 P1 C8 C13 -57.6(3) . . . . ?
O2 P1 C8 C17 63.3(3) . . . . ?
O3 Mo2 O10 Co1 42.0(2) 3_666 . . 3_666 ?
O3 Mo2 O12 Mo4 -34.2(4) 3_666 . . . ?
O3 P1 O2 Co1 -10.2(3) . . . . ?
O3 P1 O2 Co2 162.10(19) . . . . ?
O3 P1 O4 Co3 -23.6(3) . . . . ?
O3 P1 C8 C9 -57.3(3) . . . . ?
O3 P1 C8 C13 63.1(3) . . . . ?
O3 P1 C8 C17 -175.9(3) . . . . ?
O4 P1 O2 Co1 -132.3(2) . . . . ?
O4 P1 O2 Co2 40.0(3) . . . . ?
O4 P1 O3 Mo2 156.1(2) . . . 3_666 ?
O4 P1 C8 C9 61.7(3) . . . . ?
O4 P1 C8 C13 -177.8(3) . . . . ?
O4 P1 C8 C17 -56.9(3) . . . . ?
O6 Mo1 O7 Co3 179.9(6) . . . 3_666 ?
O6 Mo1 O8 Mo2 -146.8(2) . . . . ?
O6 Mo1 O8 Mo4 76.80(16) . . . . ?
O6 Mo1 O28 Mo3 -75.94(16) . . . . ?
O6 Mo1 O28 Mo5 145.5(2) . . . . ?
O7 Mo1 O6 Co3 -0.7(3) . . . . ?
O7 Mo1 O8 Mo2 -27.6(3) . . . . ?
O7 Mo1 O8 Mo4 -164.03(14) . . . . ?
O7 Mo1 O28 Mo3 164.59(13) . . . . ?
O7 Mo1 O28 Mo5 26.0(3) . . . . ?
O8 Mo1 O6 Co3 117.4(3) . . . . ?
O8 Mo1 O7 Co3 60.4(7) . . . 3_666 ?
O8 Mo1 O28 Mo3 46.25(17) . . . . ?
O8 Mo1 O28 Mo5 -92.4(2) . . . . ?
O8 Mo2 O10 Co1 -41.4(2) . . . 3_666 ?
O8 Mo2 O12 Mo4 -3.89(15) . . . . ?
O10 Mo2 O12 Mo4 76.58(18) . . . . ?
O11 Mo2 O10 Co1 142.0(2) . . . 3_666 ?
O11 Mo2 O12 Mo4 -177.64(17) . . . . ?
O12 Mo2 O10 Co1 -115.3(2) . . . 3_666 ?
O14 Mo2 O10 Co1 -14.8(5) . . . 3_666 ?
O14 Mo2 O12 Mo4 -81.77(16) . . . . ?
O14 P3 O16 Mo3 131.29(19) . . . . ?
O14 P3 O16 Mo4 -8.2(3) . . . . ?
O14 P3 O26 Mo5 -135.2(2) . . . . ?
O14 P3 C28 C29 -60.8(4) . . . . ?
O14 P3 C28 C36 60.2(4) . . . . ?
O14 P3 C28 C37 -179.4(3) . . . . ?
O16 P3 O14 Mo2 10.3(3) . . . . ?
O16 P3 O26 Mo5 -12.0(3) . . . . ?
O16 P3 C28 C29 178.2(3) . . . . ?
O16 P3 C28 C36 -60.8(3) . . . . ?
O16 P3 C28 C37 59.5(3) . . . . ?
O18 Mo5 O21 Co2 116.5(2) . . . . ?
O19 Mo5 O18 Mo3 33.9(4) . . . . ?
O19 Mo5 O21 Co2 -40.3(2) . . . . ?
O19 P2 O29 Co3 -21.2(3) . . . 3_666 ?
O19 P2 O22 Co1 158.03(19) . . . . ?
O19 P2 O22 Co2 -13.4(3) . . . . ?
O19 P2 C18 C19 74.3(3) . . . . ?
O19 P2 C18 C23 -165.3(3) . . . . ?
O19 P2 C18 C26 -45.9(3) . . . . ?
O20 Mo5 O18 Mo3 176.26(16) . . . . ?
O20 Mo5 O21 Co2 -139.1(2) . . . . ?
O21 Mo5 O18 Mo3 -77.23(17) . . . . ?
O22 P2 O29 Co3 100.9(2) . . . 3_666 ?
O22 P2 O19 Mo5 40.3(3) . . . . ?
O22 P2 C18 C19 -45.8(3) . . . . ?
O22 P2 C18 C23 74.6(3) . . . . ?
O22 P2 C18 C26 -166.0(3) . . . . ?
O26 Mo5 O18 Mo3 82.34(16) . . . . ?
O26 Mo5 O21 Co2 13.5(5) . . . . ?
O26 P3 O14 Mo2 133.7(2) . . . . ?
O26 P3 O16 Mo3 9.6(3) . . . . ?
O26 P3 O16 Mo4 -129.9(2) . . . . ?
O26 P3 C28 C29 57.3(3) . . . . ?
O26 P3 C28 C36 178.3(3) . . . . ?
O26 P3 C28 C37 -61.3(3) . . . . ?
O28 Mo1 O6 Co3 -119.5(3) . . . . ?
O28 Mo1 O7 Co3 -60.2(7) . . . 3_666 ?
O28 Mo1 O8 Mo2 91.0(2) . . . . ?
O28 Mo1 O8 Mo4 -45.41(18) . . . . ?
O28 Mo5 O18 Mo3 4.69(14) . . . . ?
O28 Mo5 O21 Co2 41.6(2) . . . . ?
N2 C3 C4 C5 0.0(9) . . . . ?
C3 N2 C7 C6 0.6(7) . . . . ?
C3 C4 C5 C6 0.5(10) . . . . ?
C4 C5 C6 C7 -0.4(9) . . . . ?
C5 C6 C7 N2 -0.1(9) . . . . ?
C7 N2 C3 C4 -0.5(8) . . . . ?
C8 P1 O2 Co1 108.4(2) . . . . ?
C8 P1 O2 Co2 -79.3(2) . . . . ?
C8 P1 O3 Mo2 -85.6(3) . . . 3_666 ?
C8 P1 O4 Co3 -141.3(2) . . . . ?
C8 C9 C10 C11 -59.4(5) . . . . ?
C8 C9 C10 C16 60.5(5) . . . . ?
C9 C8 C13 C12 -58.7(5) . . . . ?
C9 C8 C17 C15 59.8(5) . . . . ?
C9 C10 C11 C12 60.3(5) . . . . ?
C9 C10 C16 C15 -61.1(5) . . . . ?
C10 C11 C12 C13 -60.4(5) . . . . ?
C10 C11 C12 C14 59.7(5) . . . . ?
C11 C10 C16 C15 58.8(5) . . . . ?
C11 C12 C13 C8 60.0(5) . . . . ?
C11 C12 C14 C15 -59.8(5) . . . . ?
C12 C14 C15 C16 59.3(5) . . . . ?
C12 C14 C15 C17 -60.0(5) . . . . ?
C13 C8 C9 C10 58.7(4) . . . . ?
C13 C8 C17 C15 -58.7(5) . . . . ?
C13 C12 C14 C15 60.6(5) . . . . ?
C14 C12 C13 C8 -60.5(5) . . . . ?
C14 C15 C16 C10 -59.1(5) . . . . ?
C14 C15 C17 C8 59.4(5) . . . . ?
C16 C10 C11 C12 -59.2(5) . . . . ?
C16 C15 C17 C8 -60.7(5) . . . . ?
C17 C8 C9 C10 -59.5(4) . . . . ?
C17 C8 C13 C12 59.2(5) . . . . ?
C17 C15 C16 C10 60.9(5) . . . . ?
C18 P2 O29 Co3 -138.9(2) . . . 3_666 ?
C18 P2 O19 Mo5 -78.8(3) . . . . ?
C18 P2 O22 Co1 -83.9(3) . . . . ?
C18 P2 O22 Co2 104.7(3) . . . . ?
C18 C19 C20 C21 -61.0(5) . . . . ?
C18 C19 C20 C27 60.1(5) . . . . ?
C19 C18 C23 C22 -60.0(5) . . . . ?
C19 C18 C26 C25 58.5(5) . . . . ?
C19 C20 C21 C22 61.1(5) . . . . ?
C19 C20 C27 C25 -60.4(5) . . . . ?
C20 C21 C22 C23 -61.0(5) . . . . ?
C20 C21 C22 C24 59.0(5) . . . . ?
C21 C20 C27 C25 59.9(5) . . . . ?
C21 C22 C23 C18 60.7(5) . . . . ?
C21 C22 C24 C25 -59.6(6) . . . . ?
C22 C24 C25 C26 -60.0(6) . . . . ?
C22 C24 C25 C27 59.5(5) . . . . ?
C23 C18 C19 C20 59.6(5) . . . . ?
C23 C18 C26 C25 -59.7(5) . . . . ?
C23 C22 C24 C25 59.6(5) . . . . ?
C24 C22 C23 C18 -59.1(5) . . . . ?
C24 C25 C26 C18 60.4(5) . . . . ?
C24 C25 C27 C20 -59.2(5) . . . . ?
C26 C18 C19 C20 -58.8(5) . . . . ?
C26 C18 C23 C22 58.8(5) . . . . ?
C26 C25 C27 C20 60.0(5) . . . . ?
C27 C20 C21 C22 -59.4(5) . . . . ?
C27 C25 C26 C18 -59.0(5) . . . . ?
C28 P3 O14 Mo2 -108.6(3) . . . . ?
C28 P3 O16 Mo3 -109.2(2) . . . . ?
C28 P3 O16 Mo4 111.3(2) . . . . ?
C28 P3 O26 Mo5 106.6(3) . . . . ?
C28 C29 C30 C31 -59.4(5) . . . . ?
C28 C29 C30 C35 60.8(6) . . . . ?
C29 C28 C36 C32 -58.8(5) . . . . ?
C29 C28 C37 C34 59.7(5) . . . . ?
C29 C30 C31 C32 60.2(5) . . . . ?
C29 C30 C35 C34 -60.4(6) . . . . ?
C30 C31 C32 C33 60.2(5) . . . . ?
C30 C31 C32 C36 -61.0(5) . . . . ?
C31 C30 C35 C34 59.9(5) . . . . ?
C31 C32 C33 C34 -60.5(5) . . . . ?
C31 C32 C36 C28 60.2(5) . . . . ?
C32 C33 C34 C35 60.9(5) . . . . ?
C32 C33 C34 C37 -60.1(5) . . . . ?
C33 C32 C36 C28 -60.6(6) . . . . ?
C33 C34 C35 C30 -60.3(5) . . . . ?
C33 C34 C37 C28 59.9(5) . . . . ?
C35 C30 C31 C32 -59.7(5) . . . . ?
C35 C34 C37 C28 -60.9(5) . . . . ?
C36 C28 C29 C30 58.7(5) . . . . ?
C36 C28 C37 C34 -59.6(5) . . . . ?
C36 C32 C33 C34 60.4(6) . . . . ?
C37 C28 C29 C30 -60.3(5) . . . . ?
C37 C28 C36 C32 59.7(5) . . . . ?
C37 C34 C35 C30 60.8(5) . . . . ?
N3 C38 C39 C40 177.1(6) . . . . ?
N3 C42 C43 C44 -179.4(4) . . . . ?
N3 C46 C47 C48 -177.7(4) . . . . ?
N3 C50 C51 C52 -175.9(4) . . . . ?
C38 N3 C42 C43 60.8(5) . . . . ?
C38 N3 C46 C47 -55.7(6) . . . . ?
C38 N3 C50 C51 -178.9(4) . . . . ?
C38 C39 C40 C41 73.2(10) . . . . ?
C42 N3 C38 C39 60.7(6) . . . . ?
C42 N3 C46 C47 -177.9(4) . . . . ?
C42 N3 C50 C51 -57.3(5) . . . . ?
C42 C43 C44 C45 -175.5(4) . . . . ?
C46 N3 C38 C39 -58.3(6) . . . . ?
C46 N3 C42 C43 -177.4(4) . . . . ?
C46 N3 C50 C51 60.2(5) . . . . ?
C46 C47 C48 C49 -174.5(4) . . . . ?
C50 N3 C38 C39 -178.6(5) . . . . ?
C50 N3 C42 C43 -57.4(5) . . . . ?
C50 N3 C46 C47 62.1(5) . . . . ?
C50 C51 C52 C53 -176.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
