#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/13/7211340.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_7211340
loop_
_publ_author_name
'Yue, Zhong-Cheng'
'Shen, Li-Xia'
'Wu, Huan-Huan'
'Li, Xing-Hui'
'Niu, Yun-Yin'
_publ_section_title
;
 pH-dependent assembly of metal--organic hybrid compounds based on
 octamolybdates and a new flexible multidentate ligand
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              9938
_journal_paper_doi               10.1039/c3ce41223g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '3(Mo8 O26), 4(C18 H21 N6), 4(H2 O), 0.6(O)'
_chemical_formula_sum            'C72 H93.2 Mo24 N24 O82.6'
_chemical_formula_weight         4919.07
_chemical_name_systematic
;
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-04-12
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr  9 2013 14:06:00, GUI svn.r4456)
;
_cell_angle_alpha                101.016(3)
_cell_angle_beta                 92.618(3)
_cell_angle_gamma                96.446(3)
_cell_formula_units_Z            1
_cell_length_a                   10.3022(3)
_cell_length_b                   12.5187(4)
_cell_length_c                   25.8195(11)
_cell_measurement_reflns_used    8846
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.2259
_cell_measurement_theta_min      2.9404
_cell_volume                     3240.2(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -11.00   25.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  -99.0000 -150.0000 36

  2 omega  -76.00  -25.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  128.0000 -101.0000 51

  3 omega  -80.00  -34.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1323  141.0000   69.0000 46

  4 omega  -24.00   35.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -57.0000   30.0000 59

  5 omega  -26.00   20.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104  -57.0000 -150.0000 46

  6 omega  -52.00   93.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104    0.0000   60.0000 145

  7 omega   -6.00   49.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7104   37.0000 -180.0000 55
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0255299000
_diffrn_orient_matrix_UB_12      0.0215075000
_diffrn_orient_matrix_UB_13      -0.0212906000
_diffrn_orient_matrix_UB_21      0.0269614000
_diffrn_orient_matrix_UB_22      -0.0400773000
_diffrn_orient_matrix_UB_23      -0.0182149000
_diffrn_orient_matrix_UB_31      -0.0586929000
_diffrn_orient_matrix_UB_32      -0.0362583000
_diffrn_orient_matrix_UB_33      -0.0013913000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0593
_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       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26832
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2362
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         13242
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0194P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                9602
_reflns_number_total             13242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41223g.txt
_cod_data_source_block           nyy134907a
_cod_original_formula_sum        'C72 H93.20 Mo24 N24 O82.60'
_cod_database_code               7211340
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         C20H20N4O4Mo1Fe1
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) = Uanis(C17)
3. Others
 Fixed Sof: O42(0.3)
4.a Free rotating group:
 O40(H40A,H40B), O41(H41A,H41B)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C25(H25A,H25B), C27(H27A,H27B), C7(H7A,H7B), C26(H26A,H26B),
 C9(H9A,H9B)
4.c Aromatic/amide H refined with riding coordinates:
 N4(H4), C15(H15), C30(H30), C20(H20), C14(H14), C35(H35), C24(H24), C31(H31),
 C13(H13), C22(H22), N2(H2), N12(H12A), C2(H2A), C11(H11), C29(H29), C10(H10),
 N10(H10A), C32(H32), C36(H36), C12(H12), C4(H4A), C28(H28), C33(H33), C6(H6),
 C34(H34), N6(H6A), C18(H18), C16(H16), C17(H17)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo4 Mo 0.44720(4) 0.85538(3) 0.105578(17) 0.01946(10) Uani 1 1 d .
Mo5 Mo 0.40163(4) 0.71547(3) 0.210236(18) 0.02428(11) Uani 1 1 d .
Mo6 Mo 0.51447(4) 0.97147(3) 0.243284(17) 0.01930(10) Uani 1 1 d .
Mo8 Mo 0.69815(4) 0.78814(3) 0.166149(18) 0.02086(11) Uani 1 1 d .
Mo2 Mo 0.25935(4) 1.03576(3) 0.184212(18) 0.02333(11) Uani 1 1 d .
Mo1 Mo 0.14311(4) 0.77770(3) 0.150194(18) 0.02403(11) Uani 1 1 d .
Mo3 Mo 0.55127(4) 1.11273(3) 0.137123(18) 0.02444(11) Uani 1 1 d .
Mo7 Mo 0.80974(4) 1.04641(3) 0.193432(18) 0.02257(11) Uani 1 1 d .
Mo9 Mo 0.84070(4) 0.54407(3) 0.494475(18) 0.02237(11) Uani 1 1 d .
Mo11 Mo 0.80045(4) 0.39711(4) 0.595516(19) 0.02795(12) Uani 1 1 d .
Mo12 Mo 0.94950(4) 0.41355(4) 0.388292(19) 0.02623(12) Uani 1 1 d .
Mo10 Mo 0.90954(4) 0.26920(3) 0.486975(19) 0.02538(11) Uani 1 1 d .
O28 O 0.7563(3) 0.6167(3) 0.45958(15) 0.0332(9) Uani 1 1 d .
O16 O 0.3304(3) 0.7330(3) 0.26855(15) 0.0369(10) Uani 1 1 d .
O36 O 0.8966(4) 0.3264(3) 0.62953(15) 0.0375(10) Uani 1 1 d .
O24 O 0.7605(3) 0.7751(3) 0.10558(14) 0.0297(9) Uani 1 1 d .
O33 O 0.9978(3) 0.1962(3) 0.52177(15) 0.0382(10) Uani 1 1 d .
O3 O 0.2543(3) 0.6689(2) 0.16106(14) 0.0276(9) Uani 1 1 d .
O1 O 0.0664(3) 0.7856(3) 0.20735(14) 0.0328(9) Uani 1 1 d .
O26 O 0.2915(3) 0.7855(3) 0.08581(13) 0.0272(9) Uani 1 1 d .
O5 O 0.1969(3) 1.0382(3) 0.24423(14) 0.0334(9) Uani 1 1 d .
O38 O 0.9231(3) 0.2846(3) 0.35100(14) 0.0360(10) Uani 1 1 d .
O23 O 0.8181(3) 0.9015(2) 0.20779(13) 0.0251(8) Uani 1 1 d .
O12 O 0.6995(3) 1.1588(2) 0.18629(13) 0.0242(8) Uani 1 1 d .
O21 O 0.8710(3) 1.0325(3) 0.13278(15) 0.0358(10) Uani 1 1 d .
O20 O 0.6718(3) 1.0387(2) 0.26151(13) 0.0248(8) Uani 1 1 d .
O39 O 0.8658(3) 0.4887(3) 0.35347(15) 0.0386(10) Uani 1 1 d .
O31 O 0.8289(3) 0.4028(2) 0.44534(13) 0.0246(8) Uani 1 1 d .
O18 O 0.5617(3) 0.8215(2) 0.23386(13) 0.0202(8) Uani 1 1 d .
O7 O 0.3563(3) 0.8762(2) 0.18933(13) 0.0216(8) Uani 1 1 d .
O2 O 0.0315(3) 0.7041(3) 0.10253(14) 0.0357(10) Uani 1 1 d .
O11 O 0.6242(3) 1.0875(3) 0.07927(14) 0.0385(10) Uani 1 1 d .
O9 O 0.4458(3) 1.0850(2) 0.21211(13) 0.0214(8) Uani 1 1 d .
O8 O 0.3942(3) 1.0025(2) 0.11428(13) 0.0202(8) Uani 1 1 d .
O27 O 0.9435(3) 0.6605(2) 0.54652(13) 0.0242(8) Uani 1 1 d .
O13 O 0.6023(3) 0.9464(2) 0.15892(13) 0.0203(8) Uani 1 1 d .
O34 O 0.7671(3) 0.2914(3) 0.53017(14) 0.0297(9) Uani 1 1 d .
O4 O 0.1420(3) 0.9242(3) 0.13928(14) 0.0274(8) Uani 1 1 d .
O19 O 0.4393(3) 0.9790(3) 0.30057(14) 0.0307(9) Uani 1 1 d .
O15 O 0.5131(3) 0.7388(2) 0.13541(13) 0.0215(8) Uani 1 1 d .
O6 O 0.2217(3) 1.1520(3) 0.16603(15) 0.0346(9) Uani 1 1 d .
O14 O 0.5275(3) 0.8473(3) 0.04939(14) 0.0309(9) Uani 1 1 d .
O32 O 0.8342(3) 0.1739(3) 0.43557(14) 0.0339(10) Uani 1 1 d .
O29 O 1.0231(3) 0.5579(2) 0.45928(13) 0.0219(8) Uani 1 1 d .
O10 O 0.4883(3) 1.2333(3) 0.13804(16) 0.0396(10) Uani 1 1 d .
O30 O 0.7293(3) 0.5005(3) 0.53792(14) 0.0277(9) Uani 1 1 d .
O22 O 0.9316(3) 1.1195(3) 0.23594(15) 0.0350(10) Uani 1 1 d .
O17 O 0.4649(3) 0.5929(3) 0.20407(16) 0.0396(10) Uani 1 1 d .
O25 O 0.7350(3) 0.6770(3) 0.18953(15) 0.0327(9) Uani 1 1 d .
O35 O 0.6533(3) 0.3885(3) 0.62196(16) 0.0427(11) Uani 1 1 d .
O37 O 0.8757(3) 0.5431(3) 0.62752(14) 0.0304(9) Uani 1 1 d .
N3 N 0.1355(4) -0.0486(3) 0.36831(17) 0.0278(11) Uani 1 1 d .
N9 N 0.7051(4) 0.5578(3) -0.02179(18) 0.0284(10) Uani 1 1 d .
N4 N -0.0089(4) -0.0648(4) 0.30425(19) 0.0361(12) Uani 1 1 d .
H4 H -0.0519 -0.0881 0.2741 0.043 Uiso 1 1 calc R
N7 N 1.0075(4) 0.1472(3) 0.01424(18) 0.0275(10) Uani 1 1 d .
N1 N 0.5123(4) 0.3072(3) 0.3953(2) 0.0335(12) Uani 1 1 d .
N11 N 0.9051(5) 0.4438(4) 0.21366(18) 0.0385(13) Uani 1 1 d .
C8 C 0.2471(5) -0.0732(4) 0.3997(2) 0.0336(14) Uani 1 1 d .
H8A H 0.3115 -0.1000 0.3759 0.040 Uiso 1 1 calc R
H8B H 0.2168 -0.1316 0.4177 0.040 Uiso 1 1 calc R
O40 O 0.8220(4) 0.7501(3) 0.6945(2) 0.0618(14) Uani 1 1 d GU
H40A H 0.8933 0.7604 0.6799 0.093 Uiso 1 1 d G
H40B H 0.8010 0.8114 0.7098 0.093 Uiso 1 1 d G
C15 C 0.0973(5) -0.1007(4) 0.3201(2) 0.0315(14) Uani 1 1 d .
H15 H 0.1394 -0.1549 0.3002 0.038 Uiso 1 1 calc R
N5 N 0.3161(4) 0.1814(4) 0.61945(18) 0.0335(11) Uani 1 1 d .
C25 C 0.8685(5) 0.1647(4) 0.0176(2) 0.0279(13) Uani 1 1 d .
H25A H 0.8255 0.1128 0.0368 0.034 Uiso 1 1 calc R
H25B H 0.8264 0.1499 -0.0179 0.034 Uiso 1 1 calc R
C23 C 0.8058(5) 0.4061(4) 0.1232(2) 0.0276(13) Uani 1 1 d .
C27 C 0.7826(6) 0.4276(4) 0.1815(2) 0.0384(15) Uani 1 1 d .
H27A H 0.7381 0.4924 0.1901 0.046 Uiso 1 1 calc R
H27B H 0.7266 0.3660 0.1894 0.046 Uiso 1 1 calc R
C1 C 0.4350(5) 0.2037(4) 0.4636(2) 0.0297(13) Uani 1 1 d .
C30 C 1.0671(6) 0.1240(4) -0.0297(2) 0.0340(14) Uani 1 1 d .
H30 H 1.0292 0.1167 -0.0637 0.041 Uiso 1 1 calc R
N8 N 1.1888(5) 0.1129(4) -0.0174(2) 0.0435(15) Uani 1 1 d .
C21 C 0.8278(5) 0.4680(4) 0.0410(2) 0.0254(12) Uani 1 1 d .
C20 C 0.8483(4) 0.3627(4) 0.0166(2) 0.0234(12) Uani 1 1 d .
H20 H 0.8612 0.3479 -0.0193 0.028 Uiso 1 1 calc R
C14 C -0.0401(6) 0.0159(5) 0.3435(2) 0.0404(15) Uani 1 1 d .
H14 H -0.1100 0.0566 0.3423 0.048 Uiso 1 1 calc R
C35 C 1.0985(7) 0.5146(6) 0.2514(3) 0.065(2) Uani 1 1 d .
H35 H 1.1731 0.5629 0.2647 0.078 Uiso 1 1 calc R
C24 C 0.8289(5) 0.3014(4) 0.0980(2) 0.0294(13) Uani 1 1 d .
H24 H 0.8300 0.2457 0.1172 0.035 Uiso 1 1 calc R
C3 C 0.3126(5) 0.0223(4) 0.4401(2) 0.0266(12) Uani 1 1 d .
C31 C 0.6130(6) 0.6275(5) -0.0089(3) 0.0423(16) Uani 1 1 d .
H31 H 0.6140 0.6798 0.0221 0.051 Uiso 1 1 calc R
C13 C 0.0488(5) 0.0253(4) 0.3838(2) 0.0386(15) Uani 1 1 d .
H13 H 0.0515 0.0729 0.4164 0.046 Uiso 1 1 calc R
C22 C 0.8071(5) 0.4884(4) 0.0942(2) 0.0276(13) Uani 1 1 d .
H22 H 0.7938 0.5586 0.1108 0.033 Uiso 1 1 calc R
N2 N 0.4785(5) 0.3329(4) 0.3158(2) 0.0553(15) Uani 1 1 d .
H2 H 0.4443 0.3539 0.2891 0.066 Uiso 1 1 calc R
N12 N 1.0747(5) 0.4069(5) 0.2550(2) 0.0591(16) Uani 1 1 d .
H12A H 1.1282 0.3709 0.2692 0.071 Uiso 1 1 calc R
C7 C 0.4978(5) 0.3095(4) 0.4511(2) 0.0391(15) Uani 1 1 d .
H7A H 0.4457 0.3673 0.4645 0.047 Uiso 1 1 calc R
H7B H 0.5837 0.3279 0.4698 0.047 Uiso 1 1 calc R
C2 C 0.3710(5) 0.1171(4) 0.4252(2) 0.0305(13) Uani 1 1 d .
H2A H 0.3673 0.1227 0.3898 0.037 Uiso 1 1 calc R
C11 C 0.5830(6) 0.2740(5) 0.3158(3) 0.0439(17) Uani 1 1 d .
H11 H 0.6304 0.2502 0.2869 0.053 Uiso 1 1 calc R
C19 C 0.8499(5) 0.2802(4) 0.0448(2) 0.0238(12) Uani 1 1 d .
C29 C 1.2091(6) 0.1270(5) 0.0360(3) 0.0514(18) Uani 1 1 d .
H29 H 1.2866 0.1228 0.0551 0.062 Uiso 1 1 calc R
C26 C 0.8284(5) 0.5588(4) 0.0096(2) 0.0299(13) Uani 1 1 d .
H26A H 0.8470 0.6288 0.0339 0.036 Uiso 1 1 calc R
H26B H 0.8988 0.5528 -0.0141 0.036 Uiso 1 1 calc R
C10 C 0.6041(5) 0.2572(4) 0.3647(3) 0.0397(16) Uani 1 1 d .
H10 H 0.6685 0.2190 0.3762 0.048 Uiso 1 1 calc R
N10 N 0.5563(6) 0.5232(5) -0.0854(2) 0.0643(17) Uani 1 1 d .
H10A H 0.5125 0.4934 -0.1147 0.077 Uiso 1 1 calc R
O41 O 0.6213(6) 0.6156(4) 0.7757(2) 0.0830(17) Uani 1 1 d G
H41A H 0.6250 0.6713 0.8007 0.124 Uiso 1 1 d G
H41B H 0.5485 0.5758 0.7750 0.124 Uiso 1 1 d G
C32 C 0.5219(6) 0.6065(5) -0.0489(3) 0.0507(18) Uani 1 1 d .
H32 H 0.4482 0.6423 -0.0513 0.061 Uiso 1 1 calc R
C36 C 0.9571(7) 0.3672(5) 0.2334(2) 0.0465(17) Uani 1 1 d .
H36 H 0.9167 0.2964 0.2323 0.056 Uiso 1 1 calc R
C5 C 0.3775(5) 0.1011(5) 0.5313(2) 0.0358(14) Uani 1 1 d .
C12 C 0.4396(7) 0.3518(5) 0.3649(3) 0.0532(18) Uani 1 1 d .
H12 H 0.3708 0.3909 0.3758 0.064 Uiso 1 1 calc R
C4 C 0.3160(5) 0.0173(4) 0.4927(2) 0.0353(14) Uani 1 1 d .
H4A H 0.2752 -0.0451 0.5026 0.042 Uiso 1 1 calc R
C28 C 1.0945(5) 0.1481(5) 0.0555(2) 0.0450(16) Uani 1 1 d .
H28 H 1.0774 0.1612 0.0910 0.054 Uiso 1 1 calc R
C9 C 0.3791(6) 0.0927(5) 0.5889(2) 0.0490(17) Uani 1 1 d .
H9A H 0.3334 0.0225 0.5922 0.059 Uiso 1 1 calc R
H9B H 0.4689 0.0968 0.6030 0.059 Uiso 1 1 calc R
C33 C 0.6667(6) 0.4957(5) -0.0686(3) 0.0544(19) Uani 1 1 d .
H33 H 0.7114 0.4412 -0.0867 0.065 Uiso 1 1 calc R
C6 C 0.4377(5) 0.1942(4) 0.5160(2) 0.0349(14) Uani 1 1 d .
H6 H 0.4806 0.2513 0.5416 0.042 Uiso 1 1 calc R
C34 C 0.9942(7) 0.5367(5) 0.2252(3) 0.058(2) Uani 1 1 d .
H34 H 0.9833 0.6038 0.2161 0.069 Uiso 1 1 calc R
N6 N 0.1722(6) 0.2863(5) 0.6436(3) 0.073(2) Uani 1 1 d .
H6A H 0.0985 0.3122 0.6464 0.088 Uiso 1 1 calc R
C18 C 0.1966(6) 0.2022(6) 0.6099(3) 0.0516(18) Uani 1 1 d .
H18 H 0.1380 0.1622 0.5827 0.062 Uiso 1 1 calc R
C16 C 0.3745(9) 0.2598(7) 0.6600(3) 0.0870(19) Uani 1 1 d .
H16 H 0.4594 0.2657 0.6751 0.104 Uiso 1 1 calc R
C17 C 0.2847(9) 0.3261(7) 0.6738(3) 0.0870(19) Uani 1 1 d U
H17 H 0.2969 0.3895 0.6998 0.104 Uiso 1 1 calc R
H8 H 1.244(6) 0.102(5) -0.034(2) 0.05(2) Uiso 1 1 d .
O42 O 0.167(2) 0.393(2) 0.1287(9) 0.152(11) Uani 0.30 1 d P
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'
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
O26 Mo4 Mo3 131.78(12) . .
O26 Mo4 O7 80.99(13) . .
O26 Mo4 O8 95.90(14) . .
O26 Mo4 O13 157.11(13) . .
O26 Mo4 O15 95.79(14) . .
O7 Mo4 Mo3 86.53(7) . .
O8 Mo4 Mo3 35.88(8) . .
O8 Mo4 O7 77.84(12) . .
O8 Mo4 O13 79.51(12) . .
O13 Mo4 Mo3 47.38(9) . .
O13 Mo4 O7 76.12(11) . .
O15 Mo4 Mo3 126.56(9) . .
O15 Mo4 O7 77.42(12) . .
O15 Mo4 O8 150.52(13) . .
O15 Mo4 O13 79.22(12) . .
O14 Mo4 Mo3 89.58(11) . .
O14 Mo4 O26 105.19(16) . .
O14 Mo4 O7 173.80(14) . .
O14 Mo4 O8 101.71(15) . .
O14 Mo4 O13 97.70(14) . .
O14 Mo4 O15 101.17(15) . .
O16 Mo5 O3 101.74(15) . .
O16 Mo5 O18 97.35(14) . .
O16 Mo5 O7 95.86(15) . .
O16 Mo5 O15 165.64(13) . .
O16 Mo5 O17 106.00(19) . .
O3 Mo5 O18 147.66(14) . .
O3 Mo5 O7 78.01(13) . .
O3 Mo5 O15 84.15(12) . .
O18 Mo5 O7 74.26(12) . .
O18 Mo5 O15 71.91(11) . .
O7 Mo5 O15 72.36(11) . .
O17 Mo5 O3 98.39(16) . .
O17 Mo5 O18 101.12(15) . .
O17 Mo5 O7 158.10(15) . .
O17 Mo5 O15 85.82(15) . .
O20 Mo6 O18 96.65(14) . .
O20 Mo6 O7 155.93(13) . .
O20 Mo6 O9 97.53(14) . .
O20 Mo6 O13 80.69(13) . .
O18 Mo6 O7 76.96(12) . .
O18 Mo6 O13 77.25(12) . .
O7 Mo6 O13 75.27(10) . .
O9 Mo6 O18 148.46(13) . .
O9 Mo6 O7 78.64(12) . .
O9 Mo6 O13 77.45(12) . .
O19 Mo6 O20 105.00(16) . .
O19 Mo6 O18 100.18(15) . .
O19 Mo6 O7 98.99(14) . .
O19 Mo6 O9 103.11(15) . .
O19 Mo6 O13 174.07(13) . .
O24 Mo8 O23 102.22(14) . .
O24 Mo8 O18 162.40(15) . .
O24 Mo8 O13 94.38(14) . .
O24 Mo8 O15 93.27(14) . .
O23 Mo8 O18 85.91(12) . .
O23 Mo8 O13 77.34(13) . .
O23 Mo8 O15 147.32(13) . .
O18 Mo8 O13 71.96(11) . .
O15 Mo8 O18 72.42(11) . .
O15 Mo8 O13 72.88(11) . .
O25 Mo8 O24 105.15(17) . .
O25 Mo8 O23 101.76(16) . .
O25 Mo8 O18 88.13(14) . .
O25 Mo8 O13 160.09(14) . .
O25 Mo8 O15 101.66(14) . .
O5 Mo2 O7 91.77(15) . .
O5 Mo2 O9 96.13(15) . .
O5 Mo2 O8 161.34(16) . .
O5 Mo2 O4 102.24(15) . .
O9 Mo2 O7 73.27(11) . .
O9 Mo2 O8 71.46(12) . .
O8 Mo2 O7 71.57(11) . .
O4 Mo2 O7 77.57(13) . .
O4 Mo2 O9 145.83(13) . .
O4 Mo2 O8 82.79(12) . .
O6 Mo2 O5 104.93(17) . .
O6 Mo2 O7 162.59(14) . .
O6 Mo2 O9 99.58(14) . .
O6 Mo2 O8 91.16(14) . .
O6 Mo2 O4 103.09(16) . .
O3 Mo1 O26 77.04(13) . .
O3 Mo1 O7 72.71(11) . .
O1 Mo1 O3 97.87(16) . .
O1 Mo1 O26 166.19(14) . .
O1 Mo1 O7 97.10(13) . .
O1 Mo1 O2 105.10(16) . .
O1 Mo1 O4 100.38(15) . .
O26 Mo1 O7 69.17(10) . .
O2 Mo1 O3 101.54(16) . .
O2 Mo1 O26 88.57(13) . .
O2 Mo1 O7 157.68(13) . .
O2 Mo1 O4 102.98(17) . .
O4 Mo1 O3 144.25(12) . .
O4 Mo1 O26 77.98(13) . .
O4 Mo1 O7 74.71(12) . .
O12 Mo3 Mo4 118.48(10) . .
O12 Mo3 O9 83.16(12) . .
O12 Mo3 O8 145.89(14) . .
O12 Mo3 O13 77.00(12) . .
O11 Mo3 Mo4 83.16(11) . .
O11 Mo3 O12 101.15(16) . .
O11 Mo3 O9 161.14(14) . .
O11 Mo3 O8 96.12(14) . .
O11 Mo3 O13 91.96(15) . .
O11 Mo3 O10 105.31(19) . .
O9 Mo3 Mo4 78.72(7) . .
O9 Mo3 O13 70.95(11) . .
O8 Mo3 Mo4 35.08(9) . .
O8 Mo3 O9 71.79(11) . .
O8 Mo3 O13 73.19(12) . .
O13 Mo3 Mo4 41.49(7) . .
O10 Mo3 Mo4 137.06(12) . .
O10 Mo3 O12 101.38(16) . .
O10 Mo3 O9 91.62(15) . .
O10 Mo3 O8 102.09(15) . .
O10 Mo3 O13 162.57(15) . .
O23 Mo7 O12 146.33(12) . .
O23 Mo7 O20 76.46(12) . .
O23 Mo7 O13 75.54(12) . .
O12 Mo7 O20 77.51(13) . .
O12 Mo7 O13 75.76(11) . .
O21 Mo7 O23 100.79(15) . .
O21 Mo7 O12 97.97(16) . .
O21 Mo7 O20 163.18(14) . .
O21 Mo7 O13 93.08(14) . .
O20 Mo7 O13 70.13(11) . .
O22 Mo7 O23 100.74(16) . .
O22 Mo7 O12 100.92(15) . .
O22 Mo7 O21 105.31(17) . .
O22 Mo7 O20 91.48(14) . .
O22 Mo7 O13 161.61(14) . .
O28 Mo9 O31 101.58(16) . .
O28 Mo9 O27 101.56(16) . .
O28 Mo9 O29 175.48(13) . 2_766
O28 Mo9 O29 99.73(15) . .
O28 Mo9 O30 104.47(16) . .
O31 Mo9 O29 77.63(13) . 2_766
O31 Mo9 O29 78.47(11) . .
O27 Mo9 O31 149.65(14) . .
O27 Mo9 O29 78.50(12) . .
O27 Mo9 O29 77.75(12) . 2_766
O29 Mo9 O29 75.76(13) . 2_766
O30 Mo9 O31 96.16(13) . .
O30 Mo9 O27 96.78(14) . .
O30 Mo9 O29 80.04(14) . 2_766
O30 Mo9 O29 155.79(16) . .
O36 Mo11 O34 98.89(16) . .
O36 Mo11 O29 92.27(14) . 2_766
O36 Mo11 O30 162.74(13) . .
O36 Mo11 O37 98.49(16) . .
O34 Mo11 O29 74.53(11) . 2_766
O34 Mo11 O30 77.59(14) . .
O30 Mo11 O29 70.48(11) . 2_766
O35 Mo11 O36 105.60(18) . .
O35 Mo11 O34 102.17(16) . .
O35 Mo11 O29 162.13(17) . 2_766
O35 Mo11 O30 91.65(17) . .
O35 Mo11 O37 102.04(15) . .
O37 Mo11 O34 145.01(14) . .
O37 Mo11 O29 74.65(11) . 2_766
O37 Mo11 O30 76.84(14) . .
O38 Mo12 O31 101.96(14) . .
O38 Mo12 O27 87.64(15) . 2_766
O38 Mo12 O29 159.79(16) . .
O38 Mo12 O37 100.34(15) . 2_766
O39 Mo12 O38 104.05(19) . .
O39 Mo12 O31 99.28(15) . .
O39 Mo12 O27 166.86(14) . 2_766
O39 Mo12 O29 96.11(15) . .
O39 Mo12 O37 100.48(16) . 2_766
O31 Mo12 O27 71.99(13) . 2_766
O31 Mo12 O29 72.87(11) . .
O29 Mo12 O27 72.16(11) . 2_766
O37 Mo12 O31 145.46(14) 2_766 .
O37 Mo12 O27 82.98(14) 2_766 2_766
O37 Mo12 O29 77.08(12) 2_766 .
O33 Mo10 O31 166.51(13) . .
O33 Mo10 O27 97.97(15) . 2_766
O33 Mo10 O34 100.80(17) . .
O33 Mo10 O29 96.67(15) . 2_766
O27 Mo10 O31 72.04(13) 2_766 .
O27 Mo10 O29 72.81(11) 2_766 2_766
O34 Mo10 O31 84.12(13) . .
O34 Mo10 O27 146.12(13) . 2_766
O34 Mo10 O29 77.18(11) . 2_766
O32 Mo10 O33 104.15(17) . .
O32 Mo10 O31 87.12(15) . .
O32 Mo10 O27 102.21(14) . 2_766
O32 Mo10 O34 100.20(15) . .
O32 Mo10 O29 159.10(16) . 2_766
O29 Mo10 O31 72.01(11) 2_766 .
Mo5 O3 Mo1 117.18(15) . .
Mo4 O26 Mo1 117.66(16) . .
Mo8 O23 Mo7 115.64(18) . .
Mo3 O12 Mo7 115.20(15) . .
Mo6 O20 Mo7 116.15(16) . .
Mo9 O31 Mo12 109.99(13) . .
Mo9 O31 Mo10 110.90(15) . .
Mo12 O31 Mo10 103.07(14) . .
Mo5 O18 Mo8 104.55(13) . .
Mo6 O18 Mo5 109.09(15) . .
Mo6 O18 Mo8 111.02(13) . .
Mo4 O7 Mo1 92.14(11) . .
Mo5 O7 Mo4 98.12(11) . .
Mo5 O7 Mo2 163.06(14) . .
Mo5 O7 Mo1 86.99(9) . .
Mo6 O7 Mo4 103.56(11) . .
Mo6 O7 Mo5 92.77(13) . .
Mo6 O7 Mo2 91.00(10) . .
Mo6 O7 Mo1 164.16(14) . .
Mo2 O7 Mo4 97.03(12) . .
Mo2 O7 Mo1 84.91(11) . .
Mo6 O9 Mo2 109.87(13) . .
Mo6 O9 Mo3 112.00(13) . .
Mo2 O9 Mo3 103.25(14) . .
Mo4 O8 Mo2 111.23(13) . .
Mo4 O8 Mo3 109.04(15) . .
Mo3 O8 Mo2 103.55(13) . .
Mo9 O27 Mo12 110.68(14) . 2_766
Mo9 O27 Mo10 110.16(15) . 2_766
Mo10 O27 Mo12 103.15(14) 2_766 2_766
Mo4 O13 Mo6 105.03(11) . .
Mo4 O13 Mo8 92.45(10) . .
Mo4 O13 Mo3 91.13(12) . .
Mo4 O13 Mo7 161.95(15) . .
Mo6 O13 Mo7 93.00(11) . .
Mo8 O13 Mo6 96.42(12) . .
Mo8 O13 Mo3 164.87(14) . .
Mo8 O13 Mo7 86.25(11) . .
Mo3 O13 Mo6 96.84(11) . .
Mo3 O13 Mo7 85.80(9) . .
Mo10 O34 Mo11 117.34(15) . .
Mo2 O4 Mo1 117.10(18) . .
Mo4 O15 Mo5 109.66(13) . .
Mo4 O15 Mo8 109.49(13) . .
Mo8 O15 Mo5 102.30(14) . .
Mo9 O29 Mo9 104.24(13) . 2_766
Mo9 O29 Mo11 164.13(17) . 2_766
Mo9 O29 Mo11 91.62(11) 2_766 2_766
Mo9 O29 Mo12 92.27(10) . .
Mo9 O29 Mo10 92.15(11) . 2_766
Mo12 O29 Mo9 96.53(11) . 2_766
Mo12 O29 Mo11 85.72(10) . 2_766
Mo12 O29 Mo10 164.65(16) . 2_766
Mo10 O29 Mo9 96.62(12) 2_766 2_766
Mo10 O29 Mo11 86.02(9) 2_766 2_766
Mo9 O30 Mo11 117.85(16) . .
Mo12 O37 Mo11 116.64(16) 2_766 .
C15 N3 C8 124.2(5) . .
C15 N3 C13 107.7(5) . .
C13 N3 C8 128.0(5) . .
C31 N9 C26 125.4(5) . .
C33 N9 C31 107.5(5) . .
C33 N9 C26 127.0(5) . .
C15 N4 H4 125.7 . .
C15 N4 C14 108.7(5) . .
C14 N4 H4 125.7 . .
C30 N7 C25 125.6(5) . .
C30 N7 C28 108.1(5) . .
C28 N7 C25 126.3(5) . .
C10 N1 C7 126.7(6) . .
C12 N1 C7 125.5(5) . .
C12 N1 C10 107.8(5) . .
C36 N11 C27 125.5(5) . .
C36 N11 C34 107.0(6) . .
C34 N11 C27 127.2(6) . .
N3 C8 H8A 108.6 . .
N3 C8 H8B 108.6 . .
N3 C8 C3 114.6(4) . .
H8A C8 H8B 107.6 . .
C3 C8 H8A 108.6 . .
C3 C8 H8B 108.6 . .
H40A O40 H40B 109.5 . .
N3 C15 H15 125.2 . .
N4 C15 N3 109.5(5) . .
N4 C15 H15 125.2 . .
C18 N5 C9 125.5(5) . .
C18 N5 C16 108.6(6) . .
C16 N5 C9 125.7(6) . .
N7 C25 H25A 108.9 . .
N7 C25 H25B 108.9 . .
N7 C25 C19 113.2(4) . .
H25A C25 H25B 107.8 . .
C19 C25 H25A 108.9 . .
C19 C25 H25B 108.9 . .
C24 C23 C27 119.6(5) . .
C22 C23 C27 121.5(5) . .
C22 C23 C24 118.9(5) . .
N11 C27 C23 111.2(4) . .
N11 C27 H27A 109.4 . .
N11 C27 H27B 109.4 . .
C23 C27 H27A 109.4 . .
C23 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
C2 C1 C7 123.5(5) . .
C6 C1 C7 117.5(5) . .
C6 C1 C2 119.0(5) . .
N7 C30 H30 125.7 . .
N8 C30 N7 108.6(6) . .
N8 C30 H30 125.7 . .
C30 N8 C29 109.6(5) . .
C30 N8 H8 131(5) . .
C29 N8 H8 120(5) . .
C20 C21 C26 120.5(5) . .
C22 C21 C20 118.9(5) . .
C22 C21 C26 120.6(5) . .
C21 C20 H20 119.5 . .
C19 C20 C21 121.0(5) . .
C19 C20 H20 119.5 . .
N4 C14 H14 126.6 . .
C13 C14 N4 106.9(5) . .
C13 C14 H14 126.6 . .
N12 C35 H35 126.8 . .
C34 C35 H35 126.8 . .
C34 C35 N12 106.4(6) . .
C23 C24 H24 119.8 . .
C19 C24 C23 120.4(5) . .
C19 C24 H24 119.8 . .
C2 C3 C8 121.3(5) . .
C4 C3 C8 119.9(5) . .
C4 C3 C2 118.8(5) . .
N9 C31 H31 126.4 . .
C32 C31 N9 107.2(5) . .
C32 C31 H31 126.4 . .
N3 C13 H13 126.4 . .
C14 C13 N3 107.2(5) . .
C14 C13 H13 126.4 . .
C23 C22 H22 119.4 . .
C21 C22 C23 121.1(5) . .
C21 C22 H22 119.4 . .
C11 N2 H2 126.2 . .
C12 N2 H2 126.2 . .
C12 N2 C11 107.6(6) . .
C35 N12 H12A 125.5 . .
C36 N12 C35 109.0(7) . .
C36 N12 H12A 125.5 . .
N1 C7 C1 114.6(4) . .
N1 C7 H7A 108.6 . .
N1 C7 H7B 108.6 . .
C1 C7 H7A 108.6 . .
C1 C7 H7B 108.6 . .
H7A C7 H7B 107.6 . .
C1 C2 H2A 120.0 . .
C3 C2 C1 120.1(5) . .
C3 C2 H2A 120.0 . .
N2 C11 H11 126.3 . .
C10 C11 N2 107.4(5) . .
C10 C11 H11 126.3 . .
C20 C19 C25 120.7(5) . .
C20 C19 C24 119.7(5) . .
C24 C19 C25 119.6(5) . .
N8 C29 H29 127.1 . .
C28 C29 N8 105.7(6) . .
C28 C29 H29 127.1 . .
N9 C26 C21 114.5(4) . .
N9 C26 H26A 108.6 . .
N9 C26 H26B 108.6 . .
C21 C26 H26A 108.6 . .
C21 C26 H26B 108.6 . .
H26A C26 H26B 107.6 . .
N1 C10 H10 126.3 . .
C11 C10 N1 107.3(6) . .
C11 C10 H10 126.3 . .
C32 N10 H10A 125.7 . .
C33 N10 H10A 125.7 . .
C33 N10 C32 108.7(6) . .
H41A O41 H41B 109.5 . .
C31 C32 N10 107.4(6) . .
C31 C32 H32 126.3 . .
N10 C32 H32 126.3 . .
N11 C36 H36 125.4 . .
N12 C36 N11 109.2(5) . .
N12 C36 H36 125.4 . .
C4 C5 C9 120.9(5) . .
C4 C5 C6 118.2(5) . .
C6 C5 C9 120.9(5) . .
N1 C12 N2 109.8(6) . .
N1 C12 H12 125.1 . .
N2 C12 H12 125.1 . .
C3 C4 C5 122.5(5) . .
C3 C4 H4A 118.8 . .
C5 C4 H4A 118.8 . .
N7 C28 H28 126.0 . .
C29 C28 N7 108.1(6) . .
C29 C28 H28 126.0 . .
N5 C9 C5 110.5(5) . .
N5 C9 H9A 109.5 . .
N5 C9 H9B 109.5 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
N9 C33 H33 125.4 . .
N10 C33 N9 109.2(6) . .
N10 C33 H33 125.4 . .
C1 C6 C5 121.4(5) . .
C1 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
N11 C34 H34 125.8 . .
C35 C34 N11 108.4(7) . .
C35 C34 H34 125.8 . .
C18 N6 H6A 126.5 . .
C18 N6 C17 107.1(7) . .
C17 N6 H6A 126.5 . .
N5 C18 H18 125.1 . .
N6 C18 N5 109.9(6) . .
N6 C18 H18 125.1 . .
N5 C16 H16 127.3 . .
C17 C16 N5 105.4(8) . .
C17 C16 H16 127.3 . .
N6 C17 H17 125.6 . .
C16 C17 N6 108.9(8) . .
C16 C17 H17 125.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo4 Mo3 3.2146(6) .
Mo4 O26 1.743(3) .
Mo4 O7 2.376(3) .
Mo4 O8 1.954(3) .
Mo4 O13 2.130(3) .
Mo4 O15 1.946(3) .
Mo4 O14 1.694(3) .
Mo5 O16 1.693(3) .
Mo5 O3 1.897(3) .
Mo5 O18 1.990(3) .
Mo5 O7 2.272(3) .
Mo5 O15 2.341(3) .
Mo5 O17 1.716(4) .
Mo6 O20 1.740(3) .
Mo6 O18 1.965(3) .
Mo6 O7 2.177(3) .
Mo6 O9 1.944(3) .
Mo6 O13 2.376(3) .
Mo6 O19 1.692(3) .
Mo8 O24 1.704(3) .
Mo8 O23 1.897(3) .
Mo8 O18 2.299(3) .
Mo8 O13 2.345(3) .
Mo8 O15 2.014(3) .
Mo8 O25 1.692(4) .
Mo2 O5 1.701(3) .
Mo2 O7 2.354(3) .
Mo2 O9 2.007(3) .
Mo2 O8 2.331(3) .
Mo2 O4 1.906(3) .
Mo2 O6 1.691(4) .
Mo1 O3 1.927(4) .
Mo1 O1 1.697(3) .
Mo1 O26 2.317(3) .
Mo1 O7 2.466(3) .
Mo1 O2 1.699(3) .
Mo1 O4 1.909(3) .
Mo3 O12 1.903(3) .
Mo3 O11 1.695(3) .
Mo3 O9 2.327(3) .
Mo3 O8 1.993(3) .
Mo3 O13 2.366(3) .
Mo3 O10 1.705(4) .
Mo7 O23 1.930(3) .
Mo7 O12 1.934(3) .
Mo7 O21 1.700(3) .
Mo7 O20 2.320(3) .
Mo7 O13 2.393(3) .
Mo7 O22 1.689(3) .
Mo9 O28 1.677(4) .
Mo9 O31 1.957(3) .
Mo9 O27 1.956(3) .
Mo9 O29 2.128(3) .
Mo9 O29 2.420(3) 2_766
Mo9 O30 1.756(3) .
Mo11 O36 1.718(4) .
Mo11 O34 1.925(3) .
Mo11 O29 2.436(3) 2_766
Mo11 O30 2.297(4) .
Mo11 O35 1.691(3) .
Mo11 O37 1.916(3) .
Mo12 O38 1.701(3) .
Mo12 O39 1.694(4) .
Mo12 O31 1.984(3) .
Mo12 O27 2.359(4) 2_766
Mo12 O29 2.345(3) .
Mo12 O37 1.907(3) 2_766
Mo10 O33 1.701(4) .
Mo10 O31 2.358(4) .
Mo10 O27 1.982(3) 2_766
Mo10 O34 1.897(3) .
Mo10 O32 1.697(3) .
Mo10 O29 2.349(3) 2_766
O27 Mo12 2.359(4) 2_766
O27 Mo10 1.982(3) 2_766
O29 Mo9 2.420(3) 2_766
O29 Mo11 2.436(3) 2_766
O29 Mo10 2.349(3) 2_766
O37 Mo12 1.907(3) 2_766
N3 C8 1.471(7) .
N3 C15 1.311(6) .
N3 C13 1.375(6) .
N9 C31 1.370(7) .
N9 C26 1.473(6) .
N9 C33 1.323(7) .
N4 H4 0.8600 .
N4 C15 1.306(7) .
N4 C14 1.364(6) .
N7 C25 1.476(6) .
N7 C30 1.314(6) .
N7 C28 1.357(7) .
N1 C7 1.452(7) .
N1 C10 1.386(6) .
N1 C12 1.303(8) .
N11 C27 1.451(7) .
N11 C36 1.320(8) .
N11 C34 1.374(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C3 1.499(7) .
O40 H40A 0.8499 .
O40 H40B 0.8499 .
C15 H15 0.9300 .
N5 C9 1.467(7) .
N5 C18 1.310(7) .
N5 C16 1.356(8) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C25 C19 1.520(6) .
C23 C27 1.512(7) .
C23 C24 1.398(7) .
C23 C22 1.385(7) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C1 C7 1.506(7) .
C1 C2 1.401(7) .
C1 C6 1.378(8) .
C30 H30 0.9300 .
C30 N8 1.308(8) .
N8 C29 1.361(8) .
N8 H8 0.74(5) .
C21 C20 1.392(6) .
C21 C22 1.379(7) .
C21 C26 1.517(7) .
C20 H20 0.9300 .
C20 C19 1.374(7) .
C14 H14 0.9300 .
C14 C13 1.334(8) .
C35 H35 0.9300 .
C35 N12 1.364(8) .
C35 C34 1.328(10) .
C24 H24 0.9300 .
C24 C19 1.380(7) .
C3 C2 1.398(6) .
C3 C4 1.370(7) .
C31 H31 0.9300 .
C31 C32 1.329(8) .
C13 H13 0.9300 .
C22 H22 0.9300 .
N2 H2 0.8600 .
N2 C11 1.372(8) .
N2 C12 1.332(8) .
N12 H12A 0.8600 .
N12 C36 1.313(7) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C2 H2A 0.9300 .
C11 H11 0.9300 .
C11 C10 1.332(8) .
C29 H29 0.9300 .
C29 C28 1.339(7) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C10 H10 0.9300 .
N10 H10A 0.8600 .
N10 C32 1.356(8) .
N10 C33 1.304(8) .
O41 H41A 0.8500 .
O41 H41B 0.8500 .
C32 H32 0.9300 .
C36 H36 0.9300 .
C5 C4 1.376(7) .
C5 C9 1.511(8) .
C5 C6 1.391(7) .
C12 H12 0.9300 .
C4 H4A 0.9300 .
C28 H28 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C33 H33 0.9300 .
C6 H6 0.9300 .
C34 H34 0.9300 .
N6 H6A 0.8600 .
N6 C18 1.287(8) .
N6 C17 1.356(9) .
C18 H18 0.9300 .
C16 H16 0.9300 .
C16 C17 1.327(10) .
C17 H17 0.9300 .
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
N2 H2 O41 0.86 1.90 2.752(9) 172.2 2_666
N12 H12A O40 0.86 2.03 2.830(8) 155.1 2_766
O41 H41B O17 0.85 2.27 2.814(6) 122.0 2_666
