#------------------------------------------------------------------------------
#$Date: 2019-01-11 06:01:05 +0200 (Fri, 11 Jan 2019) $
#$Revision: 213001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/21/7232149.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_7232149
loop_
_publ_author_name
'Wang, Si-Yuan'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Molybdenum imidazole citrate and bipyridine homocitrate in different
 oxidation states -- balance between coordinated α-hydroxy and α-alkoxy
 groups
;
_journal_issue                   1
_journal_name_full               'RSC Advances'
_journal_page_first              519
_journal_paper_doi               10.1039/C8RA09134J
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety
'C21 H24 K2 Mo5 N6 O25, 3(C3 H4 N2), 1.5(H4 O2)'
_chemical_formula_sum            'C30 H42 K2 Mo5 N12 O28'
_chemical_formula_weight         1576.62
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-16 deposited with the CCDC.
2018-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                100.570(4)
_cell_angle_beta                 94.254(3)
_cell_angle_gamma                101.331(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7975(3)
_cell_length_b                   13.8912(7)
_cell_length_c                   18.5268(8)
_cell_measurement_reflns_used    7524
_cell_measurement_temperature    173
_cell_measurement_theta_max      62.0726
_cell_measurement_theta_min      3.3107
_cell_volume                     2414.44(18)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 16.1903
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    7.00   56.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       32.3066  -57.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
  2 omega   21.00   60.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -112.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega   25.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -112.0000  -60.0000 66

#__ type_ start__ end____ width___ exp.time_
  4 omega   76.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  5 omega   50.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -112.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  6 omega   51.00   98.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega   43.00   72.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       32.3066  -99.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00  103.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -50.0000  -60.0000 65

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00   61.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   23.00  113.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega   73.00  102.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -92.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   31.00  167.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000    0.0000   90.0000 136

#__ type_ start__ end____ width___ exp.time_
 13 omega  124.00  151.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   64.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 14 omega  117.00  144.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   50.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   81.00  164.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   50.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
 16 omega   75.00  110.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   50.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 17 omega   68.00  101.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000   64.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
 18 omega   23.00  120.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -38.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
 19 omega   25.00   52.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000 -112.0000   60.0000 27

#__ type_ start__ end____ width___ exp.time_
 20 omega   24.00  104.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       94.5000  -64.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
 21 omega  -16.00   35.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       32.3066  -99.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 22 omega  -94.00  -66.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066 -178.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
 23 omega -105.00  -63.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066 -178.0000  -30.0000 42

#__ type_ start__ end____ width___ exp.time_
 24 omega  -36.00  106.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -       32.3066    0.0000  150.0000 142

#__ type_ start__ end____ width___ exp.time_
 25 omega  -92.00  -61.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066 -178.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
 26 omega -104.00   -5.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066  -77.0000    0.0000 99

#__ type_ start__ end____ width___ exp.time_
 27 omega -113.00  -63.00   1.0000    4.5000
omega____ theta____ kappa____ phi______ frames
    -      -32.3066  178.0000 -180.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13938
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        62.162
_diffrn_reflns_theta_max         62.162
_diffrn_reflns_theta_min         3.313
_exptl_absorpt_coefficient_mu    12.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_description       needle
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.989
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0465
_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)+(0.0711P)²+15.2223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7068
_reflns_number_total             7516
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ra09134j2.cif
_cod_data_source_block           exp_16411
_cod_database_code               7232149
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups, All
  O(H,H,H) groups, All O(H,H,H,H,H,H) groups
2. Restrained distances
 N11-C28
 1.38 with sigma of 0.01
 N12-C28
 1.32 with sigma of 0.01
 N11-C30 = N12-C29
 1.36 with sigma of 0.01
 C29-C30
 1.35 with sigma of 0.01
 C28-C30
 2.2 with sigma of 0.01
 N7-N9
 3.1 with sigma of 0.01
 O1-H1 = O11-H11 = H1WA-O1W = H1WB-O1W = H3WA-O3W = H3WB-O3W = H2WA-O2W = H2WB-
 O2W
 0.85 with sigma of 0.01
 H1WA-H1WB = H3WA-H3WB = H2WA-H2WB
 1.39 with sigma of 0.01
 N10-H10
 0.88 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O1W) \\sim Ueq, Uanis(O3W) \\sim Ueq, Uanis(O2W) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(O4WA) \\sim Ueq, Uanis(O4WB) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(O4WB)=Sof(H4WC)=Sof(H4WD)=1-FVAR(1)
 Sof(O4WA)=Sof(H4WA)=Sof(H4WB)=FVAR(1)
5.a Riding coordinates:
 O3W(H1WA,H1WB,H3WA,H3WB,H2WA,H2WB), O4WA(H4WA,H4WB), O4WB(H10), O4WB(H4WC,H4WD)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C9(H9A,H9B), C11(H11A,H11B)
5.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N6(H6), N8(H8), C16(H16), C23(H23), C19(H19), C24(H24), C21(H21),
 C13(H13), C14(H14), C15(H15), C22(H22), C20(H20), C18(H18), C17(H17), C27(H27),
  N2(H2), C25(H25), C26(H26)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.40632(5) 0.66073(4) 0.79641(3) 0.01737(14) Uani 1 1 d . . . . .
Mo3 Mo 0.27579(5) 0.74544(4) 0.71494(3) 0.01839(14) Uani 1 1 d . . . . .
Mo2 Mo 0.14885(5) 0.59538(4) 0.75976(3) 0.01832(14) Uani 1 1 d . . . . .
Mo5 Mo 0.66388(5) 0.78601(4) 0.70271(3) 0.02145(15) Uani 1 1 d . . . . .
Mo4 Mo 0.33673(5) 0.40860(4) 0.82132(3) 0.02100(15) Uani 1 1 d . . . . .
K2 K 0.47109(16) 0.50644(11) 0.34841(8) 0.0292(3) Uani 1 1 d . . . . .
K1 K 0.88299(17) 0.63856(14) 0.57258(10) 0.0414(4) Uani 1 1 d . . . . .
O21 O 0.3040(4) 0.6013(3) 0.6927(2) 0.0205(9) Uani 1 1 d . . . . .
O11 O 0.4509(5) 0.7847(3) 0.6553(2) 0.0220(9) Uani 1 1 d D . . . .
O16 O 0.1670(5) 0.7209(3) 0.6113(2) 0.0235(9) Uani 1 1 d . . . . .
O4 O 0.3643(5) 0.3433(3) 0.7033(2) 0.0244(10) Uani 1 1 d . . . . .
O1 O 0.1583(5) 0.4417(3) 0.7599(3) 0.0228(9) Uani 1 1 d D . . . .
O6 O 0.0082(5) 0.5272(3) 0.6663(3) 0.0254(10) Uani 1 1 d . . . . .
O2 O 0.1792(5) 0.2767(3) 0.7969(3) 0.0282(10) Uani 1 1 d . . . . .
O9 O 0.2794(5) 0.4490(4) 0.9040(3) 0.0286(10) Uani 1 1 d . . . . .
O22 O 0.2530(4) 0.6328(3) 0.8558(2) 0.0210(9) Uani 1 1 d . . . . .
O10 O 0.4475(4) 0.5223(3) 0.8028(2) 0.0213(9) Uani 1 1 d . . . . .
O24 O 0.3952(4) 0.7998(3) 0.8052(2) 0.0209(9) Uani 1 1 d . . . . .
O20 O 0.5875(5) 0.6862(3) 0.7500(2) 0.0231(9) Uani 1 1 d . . . . .
O18 O 0.8357(5) 0.7748(4) 0.7037(3) 0.0299(10) Uani 1 1 d . . . . .
O12 O 0.6858(5) 0.8664(4) 0.6173(3) 0.0275(10) Uani 1 1 d . . . . .
O7 O -0.2130(5) 0.4511(4) 0.6279(3) 0.0365(12) Uani 1 1 d . . . . .
O13 O 0.5911(5) 0.9009(4) 0.5155(3) 0.0323(11) Uani 1 1 d . . . . .
O14 O 0.6282(5) 0.6614(3) 0.6023(2) 0.0273(10) Uani 1 1 d . . . . .
O19 O 0.6715(5) 0.8927(4) 0.7680(3) 0.0290(10) Uani 1 1 d . . . . .
O23 O 0.1038(5) 0.7230(3) 0.7585(2) 0.0230(9) Uani 1 1 d . . . . .
N5 N 0.2502(6) 0.9013(4) 0.7265(3) 0.0249(12) Uani 1 1 d . . . . .
O3 O -0.0002(5) 0.1830(4) 0.7195(3) 0.0346(12) Uani 1 1 d . . . . .
O8 O 0.4569(5) 0.3414(3) 0.8463(3) 0.0278(10) Uani 1 1 d . . . . .
N1 N 0.5394(6) 0.7080(4) 0.9027(3) 0.0249(12) Uani 1 1 d . . . . .
O15 O 0.6005(6) 0.5939(5) 0.4834(3) 0.0456(14) Uani 1 1 d . . . . .
O5 O 0.3004(6) 0.2328(5) 0.5988(3) 0.0453(14) Uani 1 1 d . . . . .
N3 N -0.0354(6) 0.5665(4) 0.8199(3) 0.0257(12) Uani 1 1 d . . . . .
N7 N 0.6718(6) 0.1644(5) 0.7410(3) 0.0340(14) Uani 1 1 d D . . . .
O17 O 0.0822(6) 0.7642(6) 0.5116(4) 0.0580(19) Uani 1 1 d . . . . .
N4 N -0.2540(6) 0.5468(5) 0.8418(4) 0.0376(15) Uani 1 1 d . . . . .
H4 H -0.3421 0.5524 0.8403 0.045 Uiso 1 1 calc R . . . .
N6 N 0.1574(7) 1.0340(4) 0.7396(4) 0.0352(14) Uani 1 1 d . . . . .
H6 H 0.0945 1.0713 0.7391 0.042 Uiso 1 1 calc R . . . .
N8 N 0.5347(6) 0.1793(5) 0.6538(3) 0.0322(13) Uani 1 1 d . . . . .
H8 H 0.4742 0.2016 0.6272 0.039 Uiso 1 1 calc R . . . .
C1 C 0.0762(7) 0.3564(5) 0.7088(4) 0.0246(14) Uani 1 1 d . . . . .
C7 C 0.4428(7) 0.7915(5) 0.5792(4) 0.0251(14) Uani 1 1 d . . . . .
C6 C -0.0984(7) 0.4516(5) 0.6594(4) 0.0281(15) Uani 1 1 d . . . . .
C2 C 0.0800(7) 0.2633(5) 0.7438(4) 0.0258(15) Uani 1 1 d . . . . .
C16 C -0.1567(7) 0.5915(5) 0.8050(4) 0.0265(14) Uani 1 1 d . . . . .
H16 H -0.1721 0.6351 0.7728 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5907(8) 0.0983(6) 0.6295(4) 0.0307(15) Uani 1 1 d . . . . .
H23 H 0.5710 0.0557 0.5819 0.037 Uiso 1 1 calc R . . . .
C8 C 0.5804(7) 0.8588(5) 0.5683(4) 0.0257(14) Uani 1 1 d . . . . .
C19 C 0.1328(8) 0.9337(5) 0.7177(4) 0.0335(16) Uani 1 1 d . . . . .
H19 H 0.0438 0.8919 0.6987 0.040 Uiso 1 1 calc R . . . .
N10 N 0.8173(8) 0.2944(6) 1.0027(4) 0.0483(18) Uani 1 1 d D . . . .
C4 C 0.2784(7) 0.3017(5) 0.6460(4) 0.0274(15) Uani 1 1 d . . . . .
C3 C 0.1426(7) 0.3386(5) 0.6368(4) 0.0264(14) Uani 1 1 d . . . . .
H3A H 0.0751 0.2885 0.5992 0.032 Uiso 1 1 calc R . . . .
H3B H 0.1622 0.4020 0.6184 0.032 Uiso 1 1 calc R . . . .
N9 N 0.8087(9) 0.2206(6) 0.8923(4) 0.0535(19) Uani 1 1 d D . . . .
C5 C -0.0759(7) 0.3647(5) 0.6936(4) 0.0288(15) Uani 1 1 d . . . . .
H5A H -0.1277 0.3019 0.6604 0.035 Uiso 1 1 calc R . . . .
H5B H -0.1176 0.3698 0.7408 0.035 Uiso 1 1 calc R . . . .
C12 C 0.1796(7) 0.7707(6) 0.5584(4) 0.0312(16) Uani 1 1 d . . . . .
C24 C 0.6794(8) 0.0905(5) 0.6863(4) 0.0326(16) Uani 1 1 d . . . . .
H24 H 0.7356 0.0420 0.6870 0.039 Uiso 1 1 calc R . . . .
C9 C 0.4338(7) 0.6877(5) 0.5284(4) 0.0269(14) Uani 1 1 d . . . . .
H9A H 0.3523 0.6397 0.5389 0.032 Uiso 1 1 calc R . . . .
H9B H 0.4167 0.6940 0.4763 0.032 Uiso 1 1 calc R . . . .
C10 C 0.5625(8) 0.6452(5) 0.5373(4) 0.0281(15) Uani 1 1 d . . . . .
C21 C 0.3543(7) 0.9860(5) 0.7545(4) 0.0316(16) Uani 1 1 d . . . . .
H21 H 0.4506 0.9866 0.7660 0.038 Uiso 1 1 calc R . . . .
C13 C 0.6595(9) 0.7815(6) 0.9225(4) 0.0402(18) Uani 1 1 d . . . . .
H13 H 0.6991 0.8258 0.8924 0.048 Uiso 1 1 calc R . . . .
C11 C 0.3207(7) 0.8375(5) 0.5578(4) 0.0281(15) Uani 1 1 d . . . . .
H11A H 0.3273 0.9020 0.5925 0.034 Uiso 1 1 calc R . . . .
H11B H 0.3282 0.8519 0.5077 0.034 Uiso 1 1 calc R . . . .
C14 C 0.6222(11) 0.7070(7) 1.0143(5) 0.054(2) Uani 1 1 d . U . . .
H14 H 0.6290 0.6905 1.0618 0.065 Uiso 1 1 calc R . . . .
C15 C 0.5242(10) 0.6629(6) 0.9588(4) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.4524 0.6061 0.9595 0.053 Uiso 1 1 calc R . . . .
C22 C 0.5850(7) 0.2187(6) 0.7228(4) 0.0322(16) Uani 1 1 d . . . . .
H22 H 0.5630 0.2752 0.7532 0.039 Uiso 1 1 calc R . . . .
C20 C 0.2969(8) 1.0676(5) 0.7627(4) 0.0347(17) Uani 1 1 d . . . . .
H20 H 0.3445 1.1352 0.7810 0.042 Uiso 1 1 calc R . . . .
C18 C -0.0572(8) 0.5042(6) 0.8700(4) 0.0333(16) Uani 1 1 d . . . . .
H18 H 0.0117 0.4757 0.8921 0.040 Uiso 1 1 calc R . . . .
C17 C -0.1922(8) 0.4907(7) 0.8823(5) 0.0424(19) Uani 1 1 d . . . . .
H17 H -0.2366 0.4498 0.9133 0.051 Uiso 1 1 calc R . . . .
C27 C 0.9383(9) 0.2455(8) 0.9151(5) 0.050(2) Uani 1 1 d . . . . .
H27 H 1.0133 0.2330 0.8875 0.060 Uiso 1 1 calc R . . . .
N2 N 0.7116(12) 0.7802(9) 0.9912(6) 0.091(3) Uani 1 1 d . . . . .
H2 H 0.7886 0.8192 1.0164 0.109 Uiso 1 1 calc R . . . .
C25 C 0.7332(10) 0.2500(7) 0.9426(5) 0.051(2) Uani 1 1 d . . . . .
H25 H 0.6341 0.2410 0.9370 0.061 Uiso 1 1 calc R . . . .
C26 C 0.9486(11) 0.2936(11) 0.9868(5) 0.074(4) Uani 1 1 d . . . . .
H26 H 1.0324 0.3213 1.0193 0.089 Uiso 1 1 calc R . . . .
O1W O 0.9224(14) 0.4723(12) 0.4891(7) 0.165(6) Uani 1 1 d D U . . .
H1 H 0.20(2) 0.492(10) 0.744(11) 0.199 Uiso 1 1 d DR . . . .
H11 H 0.398(18) 0.727(7) 0.647(12) 0.199 Uiso 1 1 d DR . . . .
O2W O 0.9394(14) 0.9355(8) 0.4566(5) 0.146(5) Uani 1 1 d D U . . .
O3W O 0.1151(12) 1.0252(10) 0.4863(6) 0.153(6) Uani 1 1 d D U . . .
H1WA H 0.9462 0.4870 0.4523 0.184 Uiso 1 1 d DR . . . .
H1WB H 0.8619 0.4903 0.5118 0.184 Uiso 1 1 d DR . . . .
H3WA H 0.1792 1.0363 0.4583 0.184 Uiso 1 1 d DR . . . .
H3WB H 0.0697 0.9656 0.4643 0.184 Uiso 1 1 d DR . . . .
H2WA H 0.8646 0.8969 0.4713 0.184 Uiso 1 1 d DR . . . .
H2WB H 0.9011 0.9175 0.4073 0.184 Uiso 1 1 d DR . . . .
C29 C 0.1258(17) 0.9378(12) 0.9589(7) 0.112(5) Uiso 1 1 d D . . . .
N11 N -0.0543(19) 0.9662(13) 0.8803(9) 0.166(7) Uiso 1 1 d D . . . .
C30 C 0.0248(17) 0.9934(12) 0.9515(8) 0.114(5) Uiso 1 1 d D . . . .
N12 N 0.1042(10) 0.8712(7) 0.8912(5) 0.071(2) Uiso 1 1 d D . . . .
C28 C -0.0056(13) 0.8779(10) 0.8515(7) 0.091(4) Uiso 1 1 d D . . . .
O4WA O 0.3995(18) 0.9841(10) 1.0123(8) 0.062(6) Uani 0.452(19) 1 d . U P A 1
H4WA H 0.3748 0.9899 1.0568 0.074 Uiso 0.452(19) 1 d R . P A 1
H4WB H 0.3252 0.9627 0.9803 0.074 Uiso 0.452(19) 1 d R . P A 1
O4WB O 0.4885(18) 0.9715(10) 0.9406(5) 0.084(6) Uani 0.548(19) 1 d . U P A 2
H10 H 0.8131 0.3221 1.0480 0.101 Uiso 1 1 d DR . . A 2
H4WC H 0.4893 1.0177 0.9598 0.101 Uiso 0.548(19) 1 d R . P A 2
H4WD H 0.4687 0.9523 0.9773 0.101 Uiso 0.548(19) 1 d R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
Mo3 Mo1 Mo2 60.470(19) . .
Mo3 Mo1 K2 97.95(3) . 2_666
Mo2 Mo1 K2 97.64(3) . 2_666
O21 Mo1 Mo3 52.34(12) . .
O21 Mo1 Mo2 51.87(12) . .
O21 Mo1 K2 54.34(12) . 2_666
O21 Mo1 O10 89.34(17) . .
O21 Mo1 N1 170.60(19) . .
O22 Mo1 Mo3 94.17(12) . .
O22 Mo1 Mo2 48.96(12) . .
O22 Mo1 K2 130.01(13) . 2_666
O22 Mo1 O21 100.25(18) . .
O22 Mo1 O10 88.43(17) . .
O22 Mo1 O20 169.84(17) . .
O22 Mo1 N1 85.08(19) . .
O10 Mo1 Mo3 141.47(12) . .
O10 Mo1 Mo2 94.57(12) . .
O10 Mo1 K2 53.85(12) . 2_666
O10 Mo1 N1 83.03(19) . .
O24 Mo1 Mo3 48.90(13) . .
O24 Mo1 Mo2 94.25(13) . .
O24 Mo1 K2 130.41(13) . 2_666
O24 Mo1 O21 100.71(17) . .
O24 Mo1 O22 92.97(18) . .
O24 Mo1 O10 169.42(18) . .
O24 Mo1 O20 90.73(18) . .
O24 Mo1 N1 86.6(2) . .
O20 Mo1 Mo3 95.40(12) . .
O20 Mo1 Mo2 140.13(13) . .
O20 Mo1 K2 51.73(13) . 2_666
O20 Mo1 O21 88.33(17) . .
O20 Mo1 O10 86.23(17) . .
O20 Mo1 N1 85.70(19) . .
N1 Mo1 Mo3 135.50(15) . .
N1 Mo1 Mo2 134.04(15) . .
N1 Mo1 K2 116.35(14) . 2_666
Mo1 Mo3 Mo2 59.817(19) . .
Mo1 Mo3 H11 89(7) . .
Mo2 Mo3 H11 119(3) . .
O21 Mo3 Mo1 52.31(11) . .
O21 Mo3 Mo2 51.58(12) . .
O21 Mo3 O11 87.46(17) . .
O21 Mo3 O16 89.27(17) . .
O21 Mo3 N5 173.78(19) . .
O21 Mo3 H11 67(4) . .
O11 Mo3 Mo1 93.55(11) . .
O11 Mo3 Mo2 138.78(12) . .
O11 Mo3 N5 87.82(19) . .
O11 Mo3 H11 23.0(13) . .
O16 Mo3 Mo1 141.55(13) . .
O16 Mo3 Mo2 99.67(13) . .
O16 Mo3 O11 81.96(17) . .
O16 Mo3 N5 86.06(19) . .
O16 Mo3 H11 72(6) . .
O24 Mo3 Mo1 49.83(13) . .
O24 Mo3 Mo2 94.40(13) . .
O24 Mo3 O21 101.59(17) . .
O24 Mo3 O11 89.17(18) . .
O24 Mo3 O16 165.70(18) . .
O24 Mo3 O23 96.50(19) . .
O24 Mo3 N5 82.39(19) . .
O24 Mo3 H11 104(6) . .
O23 Mo3 Mo1 96.12(13) . .
O23 Mo3 Mo2 48.81(13) . .
O23 Mo3 O21 99.04(18) . .
O23 Mo3 O11 170.30(17) . .
O23 Mo3 O16 90.88(18) . .
O23 Mo3 N5 85.16(19) . .
O23 Mo3 H11 158(3) . .
N5 Mo3 Mo1 132.12(15) . .
N5 Mo3 Mo2 133.37(15) . .
N5 Mo3 H11 107(4) . .
Mo1 Mo2 Mo3 59.713(18) . .
Mo1 Mo2 H1 81(6) . .
Mo3 Mo2 H1 120(4) . .
O21 Mo2 Mo1 52.37(12) . .
O21 Mo2 Mo3 52.10(12) . .
O21 Mo2 O1 88.44(17) . .
O21 Mo2 O6 87.78(17) . .
O21 Mo2 N3 170.8(2) . .
O21 Mo2 H1 69(4) . .
O1 Mo2 Mo1 94.27(12) . .
O1 Mo2 Mo3 140.23(12) . .
O1 Mo2 N3 85.49(19) . .
O1 Mo2 H1 20(4) . .
O6 Mo2 Mo1 140.12(13) . .
O6 Mo2 Mo3 99.45(13) . .
O6 Mo2 O1 81.49(17) . .
O6 Mo2 N3 84.5(2) . .
O6 Mo2 H1 83(8) . .
O22 Mo2 Mo1 50.13(13) . .
O22 Mo2 Mo3 94.41(13) . .
O22 Mo2 O21 101.90(18) . .
O22 Mo2 O1 88.72(17) . .
O22 Mo2 O6 166.07(18) . .
O22 Mo2 O23 96.25(19) . .
O22 Mo2 N3 84.9(2) . .
O22 Mo2 H1 91(8) . .
O23 Mo2 Mo1 96.12(14) . .
O23 Mo2 Mo3 48.92(14) . .
O23 Mo2 O21 99.66(18) . .
O23 Mo2 O1 169.38(18) . .
O23 Mo2 O6 91.90(18) . .
O23 Mo2 N3 85.6(2) . .
O23 Mo2 H1 167(5) . .
N3 Mo2 Mo1 135.01(15) . .
N3 Mo2 Mo3 134.27(14) . .
N3 Mo2 H1 105(4) . .
K1 Mo5 K2 64.12(4) . 2_666
O11 Mo5 K2 82.64(12) . 2_666
O11 Mo5 K1 115.67(12) . .
O11 Mo5 O14 77.26(17) . .
O20 Mo5 K2 43.10(14) . 2_666
O20 Mo5 K1 99.22(14) . .
O20 Mo5 O11 88.41(18) . .
O20 Mo5 O12 157.14(19) . .
O20 Mo5 O14 84.38(18) . .
O18 Mo5 K2 91.71(17) . 2_666
O18 Mo5 K1 43.67(17) . .
O18 Mo5 O11 157.6(2) . .
O18 Mo5 O20 102.2(2) . .
O18 Mo5 O12 90.9(2) . .
O18 Mo5 O14 84.2(2) . .
O12 Mo5 K2 118.93(14) . 2_666
O12 Mo5 K1 77.38(13) . .
O12 Mo5 O11 73.32(17) . .
O12 Mo5 O14 78.37(18) . .
O14 Mo5 K2 41.40(12) . 2_666
O14 Mo5 K1 41.05(12) . .
O19 Mo5 K2 145.12(16) . 2_666
O19 Mo5 K1 144.29(17) . .
O19 Mo5 O11 93.1(2) . .
O19 Mo5 O20 102.4(2) . .
O19 Mo5 O18 103.5(2) . .
O19 Mo5 O12 92.4(2) . .
O19 Mo5 O14 168.17(19) . .
O4 Mo4 K2 40.76(12) . 2_666
O1 Mo4 K2 81.34(12) . 2_666
O1 Mo4 O4 78.39(16) . .
O2 Mo4 K2 117.19(14) . 2_666
O2 Mo4 O4 77.84(18) . .
O2 Mo4 O1 72.95(17) . .
O9 Mo4 K2 145.24(16) . 2_666
O9 Mo4 O4 168.0(2) . .
O9 Mo4 O1 91.8(2) . .
O9 Mo4 O2 92.7(2) . .
O9 Mo4 O10 103.6(2) . .
O9 Mo4 O8 101.9(2) . .
O10 Mo4 K2 42.63(14) . 2_666
O10 Mo4 O4 83.39(18) . .
O10 Mo4 O1 89.04(18) . .
O10 Mo4 O2 156.15(19) . .
O8 Mo4 K2 95.74(16) . 2_666
O8 Mo4 O4 85.64(19) . .
O8 Mo4 O1 158.7(2) . .
O8 Mo4 O2 90.1(2) . .
O8 Mo4 O10 103.1(2) . .
Mo1 K2 Mo5 55.32(2) 2_666 2_666
Mo1 K2 Mo4 54.95(2) 2_666 2_666
Mo5 K2 Mo4 107.71(4) 2_666 2_666
O21 K2 Mo1 34.07(8) 2_666 2_666
O21 K2 Mo5 67.25(9) 2_666 2_666
O21 K2 Mo4 66.58(9) 2_666 2_666
O21 K2 C4 81.39(15) 2_666 2_666
O21 K2 C10 80.72(15) 2_666 2_666
O4 K2 Mo1 84.67(10) 2_666 2_666
O4 K2 Mo5 139.63(10) 2_666 2_666
O4 K2 Mo4 32.66(9) 2_666 2_666
O4 K2 O21 82.88(13) 2_666 2_666
O4 K2 O10 57.60(13) 2_666 2_666
O4 K2 O20 114.56(14) 2_666 2_666
O4 K2 O7 111.06(15) 2_666 2_566
O4 K2 C4 22.79(16) 2_666 2_666
O4 K2 C10 148.97(17) 2_666 2_666
O10 K2 Mo1 34.40(8) 2_666 2_666
O10 K2 Mo5 83.17(9) 2_666 2_666
O10 K2 Mo4 24.94(9) 2_666 2_666
O10 K2 O21 58.46(12) 2_666 2_666
O10 K2 C4 76.27(15) 2_666 2_666
O10 K2 C10 130.25(16) 2_666 2_666
O20 K2 Mo1 33.60(9) 2_666 2_666
O20 K2 Mo5 25.92(9) 2_666 2_666
O20 K2 Mo4 82.10(9) 2_666 2_666
O20 K2 O21 58.09(12) 2_666 2_666
O20 K2 O10 57.35(13) 2_666 2_666
O20 K2 C4 129.13(16) 2_666 2_666
O20 K2 C10 78.01(15) 2_666 2_666
O7 K2 Mo1 133.66(12) 2_566 2_666
O7 K2 Mo5 95.51(11) 2_566 2_666
O7 K2 Mo4 119.64(12) 2_566 2_666
O7 K2 O21 162.61(15) 2_566 2_666
O7 K2 O10 119.41(15) 2_566 2_666
O7 K2 O20 105.38(15) 2_566 2_666
O7 K2 C4 115.54(17) 2_566 2_666
O7 K2 C10 90.91(17) 2_566 2_666
O14 K2 Mo1 84.94(10) 2_666 2_666
O14 K2 Mo5 33.59(10) 2_666 2_666
O14 K2 Mo4 139.77(11) 2_666 2_666
O14 K2 O21 82.14(13) 2_666 2_666
O14 K2 O4 164.59(15) 2_666 2_666
O14 K2 O10 116.22(14) 2_666 2_666
O14 K2 O20 59.45(13) 2_666 2_666
O14 K2 O7 84.34(15) 2_666 2_566
O14 K2 C4 148.82(16) 2_666 2_666
O14 K2 C10 22.61(16) 2_666 2_666
O15 K2 Mo1 128.12(13) . 2_666
O15 K2 Mo5 119.95(14) . 2_666
O15 K2 Mo4 115.78(15) . 2_666
O15 K2 O21 94.08(15) . 2_666
O15 K2 O4 87.43(17) . 2_666
O15 K2 O10 135.77(17) . 2_666
O15 K2 O20 139.26(16) . 2_666
O15 K2 O7 96.83(18) . 2_566
O15 K2 O14 90.06(17) . 2_666
O15 K2 C4 64.99(19) . 2_666
O15 K2 C10 67.77(19) . 2_666
C4 K2 Mo1 95.80(13) 2_666 2_666
C4 K2 Mo5 148.29(13) 2_666 2_666
C4 K2 Mo4 52.23(12) 2_666 2_666
C4 K2 C10 127.65(18) 2_666 2_666
C10 K2 Mo1 95.96(13) 2_666 2_666
C10 K2 Mo5 53.49(12) 2_666 2_666
C10 K2 Mo4 147.17(13) 2_666 2_666
O16 K1 O6 68.98(13) 1_655 1_655
O16 K1 O18 86.82(14) 1_655 .
O16 K1 O7 113.19(14) 1_655 1_655
O16 K1 O15 157.47(16) 1_655 .
O16 K1 O17 46.44(14) 1_655 1_655
O16 K1 C6 91.67(15) 1_655 1_655
O16 K1 C12 24.03(15) 1_655 1_655
O16 K1 C10 155.09(17) 1_655 .
O16 K1 O1W 62.1(3) 1_655 2_766
O16 K1 H1WA 90.7 1_655 .
O16 K1 H1WB 107.9 1_655 .
O6 K1 O18 89.66(14) 1_655 .
O6 K1 O7 44.39(13) 1_655 1_655
O6 K1 O15 131.59(17) 1_655 .
O6 K1 C6 22.96(15) 1_655 1_655
O6 K1 C12 91.86(16) 1_655 1_655
O6 K1 C10 129.65(16) 1_655 .
O6 K1 H1WA 83.2 1_655 .
O6 K1 H1WB 72.1 1_655 .
O18 K1 O7 95.81(15) . 1_655
O18 K1 O15 100.77(15) . .
O18 K1 C6 94.56(16) . 1_655
O18 K1 C12 94.23(18) . 1_655
O18 K1 C10 77.91(16) . .
O18 K1 H1WA 172.9 . .
O18 K1 H1WB 149.6 . .
O7 K1 O15 87.34(16) 1_655 .
O7 K1 C6 21.53(16) 1_655 1_655
O7 K1 C12 134.81(17) 1_655 1_655
O7 K1 C10 88.10(16) 1_655 .
O7 K1 H1WA 79.1 1_655 .
O7 K1 H1WB 54.1 1_655 .
O14 K1 O16 143.45(16) . 1_655
O14 K1 O6 113.86(15) . 1_655
O14 K1 O18 57.41(14) . .
O14 K1 O7 80.57(15) . 1_655
O14 K1 O15 45.23(15) . .
O14 K1 O17 128.15(19) . 1_655
O14 K1 C6 97.92(16) . 1_655
O14 K1 C12 139.60(18) . 1_655
O14 K1 C10 23.22(16) . .
O14 K1 O1W 153.8(3) . 2_766
O14 K1 H1WA 125.7 . .
O14 K1 H1WB 107.3 . .
O15 K1 C6 108.64(18) . 1_655
O15 K1 C12 133.46(18) . 1_655
O15 K1 C10 22.91(17) . .
O15 K1 H1WA 84.0 . .
O15 K1 H1WB 75.9 . .
O17 K1 O6 112.69(16) 1_655 1_655
O17 K1 O18 101.9(2) 1_655 .
O17 K1 O7 151.21(19) 1_655 1_655
O17 K1 O15 111.03(17) 1_655 .
O17 K1 C6 132.88(19) 1_655 1_655
O17 K1 C12 22.43(17) 1_655 1_655
O17 K1 C10 117.58(18) 1_655 .
O17 K1 O1W 70.8(3) 1_655 2_766
O17 K1 H1WA 81.0 1_655 .
O17 K1 H1WB 107.5 1_655 .
C6 K1 H1WA 78.9 1_655 .
C6 K1 H1WB 59.5 1_655 .
C12 K1 C6 113.77(18) 1_655 1_655
C12 K1 C10 137.09(18) 1_655 .
C12 K1 H1WA 86.1 1_655 .
C12 K1 H1WB 110.1 1_655 .
C10 K1 C6 108.91(18) . 1_655
C10 K1 H1WA 106.6 . .
C10 K1 H1WB 94.9 . .
O1W K1 O16 94.5(3) . 1_655
O1W K1 O6 71.5(3) . 1_655
O1W K1 O6 63.2(3) 2_766 1_655
O1W K1 O18 143.8(3) 2_766 .
O1W K1 O18 159.1(3) . .
O1W K1 O7 81.5(3) 2_766 1_655
O1W K1 O7 64.5(3) . 1_655
O1W K1 O14 121.5(3) . .
O1W K1 O15 115.1(3) 2_766 .
O1W K1 O15 86.0(3) . .
O1W K1 O17 93.9(3) . 1_655
O1W K1 C6 64.5(3) . 1_655
O1W K1 C6 70.1(3) 2_766 1_655
O1W K1 C12 65.2(3) 2_766 1_655
O1W K1 C12 95.3(3) . 1_655
O1W K1 C10 137.6(3) 2_766 .
O1W K1 C10 106.8(3) . .
O1W K1 O1W 32.4(6) . 2_766
O1W K1 H1WA 31.0 2_766 .
O1W K1 H1WA 14.8 . .
O1W K1 H1WB 14.8 . .
O1W K1 H1WB 46.5 2_766 .
H1WA K1 H1WB 26.6 . .
Mo1 O21 Mo3 75.35(15) . .
Mo1 O21 K2 91.59(14) . 2_666
Mo3 O21 K2 138.64(19) . 2_666
Mo2 O21 Mo1 75.76(15) . .
Mo2 O21 Mo3 76.32(15) . .
Mo2 O21 K2 138.93(19) . 2_666
Mo3 O11 Mo5 120.10(19) . .
Mo3 O11 H11 57(10) . .
Mo5 O11 H11 113(10) . .
C7 O11 Mo3 125.6(4) . .
C7 O11 Mo5 113.1(4) . .
C7 O11 H11 94(10) . .
Mo3 O16 K1 126.46(19) . 1_455
C12 O16 Mo3 131.9(4) . .
C12 O16 K1 95.3(4) . 1_455
Mo4 O4 K2 106.58(17) . 2_666
C4 O4 Mo4 133.2(4) . .
C4 O4 K2 100.7(4) . 2_666
Mo2 O1 Mo4 119.6(2) . .
Mo2 O1 H1 40(10) . .
Mo4 O1 H1 100(10) . .
C1 O1 Mo2 125.0(4) . .
C1 O1 Mo4 113.5(4) . .
C1 O1 H1 119(10) . .
Mo2 O6 K1 123.09(19) . 1_455
C6 O6 Mo2 127.9(4) . .
C6 O6 K1 97.6(4) . 1_455
C2 O2 Mo4 120.7(4) . .
Mo2 O22 Mo1 80.91(17) . .
Mo1 O10 K2 91.75(15) . 2_666
Mo4 O10 Mo1 131.5(2) . .
Mo4 O10 K2 112.43(19) . 2_666
Mo3 O24 Mo1 81.27(17) . .
Mo1 O20 K2 94.67(16) . 2_666
Mo5 O20 Mo1 131.6(2) . .
Mo5 O20 K2 110.98(19) . 2_666
Mo5 O18 K1 112.3(2) . .
C8 O12 Mo5 120.4(4) . .
K2 O7 K1 92.99(15) 2_566 1_455
C6 O7 K2 143.0(5) . 2_566
C6 O7 K1 95.2(4) . 1_455
Mo5 O14 K2 105.01(17) . 2_666
Mo5 O14 K1 105.23(18) . .
K1 O14 K2 102.09(16) . 2_666
C10 O14 Mo5 135.0(4) . .
C10 O14 K2 103.6(4) . 2_666
C10 O14 K1 101.8(4) . .
Mo2 O23 Mo3 82.27(17) . .
C19 N5 Mo3 128.2(5) . .
C19 N5 C21 105.9(6) . .
C21 N5 Mo3 125.4(4) . .
C13 N1 Mo1 128.8(5) . .
C15 N1 Mo1 124.8(5) . .
C15 N1 C13 106.1(6) . .
K2 O15 K1 141.1(2) . .
C10 O15 K2 132.1(5) . .
C10 O15 K1 86.5(4) . .
C16 N3 Mo2 125.7(5) . .
C16 N3 C18 106.3(6) . .
C18 N3 Mo2 127.0(4) . .
C22 N7 C24 112.7(6) . .
C12 O17 K1 96.3(5) . 1_455
C16 N4 H4 126.2 . .
C16 N4 C17 107.6(6) . .
C17 N4 H4 126.2 . .
C19 N6 H6 126.1 . .
C19 N6 C20 107.9(6) . .
C20 N6 H6 126.1 . .
C23 N8 H8 125.2 . .
C22 N8 H8 125.2 . .
C22 N8 C23 109.5(6) . .
O1 C1 C2 106.9(5) . .
O1 C1 C3 110.9(5) . .
O1 C1 C5 112.5(5) . .
C3 C1 C2 106.4(5) . .
C5 C1 C2 109.1(5) . .
C5 C1 C3 110.8(6) . .
O11 C7 C8 107.1(5) . .
O11 C7 C9 111.3(5) . .
O11 C7 C11 111.4(5) . .
C8 C7 C9 106.6(5) . .
C11 C7 C8 109.3(5) . .
C11 C7 C9 111.0(6) . .
O6 C6 K1 59.4(3) . 1_455
O6 C6 C5 117.1(6) . .
O7 C6 K1 63.2(4) . 1_455
O7 C6 O6 122.2(6) . .
O7 C6 C5 120.7(6) . .
C5 C6 K1 173.2(5) . 1_455
O2 C2 C1 114.8(6) . .
O3 C2 O2 123.4(6) . .
O3 C2 C1 121.6(6) . .
N3 C16 N4 110.4(6) . .
N3 C16 H16 124.8 . .
N4 C16 H16 124.8 . .
N8 C23 H23 126.7 . .
C24 C23 N8 106.5(6) . .
C24 C23 H23 126.7 . .
O12 C8 C7 115.7(6) . .
O13 C8 O12 122.2(6) . .
O13 C8 C7 122.1(6) . .
N5 C19 N6 110.5(7) . .
N5 C19 H19 124.7 . .
N6 C19 H19 124.7 . .
C25 N10 C26 107.2(7) . .
C25 N10 H10 139.4 . .
C26 N10 H10 113.4 . .
O4 C4 K2 56.6(3) . 2_666
O4 C4 C3 117.8(6) . .
O5 C4 K2 106.9(5) . 2_666
O5 C4 O4 122.6(6) . .
O5 C4 C3 119.6(6) . .
C3 C4 K2 105.9(4) . 2_666
C1 C3 H3A 109.0 . .
C1 C3 H3B 109.0 . .
C4 C3 C1 112.7(5) . .
C4 C3 H3A 109.0 . .
C4 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
C27 N9 C25 112.0(8) . .
C1 C5 H5A 108.3 . .
C1 C5 H5B 108.3 . .
C6 C5 C1 115.9(6) . .
C6 C5 H5A 108.3 . .
C6 C5 H5B 108.3 . .
H5A C5 H5B 107.4 . .
O16 C12 K1 60.6(3) . 1_455
O16 C12 C11 116.8(6) . .
O17 C12 K1 61.2(4) . 1_455
O17 C12 O16 121.7(7) . .
O17 C12 C11 121.5(7) . .
C11 C12 K1 175.6(5) . 1_455
N7 C24 C23 105.5(6) . .
N7 C24 H24 127.3 . .
C23 C24 H24 127.3 . .
C7 C9 H9A 108.7 . .
C7 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
C10 C9 C7 114.3(6) . .
C10 C9 H9A 108.7 . .
C10 C9 H9B 108.7 . .
K1 C10 K2 80.78(17) . 2_666
O14 C10 K2 53.8(3) . 2_666
O14 C10 K1 55.0(3) . .
O14 C10 C9 117.8(6) . .
O15 C10 K2 101.7(5) . 2_666
O15 C10 K1 70.6(4) . .
O15 C10 O14 121.6(7) . .
O15 C10 C9 120.5(6) . .
C9 C10 K2 111.1(4) . 2_666
C9 C10 K1 159.5(5) . .
N5 C21 H21 125.5 . .
C20 C21 N5 109.1(6) . .
C20 C21 H21 125.5 . .
N1 C13 H13 125.7 . .
N2 C13 N1 108.6(8) . .
N2 C13 H13 125.7 . .
C7 C11 H11A 108.9 . .
C7 C11 H11B 108.9 . .
C12 C11 C7 113.2(6) . .
C12 C11 H11A 108.9 . .
C12 C11 H11B 108.9 . .
H11A C11 H11B 107.8 . .
C15 C14 H14 126.2 . .
C15 C14 N2 107.7(8) . .
N2 C14 H14 126.2 . .
N1 C15 C14 110.9(8) . .
N1 C15 H15 124.6 . .
C14 C15 H15 124.6 . .
N7 C22 N8 105.8(6) . .
N7 C22 H22 127.1 . .
N8 C22 H22 127.1 . .
N6 C20 H20 126.7 . .
C21 C20 N6 106.6(6) . .
C21 C20 H20 126.7 . .
N3 C18 H18 125.8 . .
C17 C18 N3 108.4(6) . .
C17 C18 H18 125.8 . .
N4 C17 H17 126.4 . .
C18 C17 N4 107.3(7) . .
C18 C17 H17 126.4 . .
N9 C27 H27 126.9 . .
N9 C27 C26 106.2(8) . .
C26 C27 H27 126.9 . .
C13 N2 C14 106.6(8) . .
C13 N2 H2 126.7 . .
C14 N2 H2 126.7 . .
N10 C25 H25 126.0 . .
N9 C25 N10 107.9(8) . .
N9 C25 H25 126.0 . .
N10 C26 C27 106.7(9) . .
N10 C26 H26 126.7 . .
C27 C26 H26 126.7 . .
K1 O1W K1 147.6(6) . 2_766
K1 O1W H1WA 67.2 2_766 .
K1 O1W H1WA 106.1 . .
K1 O1W H1WB 42.3 . .
K1 O1W H1WB 164.0 2_766 .
O1W O1W K1 66.4(8) 2_766 2_766
O1W O1W K1 81.2(11) 2_766 .
O1W O1W H1WA 76.1 2_766 .
O1W O1W H1WB 120.5 2_766 .
H1WA O1W H1WB 127.3 . .
O3W O2W H2WA 62.1 2_676 .
O3W O2W H2WB 128.6 2_676 .
H2WA O2W H2WB 92.3 . .
O2W O3W H3WA 144.2 2_676 .
O2W O3W H3WB 114.5 2_676 .
H3WA O3W H3WB 101.2 . .
C30 C29 N12 102.6(11) . .
C30 N11 C28 99.3(8) . .
C29 C30 N11 113.1(10) . .
C29 C30 C30 98.0(14) . 2_577
N11 C30 C30 133.5(18) . 2_577
C28 N12 C29 111.6(11) . .
N12 C28 N11 111.5(10) . .
H4WA O4WA H4WB 109.5 . .
H4WC O4WB H4WD 86.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo3 2.5010(6) .
Mo1 Mo2 2.5037(7) .
Mo1 K2 3.6500(15) 2_666
Mo1 O21 2.046(4) .
Mo1 O22 1.946(4) .
Mo1 O10 2.063(4) .
Mo1 O24 1.934(4) .
Mo1 O20 2.027(4) .
Mo1 N1 2.196(5) .
Mo3 Mo2 2.5201(7) .
Mo3 O21 2.047(4) .
Mo3 O11 2.145(4) .
Mo3 O16 2.062(4) .
Mo3 O24 1.907(4) .
Mo3 O23 1.917(4) .
Mo3 N5 2.201(6) .
Mo3 H11 1.8(2) .
Mo2 O21 2.032(4) .
Mo2 O1 2.156(4) .
Mo2 O6 2.080(5) .
Mo2 O22 1.913(4) .
Mo2 O23 1.914(4) .
Mo2 N3 2.199(6) .
Mo2 H1 1.60(19) .
Mo5 K2 3.9294(16) 2_666
Mo5 K1 3.9115(18) .
Mo5 O11 2.198(4) .
Mo5 O20 1.840(4) .
Mo5 O18 1.720(5) .
Mo5 O12 2.097(4) .
Mo5 O14 2.251(5) .
Mo5 O19 1.718(5) .
Mo4 K2 4.0241(16) 2_666
Mo4 O4 2.266(4) .
Mo4 O1 2.185(4) .
Mo4 O2 2.104(5) .
Mo4 O9 1.707(5) .
Mo4 O10 1.836(4) .
Mo4 O8 1.727(4) .
K2 Mo1 3.6500(15) 2_666
K2 Mo5 3.9294(16) 2_666
K2 Mo4 4.0241(16) 2_666
K2 O21 2.967(4) 2_666
K2 O4 2.741(5) 2_666
K2 O10 2.949(5) 2_666
K2 O20 2.875(5) 2_666
K2 O7 2.755(5) 2_566
K2 O14 2.690(5) 2_666
K2 O15 2.674(6) .
K2 C4 3.229(7) 2_666
K2 C10 3.241(7) 2_666
K1 O16 2.778(5) 1_655
K1 O6 2.886(5) 1_655
K1 O18 2.920(5) .
K1 O7 2.979(6) 1_655
K1 O14 2.662(5) .
K1 O15 3.007(6) .
K1 O17 2.800(6) 1_655
K1 C6 3.323(7) 1_655
K1 C12 3.175(8) 1_655
K1 C10 3.182(8) .
K1 O1W 2.646(14) .
K1 O1W 2.854(12) 2_766
K1 H1WA 2.9625 .
K1 H1WB 2.1215 .
O21 K2 2.967(4) 2_666
O11 C7 1.426(8) .
O11 H11 0.851(11) .
O16 K1 2.779(5) 1_455
O16 C12 1.298(8) .
O4 K2 2.741(5) 2_666
O4 C4 1.273(9) .
O1 C1 1.431(8) .
O1 H1 0.850(11) .
O6 K1 2.886(5) 1_455
O6 C6 1.308(9) .
O2 C2 1.290(9) .
O10 K2 2.949(4) 2_666
O20 K2 2.875(5) 2_666
O12 C8 1.299(8) .
O7 K2 2.755(5) 2_566
O7 K1 2.979(5) 1_455
O7 C6 1.225(9) .
O13 C8 1.230(8) .
O14 K2 2.690(5) 2_666
O14 C10 1.282(9) .
N5 C19 1.324(9) .
N5 C21 1.385(9) .
O3 C2 1.219(9) .
N1 C13 1.374(10) .
N1 C15 1.311(10) .
O15 C10 1.241(9) .
O5 C4 1.237(9) .
N3 C16 1.325(9) .
N3 C18 1.382(9) .
N7 C24 1.321(10) .
N7 C22 1.308(10) .
O17 K1 2.800(6) 1_455
O17 C12 1.219(9) .
N4 H4 0.8800 .
N4 C16 1.333(9) .
N4 C17 1.367(10) .
N6 H6 0.8800 .
N6 C19 1.346(10) .
N6 C20 1.363(10) .
N8 H8 0.8800 .
N8 C23 1.365(10) .
N8 C22 1.312(10) .
C1 C2 1.555(9) .
C1 C3 1.528(10) .
C1 C5 1.526(9) .
C7 C8 1.532(10) .
C7 C9 1.554(9) .
C7 C11 1.523(9) .
C6 K1 3.323(7) 1_455
C6 C5 1.507(10) .
C16 H16 0.9500 .
C23 H23 0.9500 .
C23 C24 1.349(11) .
C19 H19 0.9500 .
N10 C25 1.307(12) .
N10 C26 1.343(13) .
N10 H10 0.8645 .
C4 K2 3.229(7) 2_666
C4 C3 1.526(9) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
N9 C27 1.267(12) .
N9 C25 1.289(12) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C12 K1 3.175(8) 1_455
C12 C11 1.508(10) .
C24 H24 0.9500 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.504(10) .
C10 K2 3.241(7) 2_666
C21 H21 0.9500 .
C21 C20 1.351(11) .
C13 H13 0.9500 .
C13 N2 1.340(13) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C14 H14 0.9500 .
C14 C15 1.321(12) .
C14 N2 1.361(15) .
C15 H15 0.9500 .
C22 H22 0.9500 .
C20 H20 0.9500 .
C18 H18 0.9500 .
C18 C17 1.341(11) .
C17 H17 0.9500 .
C27 H27 0.9500 .
C27 C26 1.360(13) .
N2 H2 0.8800 .
C25 H25 0.9500 .
C26 H26 0.9500 .
O1W K1 2.854(12) 2_766
O1W O1W 1.55(3) 2_766
O1W H1WA 0.7863 .
O1W H1WB 0.8048 .
O2W O3W 1.298(15) 2_676
O2W H2WA 0.9088 .
O2W H2WB 0.9315 .
O3W O2W 1.298(15) 2_676
O3W H3WA 0.8536 .
O3W H3WB 0.8684 .
C29 C30 1.382(10) .
C29 N12 1.391(9) .
N11 C30 1.426(10) .
N11 C28 1.430(10) .
C30 C30 1.88(3) 2_577
N12 C28 1.286(9) .
O4WA H4WA 0.8699 .
O4WA H4WB 0.8700 .
O4WB H4WC 0.6731 .
O4WB H4WD 0.7996 .
