#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:43:28 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/88/7048874.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7048874
loop_
_publ_author_name
'Healy, Colm'
'Steuber, Friedrich W.'
'Wix, Paul'
'Macreadie, Lauren K.'
'Kathalikkattil, Amal Cherian'
'Schmitt, Wolfgang'
_publ_section_title
;
 Assembly, disassembly and reassembly: a "top-down" synthetic
 strategy towards hybrid, mixed-metal {Mo₁₀Co₆} POM
 clusters.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3018
_journal_page_last               3027
_journal_paper_doi               10.1039/c9dt00075e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'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 N7.5 O58 P6'
_chemical_formula_weight         3773.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.587(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.6966(7)
_cell_length_b                   19.5580(9)
_cell_length_c                   23.4785(10)
_cell_measurement_reflns_used    9570
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.46
_cell_volume                     7144.7(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_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_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_standards_number         0
_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_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.754
_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
_refine_diff_density_max         2.031
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.145
_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_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0514
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14960
_reflns_number_total             20165
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00075e2.cif
_cod_data_source_block           fs045
_cod_depositor_comments
'Adding full bibliography for 7048870--7048879.cif.'
_cod_original_formula_sum        'C89 H171.69 Co6 Mo10 N7.50 O58 P6'
_cod_database_code               7048874
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.758
_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)
;
_olex2_submission_original_sample_id PhenAc
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
