#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:59:55 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704267.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_7704267
loop_
_publ_author_name
'Joshi, Arti'
'Gupta, Ruby'
'Singh, Bharti'
'Sharma, Deepika'
'Singh, Monika'
_publ_section_title
;
 Effective inhibitory activity against MCF-7, A549 and HepG2 cancer cells
 by a phosphomolybdate based hybrid solid.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7069
_journal_page_last               7077
_journal_paper_doi               10.1039/d0dt01042a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'H2 Mo5 O23 P2, 2(C10 H9 N2), C10 H10 N2, 5(H2 O)'
_chemical_formula_sum            'C30 H40 Mo5 N6 O28 P2'
_chemical_formula_weight         1474.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-04-16
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.03.26 svn.re84ffbc8 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-04-29 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                102.037(2)
_cell_angle_beta                 100.172(2)
_cell_angle_gamma                93.337(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9113(6)
_cell_length_b                   11.7477(7)
_cell_length_c                   20.9842(12)
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.24
_cell_volume                     2340.5(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker D-8 Quest'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302.11
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57918
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.781
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48 3-10.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.198
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         10746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0323
_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)+(0.0231P)²+2.5847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9431
_reflns_number_total             10746
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01042a2.cif
_cod_data_source_block           aj111a_0m_a
_cod_depositor_comments          'Adding full bibliography for 7704267.cif.'
_cod_database_code               7704267
_shelx_shelxl_version_number     2018/3
_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 N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O26(0.5) H26A(0.5) H26B(0.5) O24(0.3) H24A(0.3) H24B(0.3) O25(0.2)
 H25A(0.2) H25B(0.2)
3.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O26(H26A,
 H26B), O24(H24A,H24B), O25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), C1(H1A), C2(H2), C4(H4A), C5(H5), C7(H7), C8(H8), C9(H9),
 C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19),
  C20(H20), C21(H21), C22(H22A), C24(H24), C25(H25), C27(H27), C28(H28),
 C29(H29), C30(H30)
3.c Idealised tetrahedral OH refined as rotating group:
 O22(H22), O23(H23)
;
_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 0.58507(2) 0.55937(2) 0.25525(2) 0.02317(7) Uani 1 1 d . . . . .
Mo2 Mo 0.45820(3) 0.47044(2) 0.37959(2) 0.02405(7) Uani 1 1 d . . . . .
Mo3 Mo 0.30721(3) 0.19168(2) 0.31944(2) 0.02587(7) Uani 1 1 d . . . . .
Mo4 Mo 0.36399(3) 0.09138(2) 0.16376(2) 0.02629(7) Uani 1 1 d . . . . .
Mo5 Mo 0.59294(3) 0.28884(2) 0.13154(2) 0.02481(7) Uani 1 1 d . . . . .
P1 P 0.30327(7) 0.37485(7) 0.20974(4) 0.02072(15) Uani 1 1 d . . . . .
P2 P 0.62580(7) 0.27318(7) 0.28887(4) 0.02032(15) Uani 1 1 d . . . . .
O1 O 0.7509(2) 0.5971(2) 0.29873(13) 0.0349(5) Uani 1 1 d . . . . .
O2 O 0.5540(2) 0.6790(2) 0.22303(13) 0.0344(5) Uani 1 1 d . . . . .
O3 O 0.4897(2) 0.59099(18) 0.32980(11) 0.0256(4) Uani 1 1 d . . . . .
O4 O 0.5828(2) 0.39843(18) 0.30662(10) 0.0229(4) Uani 1 1 d . . . . .
O5 O 0.5907(3) 0.5117(2) 0.44491(12) 0.0401(6) Uani 1 1 d . . . . .
O6 O 0.3204(2) 0.5321(2) 0.40676(12) 0.0355(5) Uani 1 1 d . . . . .
O7 O 0.4241(2) 0.3103(2) 0.38610(11) 0.0284(5) Uani 1 1 d . . . . .
O8 O 0.3016(2) 0.36232(19) 0.28099(10) 0.0233(4) Uani 1 1 d . . . . .
O9 O 0.3514(3) 0.0726(2) 0.35027(14) 0.0421(6) Uani 1 1 d . . . . .
O10 O 0.1475(2) 0.2127(2) 0.33813(13) 0.0384(6) Uani 1 1 d . . . . .
O11 O 0.2449(2) 0.1251(2) 0.22611(11) 0.0281(5) Uani 1 1 d . . . . .
O12 O 0.5008(2) 0.18131(18) 0.27259(11) 0.0243(4) Uani 1 1 d . . . . .
O13 O 0.2418(3) 0.0547(2) 0.09293(13) 0.0435(6) Uani 1 1 d . . . . .
O14 O 0.4101(2) -0.0405(2) 0.17811(14) 0.0375(6) Uani 1 1 d . . . . .
O15 O 0.5279(2) 0.12732(19) 0.12940(11) 0.0268(5) Uani 1 1 d . . . . .
O16 O 0.3809(2) 0.28017(19) 0.17296(10) 0.0237(4) Uani 1 1 d . . . . .
O17 O 0.6983(2) 0.26293(19) 0.23050(11) 0.0254(4) Uani 1 1 d . . . . .
O18 O 0.7458(3) 0.2687(2) 0.10696(13) 0.0388(6) Uani 1 1 d . . . . .
O19 O 0.4885(3) 0.3073(2) 0.06137(12) 0.0387(6) Uani 1 1 d . . . . .
O20 O 0.3677(2) 0.49282(19) 0.20823(11) 0.0247(4) Uani 1 1 d . . . . .
O21 O 0.6163(2) 0.44745(19) 0.18132(11) 0.0284(5) Uani 1 1 d . . . . .
O22 O 0.7269(2) 0.2571(2) 0.35086(12) 0.0330(5) Uani 1 1 d . . . . .
H22 H 0.731589 0.187129 0.349232 0.049 Uiso 1 1 calc R U . . .
O23 O 0.1504(2) 0.3595(3) 0.17094(13) 0.0391(6) Uani 1 1 d . . . . .
H23 H 0.098229 0.347630 0.195650 0.059 Uiso 1 1 calc R U . . .
N1 N 1.4455(3) -0.3380(3) 0.06592(15) 0.0447(8) Uani 1 1 d . . . . .
H1 H 1.532353 -0.336807 0.066050 0.054 Uiso 1 1 calc R U . . .
N2 N 0.7340(4) -0.3440(4) 0.0671(2) 0.0558(9) Uani 1 1 d . . . . .
N3 N 0.7243(3) -0.0059(3) 0.17570(17) 0.0397(7) Uani 1 1 d . . . . .
N4 N 1.2722(3) -0.2992(3) 0.29485(16) 0.0349(7) Uani 1 1 d . . . . .
N5 N 0.7752(4) 0.0520(3) 0.36679(17) 0.0460(8) Uani 1 1 d . . . . .
N6 N 1.0002(3) -0.3700(3) 0.54014(15) 0.0386(7) Uani 1 1 d . . . . .
H6 H 1.029908 -0.414170 0.566408 0.046 Uiso 1 1 calc R U . . .
C1 C 1.3783(4) -0.4315(4) 0.0772(2) 0.0495(10) Uani 1 1 d . . . . .
H1A H 1.426294 -0.494233 0.085520 0.059 Uiso 1 1 calc R U . . .
C2 C 1.2406(4) -0.4363(4) 0.0768(2) 0.0451(9) Uani 1 1 d . . . . .
H2 H 1.195066 -0.502529 0.084047 0.054 Uiso 1 1 calc R U . . .
C3 C 1.1676(4) -0.3422(3) 0.06568(17) 0.0362(8) Uani 1 1 d . . . . .
C4 C 1.2414(4) -0.2461(4) 0.0543(2) 0.0441(9) Uani 1 1 d . . . . .
H4A H 1.196509 -0.181532 0.046538 0.053 Uiso 1 1 calc R U . . .
C5 C 1.3788(4) -0.2463(4) 0.05437(19) 0.0435(9) Uani 1 1 d . . . . .
H5 H 1.426856 -0.182004 0.046331 0.052 Uiso 1 1 calc R U . . .
C6 C 1.0180(4) -0.3437(3) 0.06588(18) 0.0400(8) Uani 1 1 d . . . . .
C7 C 0.9519(4) -0.4134(4) 0.0995(2) 0.0468(9) Uani 1 1 d . . . . .
H7 H 1.001398 -0.462221 0.122392 0.056 Uiso 1 1 calc R U . . .
C8 C 0.8142(5) -0.4098(4) 0.0989(2) 0.0544(11) Uani 1 1 d . . . . .
H8 H 0.773497 -0.456697 0.122316 0.065 Uiso 1 1 calc R U . . .
C9 C 0.7972(5) -0.2769(5) 0.0345(3) 0.0642(13) Uani 1 1 d . . . . .
H9 H 0.744706 -0.228798 0.012370 0.077 Uiso 1 1 calc R U . . .
C10 C 0.9349(4) -0.2749(4) 0.0319(2) 0.0570(12) Uani 1 1 d . . . . .
H10 H 0.972589 -0.227898 0.007626 0.068 Uiso 1 1 calc R U . . .
C11 C 0.6994(4) -0.0959(4) 0.2021(2) 0.0453(10) Uani 1 1 d . . . . .
H11 H 0.609478 -0.118798 0.204693 0.054 Uiso 1 1 calc R U . . .
C12 C 0.8053(3) -0.1561(3) 0.2259(2) 0.0394(9) Uani 1 1 d . . . . .
H12 H 0.786935 -0.219626 0.244187 0.047 Uiso 1 1 calc R U . . .
C13 C 0.9391(3) -0.1216(3) 0.22242(17) 0.0291(7) Uani 1 1 d . . . . .
C14 C 0.9604(4) -0.0277(4) 0.1938(3) 0.0537(12) Uani 1 1 d . . . . .
H14 H 1.048936 -0.003322 0.189852 0.064 Uiso 1 1 calc R U . . .
C15 C 0.8508(4) 0.0298(4) 0.1713(3) 0.0558(12) Uani 1 1 d . . . . .
H15 H 0.865744 0.093928 0.152975 0.067 Uiso 1 1 calc R U . . .
C16 C 1.0558(3) -0.1848(3) 0.24844(17) 0.0274(6) Uani 1 1 d . . . . .
C17 C 1.0369(4) -0.2743(4) 0.2806(2) 0.0450(10) Uani 1 1 d . . . . .
H17 H 0.949513 -0.296399 0.287078 0.054 Uiso 1 1 calc R U . . .
C18 C 1.1476(4) -0.3307(4) 0.3032(2) 0.0448(10) Uani 1 1 d . . . . .
H18 H 1.134449 -0.391323 0.324379 0.054 Uiso 1 1 calc R U . . .
C19 C 1.2944(4) -0.2130(4) 0.2649(2) 0.0484(11) Uani 1 1 d . . . . .
H19 H 1.383100 -0.192590 0.259519 0.058 Uiso 1 1 calc R U . . .
C20 C 1.1876(4) -0.1532(3) 0.2416(2) 0.0430(9) Uani 1 1 d . . . . .
H20 H 1.204463 -0.091843 0.221470 0.052 Uiso 1 1 calc R U . . .
C21 C 0.6839(4) -0.0273(4) 0.3763(2) 0.0550(11) Uani 1 1 d . . . . .
H21 H 0.590699 -0.019628 0.363807 0.066 Uiso 1 1 calc R U . . .
C22 C 0.7213(4) -0.1207(4) 0.4039(2) 0.0492(10) Uani 1 1 d . . . . .
H22A H 0.654391 -0.174938 0.409209 0.059 Uiso 1 1 calc R U . . .
C23 C 0.8606(3) -0.1324(3) 0.42371(17) 0.0317(7) Uani 1 1 d . . . . .
C24 C 0.9552(4) -0.0514(3) 0.41114(18) 0.0367(8) Uani 1 1 d . . . . .
H24 H 1.049283 -0.057414 0.421867 0.044 Uiso 1 1 calc R U . . .
C25 C 0.9077(4) 0.0374(3) 0.38270(19) 0.0410(9) Uani 1 1 d . . . . .
H25 H 0.971926 0.090328 0.374107 0.049 Uiso 1 1 calc R U . . .
C26 C 0.9081(3) -0.2220(3) 0.46079(16) 0.0303(7) Uani 1 1 d . . . . .
C27 C 0.8177(4) -0.2812(3) 0.4893(2) 0.0401(8) Uani 1 1 d . . . . .
H27 H 0.724365 -0.270961 0.481540 0.048 Uiso 1 1 calc R U . . .
C28 C 0.8671(4) -0.3552(3) 0.52926(19) 0.0428(9) Uani 1 1 d . . . . .
H28 H 0.807058 -0.394632 0.548557 0.051 Uiso 1 1 calc R U . . .
C29 C 1.0895(4) -0.3187(3) 0.51173(19) 0.0393(8) Uani 1 1 d . . . . .
H29 H 1.181564 -0.333233 0.519202 0.047 Uiso 1 1 calc R U . . .
C30 C 1.0458(4) -0.2446(3) 0.47144(18) 0.0360(8) Uani 1 1 d . . . . .
H30 H 1.107968 -0.209383 0.451289 0.043 Uiso 1 1 calc R U . . .
O1W O 0.9546(3) 0.4945(3) 0.36704(15) 0.0514(7) Uani 1 1 d G . . . .
H1WA H 0.875032 0.516284 0.356509 0.077 Uiso 1 1 d G U . . .
H1WB H 0.970379 0.454439 0.330864 0.077 Uiso 1 1 d G U . . .
O2W O 0.2909(4) -0.0806(4) 0.4355(3) 0.0926(15) Uani 1 1 d G . . . .
H2WA H 0.349796 -0.100725 0.464763 0.139 Uiso 1 1 d G U . . .
H2WB H 0.336610 -0.031800 0.420751 0.139 Uiso 1 1 d G U . . .
O3W O 0.5590(5) 0.2377(3) 0.50142(18) 0.0783(12) Uani 1 1 d G . . . .
H3WA H 0.508240 0.247532 0.466306 0.118 Uiso 1 1 d G U . . .
H3WB H 0.584795 0.306598 0.524534 0.118 Uiso 1 1 d G U . . .
O4W O 0.9790(3) 0.3260(3) 0.25151(17) 0.0578(9) Uani 1 1 d G . . . .
H4WA H 0.892774 0.308090 0.246408 0.087 Uiso 1 1 d G U . . .
H4WB H 1.014958 0.287050 0.278889 0.087 Uiso 1 1 d G U . . .
H4 H 1.339(5) -0.331(4) 0.310(2) 0.051(13) Uiso 1 1 d . . . . .
H3 H 0.660(5) 0.031(4) 0.161(2) 0.060(14) Uiso 1 1 d . . . . .
O26 O 0.6158(13) -0.0386(7) 0.0248(4) 0.097(3) Uani 0.5 1 d G . P A 1
H26A H 0.555676 -0.000833 0.006372 0.146 Uiso 0.5 1 d G U P A 1
H26B H 0.690816 0.004979 0.032004 0.146 Uiso 0.5 1 d G U P A 1
O24 O 0.0435(18) -0.0403(16) -0.0303(8) 0.095(5) Uani 0.3 1 d G . P B 2
H24A H 0.061909 0.007867 0.011352 0.143 Uiso 0.3 1 d G U P B 2
H24B H -0.021845 -0.011464 -0.051696 0.143 Uiso 0.3 1 d G U P B 2
O25 O 0.032(2) -0.139(2) -0.0695(12) 0.078(6) Uani 0.2 1 d G . P C 3
H25A H 0.118952 -0.121878 -0.062024 0.117 Uiso 0.2 1 d G U P C 3
H25B H -0.000473 -0.073384 -0.061531 0.117 Uiso 0.2 1 d G U P C 3
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'
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
_geom_angle_publ_flag
O1 Mo1 O3 98.41(11) . . y
O1 Mo1 O4 86.59(9) . . y
O1 Mo1 O20 171.85(9) . . y
O1 Mo1 O21 100.23(11) . . y
O2 Mo1 O1 101.57(11) . . y
O2 Mo1 O3 100.31(10) . . y
O2 Mo1 O4 167.91(9) . . y
O2 Mo1 O20 86.02(9) . . y
O2 Mo1 O21 102.90(11) . . y
O3 Mo1 O4 69.41(8) . . y
O3 Mo1 O20 77.11(8) . . y
O20 Mo1 O4 85.45(7) . . y
O21 Mo1 O3 146.48(9) . . y
O21 Mo1 O4 84.14(8) . . y
O21 Mo1 O20 80.72(9) . . y
O3 Mo2 O4 72.78(8) . . y
O3 Mo2 O8 87.69(8) . . y
O4 Mo2 O8 72.46(7) . . y
O5 Mo2 O3 100.15(11) . . y
O5 Mo2 O4 96.26(11) . . y
O5 Mo2 O6 104.92(13) . . y
O5 Mo2 O7 97.78(11) . . y
O5 Mo2 O8 163.88(11) . . y
O6 Mo2 O3 93.25(10) . . y
O6 Mo2 O4 156.50(10) . . y
O6 Mo2 O7 102.02(11) . . y
O6 Mo2 O8 88.53(10) . . y
O7 Mo2 O3 152.56(9) . . y
O7 Mo2 O4 84.78(9) . . y
O7 Mo2 O8 70.26(8) . . y
O7 Mo3 O8 72.95(8) . . y
O7 Mo3 O11 146.98(9) . . y
O7 Mo3 O12 82.45(9) . . y
O9 Mo3 O7 98.77(11) . . y
O9 Mo3 O8 166.79(10) . . y
O9 Mo3 O10 103.59(12) . . y
O9 Mo3 O11 102.60(12) . . y
O9 Mo3 O12 88.23(10) . . y
O10 Mo3 O7 102.40(12) . . y
O10 Mo3 O8 88.46(10) . . y
O10 Mo3 O11 96.72(11) . . y
O10 Mo3 O12 166.20(10) . . y
O11 Mo3 O8 80.99(8) . . y
O11 Mo3 O12 73.42(8) . . y
O12 Mo3 O8 80.57(7) . . y
O11 Mo4 O12 70.71(8) . . y
O11 Mo4 O15 151.92(10) . . y
O11 Mo4 O16 83.61(9) . . y
O13 Mo4 O11 98.44(12) . . y
O13 Mo4 O12 165.61(11) . . y
O13 Mo4 O14 103.90(13) . . y
O13 Mo4 O15 101.65(12) . . y
O13 Mo4 O16 97.68(11) . . y
O14 Mo4 O11 99.20(11) . . y
O14 Mo4 O12 87.52(10) . . y
O14 Mo4 O15 94.82(10) . . y
O14 Mo4 O16 157.51(10) . . y
O15 Mo4 O12 85.82(8) . . y
O15 Mo4 O16 74.46(8) . . y
O16 Mo4 O12 72.26(7) . . y
O15 Mo5 O16 68.95(8) . . y
O15 Mo5 O17 77.12(8) . . y
O17 Mo5 O16 86.62(7) . . y
O18 Mo5 O15 100.38(11) . . y
O18 Mo5 O16 168.39(10) . . y
O18 Mo5 O17 86.47(10) . . y
O18 Mo5 O19 102.84(12) . . y
O18 Mo5 O21 104.18(11) . . y
O19 Mo5 O15 99.35(11) . . y
O19 Mo5 O16 83.94(10) . . y
O19 Mo5 O17 170.56(10) . . y
O19 Mo5 O21 98.58(11) . . y
O21 Mo5 O15 145.37(9) . . y
O21 Mo5 O16 83.83(8) . . y
O21 Mo5 O17 80.39(9) . . y
O8 P1 O16 111.81(11) . . ?
O8 P1 O23 108.14(13) . . ?
O16 P1 O23 107.83(14) . . ?
O20 P1 O8 111.83(13) . . ?
O20 P1 O16 108.64(12) . . ?
O20 P1 O23 108.46(13) . . ?
O4 P2 O22 106.11(13) . . ?
O12 P2 O4 111.36(12) . . ?
O12 P2 O22 109.87(12) . . ?
O17 P2 O4 108.93(12) . . ?
O17 P2 O12 110.51(13) . . ?
O17 P2 O22 109.95(13) . . ?
Mo1 O3 Mo2 120.96(11) . . ?
Mo2 O4 Mo1 96.61(8) . . ?
P2 O4 Mo1 133.57(12) . . ?
P2 O4 Mo2 128.81(11) . . ?
Mo3 O7 Mo2 124.69(10) . . ?
Mo3 O8 Mo2 92.09(7) . . ?
P1 O8 Mo2 125.58(11) . . ?
P1 O8 Mo3 127.01(13) . . ?
Mo4 O11 Mo3 124.34(11) . . ?
Mo3 O12 Mo4 91.47(7) . . ?
P2 O12 Mo3 126.97(13) . . ?
P2 O12 Mo4 127.45(12) . . ?
Mo4 O15 Mo5 121.13(11) . . ?
Mo4 O16 Mo5 95.34(8) . . ?
P1 O16 Mo4 130.39(12) . . ?
P1 O16 Mo5 132.68(12) . . ?
P2 O17 Mo5 122.01(11) . . ?
P1 O20 Mo1 123.55(11) . . ?
Mo1 O21 Mo5 149.15(12) . . ?
P2 O22 H22 109.5 . . ?
P1 O23 H23 109.5 . . ?
C1 N1 H1 119.7 . . ?
C1 N1 C5 120.6(4) . . ?
C5 N1 H1 119.7 . . ?
C8 N2 C9 115.6(4) . . ?
C11 N3 C15 121.6(3) . . ?
C11 N3 H3 122(3) . . ?
C15 N3 H3 117(3) . . ?
C18 N4 C19 121.2(3) . . ?
C18 N4 H4 120(3) . . ?
C19 N4 H4 118(3) . . ?
C25 N5 C21 117.7(3) . . ?
C28 N6 H6 118.9 . . ?
C28 N6 C29 122.2(3) . . ?
C29 N6 H6 118.9 . . ?
N1 C1 H1A 119.5 . . ?
N1 C1 C2 121.0(4) . . ?
C2 C1 H1A 119.5 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 117.1(4) . . ?
C2 C3 C6 121.6(3) . . ?
C4 C3 C6 121.3(3) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4A 119.8 . . ?
N1 C5 C4 120.7(4) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C3 122.4(3) . . ?
C7 C6 C10 116.0(4) . . ?
C10 C6 C3 121.6(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.1 . . ?
N2 C8 C7 124.7(4) . . ?
N2 C8 H8 117.7 . . ?
C7 C8 H8 117.7 . . ?
N2 C9 H9 118.0 . . ?
N2 C9 C10 124.0(4) . . ?
C10 C9 H9 118.0 . . ?
C6 C10 H10 120.1 . . ?
C9 C10 C6 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
N3 C11 H11 119.6 . . ?
N3 C11 C12 120.7(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 117.8(3) . . ?
C12 C13 C16 120.6(3) . . ?
C14 C13 C16 121.6(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
N3 C15 C14 120.2(4) . . ?
N3 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C13 122.1(3) . . ?
C20 C16 C13 119.9(3) . . ?
C20 C16 C17 117.9(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
N4 C18 C17 120.5(3) . . ?
N4 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
N4 C19 H19 119.6 . . ?
N4 C19 C20 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C16 C20 C19 119.6(3) . . ?
C16 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
N5 C21 H21 118.5 . . ?
N5 C21 C22 123.0(4) . . ?
C22 C21 H21 118.5 . . ?
C21 C22 H22A 120.4 . . ?
C21 C22 C23 119.1(4) . . ?
C23 C22 H22A 120.4 . . ?
C22 C23 C24 117.3(3) . . ?
C22 C23 C26 122.0(3) . . ?
C24 C23 C26 120.6(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
N5 C25 C24 123.6(4) . . ?
N5 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
C27 C26 C23 120.8(3) . . ?
C27 C26 C30 117.9(3) . . ?
C30 C26 C23 121.2(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
N6 C28 C27 120.1(3) . . ?
N6 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
N6 C29 H29 120.0 . . ?
N6 C29 C30 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C26 C30 H30 120.0 . . ?
C29 C30 C26 119.9(3) . . ?
C29 C30 H30 120.0 . . ?
H1WA O1W H1WB 104.5 . . ?
H2WA O2W H2WB 104.4 . . ?
H3WA O3W H3WB 104.5 . . ?
H4WA O4W H4WB 104.4 . . ?
H26A O26 H26B 104.5 . . ?
O24 O24 H24A 39.3 2 . ?
O24 O24 H24B 73.4 2 . ?
H24A O24 H24B 104.5 . . ?
H25A O25 H25B 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.716(2) . y
Mo1 O2 1.703(2) . y
Mo1 O3 1.949(2) . y
Mo1 O4 2.3644(19) . y
Mo1 O20 2.226(2) . y
Mo1 O21 1.897(2) . y
Mo2 O3 1.969(2) . y
Mo2 O4 2.199(2) . y
Mo2 O5 1.688(2) . y
Mo2 O6 1.713(2) . y
Mo2 O7 1.929(2) . y
Mo2 O8 2.417(2) . y
Mo3 O7 1.915(2) . y
Mo3 O8 2.312(2) . y
Mo3 O9 1.708(2) . y
Mo3 O10 1.716(2) . y
Mo3 O11 1.925(2) . y
Mo3 O12 2.304(2) . y
Mo4 O11 1.909(2) . y
Mo4 O12 2.430(2) . y
Mo4 O13 1.703(2) . y
Mo4 O14 1.711(2) . y
Mo4 O15 1.949(2) . y
Mo4 O16 2.180(2) . y
Mo5 O15 1.957(2) . y
Mo5 O16 2.417(2) . y
Mo5 O17 2.243(2) . y
Mo5 O18 1.699(2) . y
Mo5 O19 1.705(2) . y
Mo5 O21 1.916(2) . y
P1 O8 1.535(2) . ?
P1 O16 1.542(2) . ?
P1 O20 1.501(2) . ?
P1 O23 1.569(2) . ?
P2 O4 1.545(2) . ?
P2 O12 1.535(2) . ?
P2 O17 1.514(2) . ?
P2 O22 1.548(2) . ?
O22 H22 0.8200 . ?
O23 H23 0.8200 . ?
N1 H1 0.8600 . ?
N1 C1 1.336(5) . ?
N1 C5 1.339(5) . ?
N2 C8 1.332(6) . ?
N2 C9 1.341(6) . ?
N3 C11 1.322(5) . ?
N3 C15 1.325(5) . ?
N3 H3 0.84(5) . ?
N4 C18 1.320(5) . ?
N4 C19 1.326(5) . ?
N4 H4 0.83(4) . ?
N5 C21 1.330(6) . ?
N5 C25 1.327(5) . ?
N6 H6 0.8600 . ?
N6 C28 1.327(5) . ?
N6 C29 1.332(5) . ?
C1 H1A 0.9300 . ?
C1 C2 1.361(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(5) . ?
C3 C4 1.394(5) . ?
C3 C6 1.482(5) . ?
C4 H4A 0.9300 . ?
C4 C5 1.362(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.393(5) . ?
C6 C10 1.396(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.365(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.374(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.379(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(5) . ?
C13 C14 1.384(5) . ?
C13 C16 1.495(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(5) . ?
C16 C20 1.377(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.383(5) . ?
C22 H22A 0.9300 . ?
C22 C23 1.393(5) . ?
C23 C24 1.394(5) . ?
C23 C26 1.485(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.373(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.391(5) . ?
C26 C30 1.393(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.380(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.372(5) . ?
C30 H30 0.9300 . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8504 . ?
O2W H2WA 0.8505 . ?
O2W H2WB 0.8504 . ?
O3W H3WA 0.8493 . ?
O3W H3WB 0.8511 . ?
O4W H4WA 0.8503 . ?
O4W H4WB 0.8505 . ?
O26 H26A 0.8498 . ?
O26 H26B 0.8500 . ?
O24 O24 1.80(4) 2 ?
O24 H24A 0.9178 . ?
O24 H24B 0.8502 . ?
O25 H25A 0.8500 . ?
O25 H25B 0.8494 . ?
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
_geom_hbond_publ_flag
O22 H22 N5 0.82 1.76 2.561(4) 163.8 . yes
O23 H23 O4W 0.82 1.85 2.667(4) 178.0 1_455 yes
N1 H1 N2 0.86 2.00 2.861(5) 176.5 1_655 yes
N6 H6 O1W 0.86 1.83 2.662(4) 161.9 2_756 yes
O1W H1WA O1 0.85 1.99 2.751(3) 147.9 . yes
O1W H1WB O4W 0.85 2.02 2.848(5) 165.0 . yes
O2W H2WA O3W 0.85 2.08 2.830(5) 146.8 2_656 yes
O2W H2WB O9 0.85 2.13 2.897(4) 150.4 . yes
O3W H3WA O7 0.85 2.04 2.868(4) 164.3 . yes
O4W H4WA O17 0.85 1.92 2.770(3) 177.1 . yes
O4W H4WB O10 0.85 2.01 2.839(4) 164.5 1_655 yes
N4 H4 O3 0.83(4) 1.83(5) 2.647(3) 171(5) 1_645 yes
N3 H3 O15 0.84(5) 1.90(5) 2.739(4) 175(5) . yes
O26 H26A O26 0.85 1.83 2.64(2) 158.0 2_655 yes
O24 H24B O13 0.85 2.19 2.879(16) 138.6 2 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mo1 O21 Mo5 114.3(2) . . . . ?
O2 Mo1 O21 Mo5 -141.2(2) . . . . ?
O3 Mo1 O21 Mo5 -8.5(3) . . . . ?
O4 Mo1 O21 Mo5 28.8(2) . . . . ?
O4 P2 O12 Mo3 -33.84(17) . . . . ?
O4 P2 O12 Mo4 94.25(16) . . . . ?
O4 P2 O17 Mo5 -61.21(16) . . . . ?
O8 P1 O16 Mo4 48.38(19) . . . . ?
O8 P1 O16 Mo5 -113.57(15) . . . . ?
O8 P1 O20 Mo1 61.38(17) . . . . ?
O12 P2 O4 Mo1 -113.93(16) . . . . ?
O12 P2 O4 Mo2 51.85(18) . . . . ?
O12 P2 O17 Mo5 61.44(16) . . . . ?
O16 P1 O8 Mo2 97.17(15) . . . . ?
O16 P1 O8 Mo3 -29.36(18) . . . . ?
O16 P1 O20 Mo1 -62.50(17) . . . . ?
O17 P2 O4 Mo1 8.21(19) . . . . ?
O17 P2 O4 Mo2 173.98(13) . . . . ?
O17 P2 O12 Mo3 -155.06(12) . . . . ?
O17 P2 O12 Mo4 -26.96(18) . . . . ?
O20 Mo1 O21 Mo5 -57.5(2) . . . . ?
O20 P1 O8 Mo2 -24.90(17) . . . . ?
O20 P1 O8 Mo3 -151.44(13) . . . . ?
O20 P1 O16 Mo4 172.27(14) . . . . ?
O20 P1 O16 Mo5 10.32(19) . . . . ?
O22 P2 O4 Mo1 126.54(16) . . . . ?
O22 P2 O4 Mo2 -67.69(17) . . . . ?
O22 P2 O12 Mo3 83.43(17) . . . . ?
O22 P2 O12 Mo4 -148.48(14) . . . . ?
O22 P2 O17 Mo5 -177.10(13) . . . . ?
O23 P1 O8 Mo2 -144.26(15) . . . . ?
O23 P1 O8 Mo3 89.21(17) . . . . ?
O23 P1 O16 Mo4 -70.38(18) . . . . ?
O23 P1 O16 Mo5 127.68(16) . . . . ?
O23 P1 O20 Mo1 -179.46(15) . . . . ?
N1 C1 C2 C3 -1.1(7) . . . . ?
N2 C9 C10 C6 -1.6(9) . . . . ?
N3 C11 C12 C13 0.4(7) . . . . ?
N4 C19 C20 C16 -1.3(7) . . . . ?
N5 C21 C22 C23 0.9(8) . . . . ?
N6 C29 C30 C26 0.6(6) . . . . ?
C1 N1 C5 C4 0.3(6) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C1 C2 C3 C6 -179.1(4) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C2 C3 C6 C7 24.0(6) . . . . ?
C2 C3 C6 C10 -155.8(4) . . . . ?
C3 C4 C5 N1 -0.5(6) . . . . ?
C3 C6 C7 C8 178.9(4) . . . . ?
C3 C6 C10 C9 -178.6(4) . . . . ?
C4 C3 C6 C7 -156.0(4) . . . . ?
C4 C3 C6 C10 24.2(6) . . . . ?
C5 N1 C1 C2 0.5(6) . . . . ?
C6 C3 C4 C5 179.9(4) . . . . ?
C6 C7 C8 N2 0.8(8) . . . . ?
C7 C6 C10 C9 1.5(7) . . . . ?
C8 N2 C9 C10 1.1(8) . . . . ?
C9 N2 C8 C7 -0.7(7) . . . . ?
C10 C6 C7 C8 -1.2(7) . . . . ?
C11 N3 C15 C14 0.7(8) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
C11 C12 C13 C16 179.4(4) . . . . ?
C12 C13 C14 C15 1.4(7) . . . . ?
C12 C13 C16 C17 -4.3(6) . . . . ?
C12 C13 C16 C20 176.8(4) . . . . ?
C13 C14 C15 N3 -1.3(8) . . . . ?
C13 C16 C17 C18 179.4(4) . . . . ?
C13 C16 C20 C19 -179.1(4) . . . . ?
C14 C13 C16 C17 176.1(4) . . . . ?
C14 C13 C16 C20 -2.8(6) . . . . ?
C15 N3 C11 C12 -0.3(7) . . . . ?
C16 C13 C14 C15 -179.0(4) . . . . ?
C16 C17 C18 N4 0.7(7) . . . . ?
C17 C16 C20 C19 2.0(6) . . . . ?
C18 N4 C19 C20 0.2(7) . . . . ?
C19 N4 C18 C17 0.1(7) . . . . ?
C20 C16 C17 C18 -1.7(6) . . . . ?
C21 N5 C25 C24 -3.2(6) . . . . ?
C21 C22 C23 C24 -3.3(6) . . . . ?
C21 C22 C23 C26 172.7(4) . . . . ?
C22 C23 C24 C25 2.5(6) . . . . ?
C22 C23 C26 C27 -13.7(6) . . . . ?
C22 C23 C26 C30 170.2(4) . . . . ?
C23 C24 C25 N5 0.7(6) . . . . ?
C23 C26 C27 C28 -173.3(4) . . . . ?
C23 C26 C30 C29 173.1(3) . . . . ?
C24 C23 C26 C27 162.2(4) . . . . ?
C24 C23 C26 C30 -14.0(5) . . . . ?
C25 N5 C21 C22 2.3(7) . . . . ?
C26 C23 C24 C25 -173.5(3) . . . . ?
C26 C27 C28 N6 -0.2(6) . . . . ?
C27 C26 C30 C29 -3.1(6) . . . . ?
C28 N6 C29 C30 2.3(6) . . . . ?
C29 N6 C28 C27 -2.5(6) . . . . ?
C30 C26 C27 C28 3.0(6) . . . . ?
