#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:43:28 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/88/7048871.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_7048871
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         '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
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-02 deposited with the CCDC.
2019-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.0166(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2697(15)
_cell_length_b                   24.3823(17)
_cell_length_c                   28.6485(18)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.22
_cell_volume                     14616.1(17)
_computing_cell_refinement       'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_data_collection       'APEX2 Ver. 2014.11-0 (Bruker-AXS, 2014)'
_computing_data_reduction        'SAINT+ Ver. 8.34A (Bruker-AXS, 2013)'
_computing_molecular_graphics    'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_publication_material  'SHELXTL (Bruker-AXS, 2008-2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.258
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0692
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            179819
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.526
_diffrn_reflns_theta_min         1.650
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker, 2014)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       needle
_exptl_crystal_F_000             7768
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.494
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         16792
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0563
_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)+(0.0650P)²+218.3615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1627
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12227
_reflns_number_total             16792
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00075e2.cif
_cod_data_source_block           tcd267
_cod_depositor_comments
'Adding full bibliography for 7048870--7048879.cif.'
_cod_database_code               7048871
_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_min   0.657
_shelx_estimated_absorpt_t_max   0.908
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .
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'
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
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) . .
