#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/69/1516949.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_1516949
loop_
_publ_author_name
'Jia Gu'
'Xuee Jiang'
'Zhanhua Su'
'Zhifeng Zhao'
'Baibin Zhou'
_publ_section_title
;
 Self-assembly of gamma-octamolybdate-based frameworks decorated by
 1,3-bis(4-pyridyl)propane through covalent bond
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              210
_journal_page_last               214
_journal_volume                  400
_journal_year                    2013
_chemical_formula_sum            'C39 H46 Mo8 N6 O26'
_chemical_formula_weight         1782.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6712(7)
_cell_length_b                   21.4989(14)
_cell_length_c                   22.9381(15)
_cell_measurement_reflns_used    6404
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.4
_cell_volume                     5225.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44293
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.254
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0286
_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)+(0.0292P)²+5.1580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                10385
_reflns_number_total             12858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-400-210-214-2.cif
_cod_data_source_block           g118_0m
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1516949
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.65179(3) 0.087879(13) 0.168741(12) 0.02413(7) Uani 1 1 d .
Mo2 Mo 0.81123(3) 0.112936(14) 0.294876(12) 0.02624(7) Uani 1 1 d .
Mo3 Mo 0.93468(3) 0.248332(13) 0.325984(11) 0.02293(7) Uani 1 1 d .
Mo4 Mo 1.11691(3) 0.362932(13) 0.232533(13) 0.02589(7) Uani 1 1 d .
Mo5 Mo 0.96070(3) 0.335726(13) 0.104143(12) 0.02411(7) Uani 1 1 d .
Mo6 Mo 0.83553(3) 0.200105(13) 0.074972(11) 0.02289(7) Uani 1 1 d .
Mo7 Mo 1.04264(3) 0.214101(12) 0.202137(11) 0.01987(6) Uani 1 1 d .
Mo8 Mo 0.72634(3) 0.236853(12) 0.198417(11) 0.01873(6) Uani 1 1 d .
O1 O 0.6702(3) 0.04131(11) 0.10881(10) 0.0375(6) Uani 1 1 d .
O2 O 0.5321(2) 0.05467(12) 0.20000(11) 0.0394(6) Uani 1 1 d .
O3 O 0.7942(2) 0.06818(10) 0.21940(10) 0.0274(5) Uani 1 1 d .
O4 O 0.6982(3) 0.07336(13) 0.32560(11) 0.0460(7) Uani 1 1 d .
O5 O 0.9502(3) 0.08058(12) 0.32441(11) 0.0410(6) Uani 1 1 d .
O6 O 0.8103(2) 0.18799(11) 0.34098(9) 0.0278(5) Uani 1 1 d .
O7 O 1.0632(2) 0.21146(12) 0.36315(10) 0.0348(6) Uani 1 1 d .
O8 O 0.9061(2) 0.30993(12) 0.36952(10) 0.0364(6) Uani 1 1 d .
O9 O 1.0219(2) 0.28686(10) 0.26584(9) 0.0240(5) Uani 1 1 d .
O10 O 1.0915(3) 0.41118(12) 0.28902(12) 0.0414(6) Uani 1 1 d .
O11 O 1.2393(2) 0.39523(13) 0.20130(12) 0.0428(7) Uani 1 1 d .
O12 O 0.9729(2) 0.38340(10) 0.17929(10) 0.0277(5) Uani 1 1 d .
O13 O 1.0742(2) 0.37443(12) 0.07260(11) 0.0370(6) Uani 1 1 d .
O14 O 0.8219(2) 0.36909(12) 0.07562(11) 0.0361(6) Uani 1 1 d .
O15 O 0.9606(2) 0.26052(11) 0.05956(9) 0.0288(5) Uani 1 1 d .
O16 O 0.7101(2) 0.23658(12) 0.03605(10) 0.0370(6) Uani 1 1 d .
O17 O 0.8670(3) 0.13766(12) 0.03279(10) 0.0364(6) Uani 1 1 d .
O18 O 0.7462(2) 0.16429(10) 0.13492(9) 0.0226(5) Uani 1 1 d .
O19 O 0.6578(2) 0.16541(10) 0.23037(9) 0.0235(5) Uani 1 1 d .
O20 O 0.9099(2) 0.18597(10) 0.24628(9) 0.0207(4) Uani 1 1 d .
O21 O 0.7631(2) 0.28141(10) 0.26163(9) 0.0252(5) Uani 1 1 d .
O22 O 1.1733(2) 0.18050(11) 0.23895(10) 0.0308(5) Uani 1 1 d .
O23 O 0.8594(2) 0.26418(9) 0.15414(9) 0.0200(4) Uani 1 1 d .
O24 O 1.0090(2) 0.16801(10) 0.13945(9) 0.0255(5) Uani 1 1 d .
O25 O 0.5975(2) 0.27265(11) 0.16168(10) 0.0295(5) Uani 1 1 d .
O26 O 1.1082(2) 0.28600(10) 0.16940(9) 0.0248(5) Uani 1 1 d .
N1 N 1.2711(3) 0.31555(13) 0.29397(12) 0.0273(6) Uani 1 1 d .
N2 N 0.4954(3) 0.14047(13) 0.11181(12) 0.0270(6) Uani 1 1 d .
N3 N 0.7493(4) 0.00248(19) 1.00847(16) 0.0614(11) Uani 1 1 d .
N4 N 1.2720(3) 0.08146(14) 0.72928(16) 0.0423(8) Uani 1 1 d .
N5 N 1.0202(3) 0.16625(17) 0.55774(16) 0.0493(9) Uani 1 1 d .
N6 N 0.2493(4) 0.1220(2) 0.3536(2) 0.0652(12) Uani 1 1 d .
C1 C 1.2634(3) 0.31559(18) 0.35184(15) 0.0337(8) Uani 1 1 d .
H1 H 1.1927 0.3332 0.3655 0.040 Uiso 1 1 calc R
C2 C 1.3557(4) 0.29073(18) 0.39184(15) 0.0364(9) Uani 1 1 d .
H2 H 1.3473 0.2926 0.4317 0.044 Uiso 1 1 calc R
C3 C 1.4612(3) 0.26292(17) 0.37360(15) 0.0311(8) Uani 1 1 d .
C4 C 1.4683(4) 0.26197(19) 0.31382(16) 0.0389(9) Uani 1 1 d .
H4 H 1.5370 0.2434 0.2993 0.047 Uiso 1 1 calc R
C5 C 1.3732(3) 0.28876(18) 0.27540(15) 0.0345(8) Uani 1 1 d .
H5 H 1.3803 0.2882 0.2354 0.041 Uiso 1 1 calc R
C6 C 1.5618(3) 0.23462(18) 0.41653(16) 0.0359(8) Uani 1 1 d .
H6A H 1.6176 0.2103 0.3950 0.043 Uiso 1 1 calc R
H6B H 1.5224 0.2063 0.4418 0.043 Uiso 1 1 calc R
C7 C 0.4021(3) 0.17147(17) 0.13318(15) 0.0308(8) Uani 1 1 d .
H7 H 0.3956 0.1688 0.1732 0.037 Uiso 1 1 calc R
C8 C 0.3153(3) 0.20712(17) 0.09863(16) 0.0333(8) Uani 1 1 d .
H8 H 0.2522 0.2280 0.1155 0.040 Uiso 1 1 calc R
C9 C 0.3220(3) 0.21191(17) 0.03850(15) 0.0320(8) Uani 1 1 d .
C10 C 0.4174(4) 0.17862(19) 0.01663(16) 0.0387(9) Uani 1 1 d .
H10 H 0.4247 0.1794 -0.0234 0.046 Uiso 1 1 calc R
C11 C 0.5010(4) 0.14464(18) 0.05382(15) 0.0364(9) Uani 1 1 d .
H11 H 0.5650 0.1234 0.0381 0.044 Uiso 1 1 calc R
C12 C 0.2346(3) 0.25248(18) -0.00069(17) 0.0368(9) Uani 1 1 d .
H12A H 0.2849 0.2800 -0.0220 0.044 Uiso 1 1 calc R
H12B H 0.1873 0.2782 0.0237 0.044 Uiso 1 1 calc R
C13 C 0.1411(3) 0.21837(17) -0.04493(16) 0.0346(8) Uani 1 1 d .
H13A H 0.0863 0.1925 -0.0243 0.042 Uiso 1 1 calc R
H13B H 0.1865 0.1917 -0.0693 0.042 Uiso 1 1 calc R
C14 C 0.6726(6) 0.0240(3) 0.9634(2) 0.0767(17) Uani 1 1 d .
H14 H 0.6063 0.0500 0.9703 0.092 Uiso 1 1 calc R
C15 C 0.6889(5) 0.0087(2) 0.90673(19) 0.0554(12) Uani 1 1 d .
H15 H 0.6345 0.0245 0.8755 0.067 Uiso 1 1 calc R
C16 C 0.7865(4) -0.03027(16) 0.89632(16) 0.0331(8) Uani 1 1 d .
C17 C 0.8632(5) -0.0541(2) 0.94399(19) 0.0563(12) Uani 1 1 d .
H17 H 0.9284 -0.0814 0.9384 0.068 Uiso 1 1 calc R
C18 C 0.8418(5) -0.0368(3) 0.9998(2) 0.0666(14) Uani 1 1 d .
H18 H 0.8929 -0.0529 1.0320 0.080 Uiso 1 1 calc R
C19 C 0.8054(4) -0.04738(18) 0.83503(16) 0.0369(9) Uani 1 1 d .
H19A H 0.7385 -0.0287 0.8084 0.044 Uiso 1 1 calc R
H19B H 0.7981 -0.0922 0.8308 0.044 Uiso 1 1 calc R
C20 C 0.9328(4) -0.02690(18) 0.81701(17) 0.0377(9) Uani 1 1 d .
H20A H 0.9998 -0.0423 0.8456 0.045 Uiso 1 1 calc R
H20B H 0.9437 -0.0454 0.7794 0.045 Uiso 1 1 calc R
C21 C 0.9449(4) 0.04354(18) 0.81233(19) 0.0422(10) Uani 1 1 d .
H21A H 0.8701 0.0602 0.7895 0.051 Uiso 1 1 calc R
H21B H 0.9510 0.0618 0.8512 0.051 Uiso 1 1 calc R
C22 C 1.0595(4) 0.06063(17) 0.78367(18) 0.0391(9) Uani 1 1 d .
C23 C 1.0549(4) 0.0582(2) 0.72320(19) 0.0458(10) Uani 1 1 d .
H23 H 0.9793 0.0492 0.7002 0.055 Uiso 1 1 calc R
C24 C 1.1620(4) 0.0690(2) 0.6972(2) 0.0499(11) Uani 1 1 d .
H24 H 1.1581 0.0677 0.6565 0.060 Uiso 1 1 calc R
C25 C 1.2792(4) 0.08456(18) 0.7871(2) 0.0484(11) Uani 1 1 d .
H25 H 1.3562 0.0934 0.8089 0.058 Uiso 1 1 calc R
C26 C 1.1737(4) 0.07484(18) 0.81569(19) 0.0446(10) Uani 1 1 d .
H26 H 1.1797 0.0779 0.8564 0.053 Uiso 1 1 calc R
C27 C 0.9413(5) 0.1341(2) 0.58669(18) 0.0519(12) Uani 1 1 d .
H27 H 0.9343 0.1440 0.6257 0.062 Uiso 1 1 calc R
C28 C 0.8701(4) 0.0868(2) 0.56037(18) 0.0461(10) Uani 1 1 d .
H28 H 0.8161 0.0643 0.5814 0.055 Uiso 1 1 calc R
C29 C 0.8791(3) 0.07248(18) 0.50140(16) 0.0351(8) Uani 1 1 d .
C30 C 0.9611(4) 0.1079(2) 0.47257(18) 0.0439(10) Uani 1 1 d .
H30 H 0.9693 0.0998 0.4334 0.053 Uiso 1 1 calc R
C31 C 1.0301(4) 0.1547(2) 0.5014(2) 0.0529(11) Uani 1 1 d .
H31 H 1.0840 0.1786 0.4815 0.063 Uiso 1 1 calc R
C32 C 0.7928(4) 0.02603(18) 0.46901(19) 0.0417(9) Uani 1 1 d .
H32A H 0.7853 -0.0105 0.4932 0.050 Uiso 1 1 calc R
H32B H 0.8261 0.0132 0.4333 0.050 Uiso 1 1 calc R
C33 C 0.6640(3) 0.05658(17) 0.45407(15) 0.0325(8) Uani 1 1 d .
H33A H 0.6342 0.0707 0.4902 0.039 Uiso 1 1 calc R
H33B H 0.6737 0.0929 0.4299 0.039 Uiso 1 1 calc R
C34 C 0.5647(3) 0.01423(16) 0.42191(15) 0.0313(8) Uani 1 1 d .
H34A H 0.5999 -0.0064 0.3899 0.038 Uiso 1 1 calc R
H34B H 0.5412 -0.0175 0.4487 0.038 Uiso 1 1 calc R
C35 C 0.4500(3) 0.05009(16) 0.39799(15) 0.0292(7) Uani 1 1 d .
C36 C 0.3881(4) 0.0890(2) 0.43326(18) 0.0446(10) Uani 1 1 d .
H36 H 0.4144 0.0909 0.4734 0.054 Uiso 1 1 calc R
C37 C 0.2889(4) 0.1246(2) 0.4098(2) 0.0551(12) Uani 1 1 d .
H37 H 0.2489 0.1509 0.4339 0.066 Uiso 1 1 calc R
C38 C 0.3070(6) 0.0859(3) 0.3183(2) 0.092(2) Uani 1 1 d .
H38 H 0.2782 0.0855 0.2784 0.110 Uiso 1 1 calc R
C39 C 0.4071(5) 0.0492(2) 0.3384(2) 0.0629(14) Uani 1 1 d .
H39 H 0.4459 0.0242 0.3128 0.075 Uiso 1 1 calc R
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'
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
O2 Mo1 O1 104.75(13) . .
O2 Mo1 O3 103.99(11) . .
O1 Mo1 O3 101.80(11) . .
O2 Mo1 O18 153.55(11) . .
O1 Mo1 O18 93.09(10) . .
O3 Mo1 O18 90.95(9) . .
O2 Mo1 O19 90.77(11) . .
O1 Mo1 O19 163.62(10) . .
O3 Mo1 O19 78.99(9) . .
O18 Mo1 O19 70.53(8) . .
O2 Mo1 N2 85.11(12) . .
O1 Mo1 N2 88.64(11) . .
O3 Mo1 N2 163.66(10) . .
O18 Mo1 N2 75.82(9) . .
O19 Mo1 N2 87.46(9) . .
O4 Mo2 O5 104.96(14) . .
O4 Mo2 O6 98.14(12) . .
O5 Mo2 O6 100.61(11) . .
O4 Mo2 O3 97.13(12) . .
O5 Mo2 O3 97.78(11) . .
O6 Mo2 O3 152.12(9) . .
O4 Mo2 O20 161.89(12) . .
O5 Mo2 O20 92.60(11) . .
O6 Mo2 O20 73.86(8) . .
O3 Mo2 O20 84.59(8) . .
O4 Mo2 O19 91.47(11) . .
O5 Mo2 O19 161.97(11) . .
O6 Mo2 O19 84.01(9) . .
O3 Mo2 O19 72.40(8) . .
O20 Mo2 O19 71.79(7) . .
O8 Mo3 O7 104.76(12) . .
O8 Mo3 O6 104.15(11) . .
O7 Mo3 O6 97.33(11) . .
O8 Mo3 O9 102.65(11) . .
O7 Mo3 O9 97.33(11) . .
O6 Mo3 O9 144.90(9) . .
O8 Mo3 O20 157.27(10) . .
O7 Mo3 O20 97.91(10) . .
O6 Mo3 O20 74.11(8) . .
O9 Mo3 O20 72.39(8) . .
O8 Mo3 O21 87.26(10) . .
O7 Mo3 O21 167.98(10) . .
O6 Mo3 O21 79.10(9) . .
O9 Mo3 O21 79.96(9) . .
O20 Mo3 O21 70.08(7) . .
O10 Mo4 O11 105.62(14) . .
O10 Mo4 O12 99.10(11) . .
O11 Mo4 O12 103.69(11) . .
O10 Mo4 O9 94.00(11) . .
O11 Mo4 O9 152.68(11) . .
O12 Mo4 O9 91.46(9) . .
O10 Mo4 O26 164.11(11) . .
O11 Mo4 O26 90.25(11) . .
O12 Mo4 O26 77.42(9) . .
O9 Mo4 O26 70.76(8) . .
O10 Mo4 N1 88.29(11) . .
O11 Mo4 N1 84.80(11) . .
O12 Mo4 N1 166.64(10) . .
O9 Mo4 N1 76.84(9) . .
O26 Mo4 N1 92.43(9) . .
O13 Mo5 O14 105.14(12) . .
O13 Mo5 O15 98.13(11) . .
O14 Mo5 O15 101.82(11) . .
O13 Mo5 O12 98.02(11) . .
O14 Mo5 O12 94.59(11) . .
O15 Mo5 O12 153.04(9) . .
O13 Mo5 O23 162.45(10) . .
O14 Mo5 O23 91.99(10) . .
O15 Mo5 O23 74.16(8) . .
O12 Mo5 O23 84.13(8) . .
O13 Mo5 O26 92.15(10) . .
O14 Mo5 O26 160.13(10) . .
O15 Mo5 O26 84.97(9) . .
O12 Mo5 O26 72.99(8) . .
O23 Mo5 O26 71.72(8) . .
O16 Mo6 O17 105.00(12) . .
O16 Mo6 O18 97.67(11) . .
O17 Mo6 O18 103.73(10) . .
O16 Mo6 O15 96.39(11) . .
O17 Mo6 O15 103.80(11) . .
O18 Mo6 O15 144.51(9) . .
O16 Mo6 O23 98.40(10) . .
O17 Mo6 O23 156.59(10) . .
O18 Mo6 O23 71.89(8) . .
O15 Mo6 O23 73.91(8) . .
O16 Mo6 O24 168.68(10) . .
O17 Mo6 O24 86.11(10) . .
O18 Mo6 O24 81.47(9) . .
O15 Mo6 O24 78.51(9) . .
O23 Mo6 O24 70.54(7) . .
O22 Mo7 O24 104.09(11) . .
O22 Mo7 O26 102.97(11) . .
O24 Mo7 O26 100.75(10) . .
O22 Mo7 O20 102.43(10) . .
O24 Mo7 O20 99.32(10) . .
O26 Mo7 O20 142.47(9) . .
O22 Mo7 O9 96.59(10) . .
O24 Mo7 O9 159.27(9) . .
O26 Mo7 O9 75.51(9) . .
O20 Mo7 O9 74.52(8) . .
O22 Mo7 O23 177.49(10) . .
O24 Mo7 O23 78.41(9) . .
O26 Mo7 O23 76.63(8) . .
O20 Mo7 O23 76.78(8) . .
O9 Mo7 O23 80.90(8) . .
O25 Mo8 O21 104.56(11) . .
O25 Mo8 O19 103.41(11) . .
O21 Mo8 O19 100.59(10) . .
O25 Mo8 O23 101.68(10) . .
O21 Mo8 O23 99.38(10) . .
O19 Mo8 O23 142.62(9) . .
O25 Mo8 O18 97.49(10) . .
O21 Mo8 O18 157.90(9) . .
O19 Mo8 O18 75.38(8) . .
O23 Mo8 O18 74.24(8) . .
O25 Mo8 O20 177.76(9) . .
O21 Mo8 O20 77.19(9) . .
O19 Mo8 O20 77.50(8) . .
O23 Mo8 O20 76.57(8) . .
O18 Mo8 O20 80.73(8) . .
Mo1 O3 Mo2 115.07(11) . .
Mo3 O6 Mo2 114.78(11) . .
Mo3 O9 Mo4 151.49(11) . .
Mo3 O9 Mo7 105.49(10) . .
Mo4 O9 Mo7 102.87(9) . .
Mo4 O12 Mo5 113.66(11) . .
Mo5 O15 Mo6 115.38(11) . .
Mo6 O18 Mo1 150.24(11) . .
Mo6 O18 Mo8 106.80(10) . .
Mo1 O18 Mo8 102.93(9) . .
Mo8 O19 Mo1 110.68(10) . .
Mo8 O19 Mo2 111.14(10) . .
Mo1 O19 Mo2 90.34(8) . .
Mo7 O20 Mo3 102.46(9) . .
Mo7 O20 Mo2 152.86(11) . .
Mo3 O20 Mo2 91.71(7) . .
Mo7 O20 Mo8 103.15(8) . .
Mo3 O20 Mo8 96.37(8) . .
Mo2 O20 Mo8 98.05(8) . .
Mo8 O21 Mo3 116.30(11) . .
Mo8 O23 Mo5 153.62(11) . .
Mo8 O23 Mo6 102.49(9) . .
Mo5 O23 Mo6 91.27(7) . .
Mo8 O23 Mo7 103.50(8) . .
Mo5 O23 Mo7 97.22(8) . .
Mo6 O23 Mo7 95.94(7) . .
Mo7 O24 Mo6 115.08(11) . .
Mo7 O26 Mo4 110.09(10) . .
Mo7 O26 Mo5 112.45(10) . .
Mo4 O26 Mo5 92.95(8) . .
C1 N1 C5 117.4(3) . .
C1 N1 Mo4 119.2(2) . .
C5 N1 Mo4 123.3(2) . .
C7 N2 C11 116.9(3) . .
C7 N2 Mo1 124.1(2) . .
C11 N2 Mo1 118.9(2) . .
C14 N3 C18 120.4(4) . .
C25 N4 C24 120.4(4) . .
C27 N5 C31 121.1(4) . .
C37 N6 C38 120.5(4) . .
N1 C1 C2 122.6(3) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C1 C2 C3 120.8(3) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C2 C3 C4 116.7(3) . .
C2 C3 C6 121.5(3) . .
C4 C3 C6 121.8(3) . .
C3 C4 C5 120.1(3) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
N1 C5 C4 122.4(3) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
C3 C6 C13 114.6(3) . 4_766
C3 C6 H6A 108.6 . .
C13 C6 H6A 108.6 4_766 .
C3 C6 H6B 108.6 . .
C13 C6 H6B 108.6 4_766 .
H6A C6 H6B 107.6 . .
N2 C7 C8 123.0(3) . .
N2 C7 H7 118.5 . .
C8 C7 H7 118.5 . .
C7 C8 C9 120.0(3) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 116.5(3) . .
C10 C9 C12 121.0(3) . .
C8 C9 C12 122.4(3) . .
C11 C10 C9 120.1(3) . .
C11 C10 H10 119.9 . .
C9 C10 H10 119.9 . .
N2 C11 C10 123.4(3) . .
N2 C11 H11 118.3 . .
C10 C11 H11 118.3 . .
C9 C12 C13 115.6(3) . .
C9 C12 H12A 108.4 . .
C13 C12 H12A 108.4 . .
C9 C12 H12B 108.4 . .
C13 C12 H12B 108.4 . .
H12A C12 H12B 107.4 . .
C12 C13 C6 109.9(3) . 4_465
C12 C13 H13A 109.7 . .
C6 C13 H13A 109.7 4_465 .
C12 C13 H13B 109.7 . .
C6 C13 H13B 109.7 4_465 .
H13A C13 H13B 108.2 . .
N3 C14 C15 121.3(5) . .
N3 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C14 C15 C16 119.5(5) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C15 C16 C17 118.4(4) . .
C15 C16 C19 120.2(4) . .
C17 C16 C19 121.4(4) . .
C18 C17 C16 119.1(4) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
N3 C18 C17 121.1(5) . .
N3 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C16 C19 C20 114.1(3) . .
C16 C19 H19A 108.7 . .
C20 C19 H19A 108.7 . .
C16 C19 H19B 108.7 . .
C20 C19 H19B 108.7 . .
H19A C19 H19B 107.6 . .
C21 C20 C19 112.9(3) . .
C21 C20 H20A 109.0 . .
C19 C20 H20A 109.0 . .
C21 C20 H20B 109.0 . .
C19 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C22 C21 C20 110.7(3) . .
C22 C21 H21A 109.5 . .
C20 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 108.1 . .
C26 C22 C23 117.8(4) . .
C26 C22 C21 122.3(4) . .
C23 C22 C21 119.7(4) . .
C24 C23 C22 119.9(4) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
N4 C24 C23 121.1(4) . .
N4 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
N4 C25 C26 120.9(4) . .
N4 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C22 C26 C25 119.8(4) . .
C22 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
N5 C27 C28 121.3(4) . .
N5 C27 H27 119.4 . .
C28 C27 H27 119.4 . .
C27 C28 C29 119.5(4) . .
C27 C28 H28 120.3 . .
C29 C28 H28 120.3 . .
C30 C29 C28 117.3(4) . .
C30 C29 C32 121.1(4) . .
C28 C29 C32 121.2(4) . .
C31 C30 C29 120.4(4) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
N5 C31 C30 120.3(4) . .
N5 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C29 C32 C33 108.0(3) . .
C29 C32 H32A 110.1 . .
C33 C32 H32A 110.1 . .
C29 C32 H32B 110.1 . .
C33 C32 H32B 110.1 . .
H32A C32 H32B 108.4 . .
C34 C33 C32 114.1(3) . .
C34 C33 H33A 108.7 . .
C32 C33 H33A 108.7 . .
C34 C33 H33B 108.7 . .
C32 C33 H33B 108.7 . .
H33A C33 H33B 107.6 . .
C35 C34 C33 111.3(3) . .
C35 C34 H34A 109.4 . .
C33 C34 H34A 109.4 . .
C35 C34 H34B 109.4 . .
C33 C34 H34B 109.4 . .
H34A C34 H34B 108.0 . .
C36 C35 C39 117.3(4) . .
C36 C35 C34 121.6(3) . .
C39 C35 C34 120.9(4) . .
C37 C36 C35 120.6(4) . .
C37 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
N6 C37 C36 120.6(4) . .
N6 C37 H37 119.7 . .
C36 C37 H37 119.7 . .
N6 C38 C39 122.2(5) . .
N6 C38 H38 118.9 . .
C39 C38 H38 118.9 . .
C38 C39 C35 118.7(5) . .
C38 C39 H39 120.7 . .
C35 C39 H39 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 1.694(2) .
Mo1 O1 1.730(2) .
Mo1 O3 1.849(2) .
Mo1 O18 2.121(2) .
Mo1 O19 2.182(2) .
Mo1 N2 2.292(3) .
Mo2 O4 1.696(3) .
Mo2 O5 1.704(3) .
Mo2 O6 1.930(2) .
Mo2 O3 1.970(2) .
Mo2 O20 2.257(2) .
Mo2 O19 2.360(2) .
Mo3 O8 1.708(2) .
Mo3 O7 1.720(2) .
Mo3 O6 1.916(2) .
Mo3 O9 1.939(2) .
Mo3 O20 2.257(2) .
Mo3 O21 2.323(2) .
Mo4 O10 1.706(3) .
Mo4 O11 1.710(3) .
Mo4 O12 1.898(2) .
Mo4 O9 2.114(2) .
Mo4 O26 2.193(2) .
Mo4 N1 2.276(3) .
Mo5 O13 1.700(2) .
Mo5 O14 1.705(2) .
Mo5 O15 1.913(2) .
Mo5 O12 1.996(2) .
Mo5 O23 2.268(2) .
Mo5 O26 2.302(2) .
Mo6 O16 1.709(2) .
Mo6 O17 1.711(2) .
Mo6 O18 1.925(2) .
Mo6 O15 1.925(2) .
Mo6 O23 2.269(2) .
Mo6 O24 2.333(2) .
Mo7 O22 1.703(2) .
Mo7 O24 1.748(2) .
Mo7 O26 1.889(2) .
Mo7 O20 1.933(2) .
Mo7 O9 2.170(2) .
Mo7 O23 2.384(2) .
Mo8 O25 1.709(2) .
Mo8 O21 1.743(2) .
Mo8 O19 1.887(2) .
Mo8 O23 1.933(2) .
Mo8 O18 2.162(2) .
Mo8 O20 2.393(2) .
N1 C1 1.340(4) .
N1 C5 1.346(4) .
N2 C7 1.338(4) .
N2 C11 1.341(4) .
N3 C14 1.324(6) .
N3 C18 1.332(6) .
N4 C25 1.321(5) .
N4 C24 1.336(6) .
N5 C27 1.327(6) .
N5 C31 1.332(6) .
N6 C37 1.309(6) .
N6 C38 1.326(7) .
C1 C2 1.373(5) .
C1 H1 0.9300 .
C2 C3 1.382(5) .
C2 H2 0.9300 .
C3 C4 1.382(5) .
C3 C6 1.498(5) .
C4 C5 1.388(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C13 1.530(5) 4_766
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.379(5) .
C7 H7 0.9300 .
C8 C9 1.393(5) .
C8 H8 0.9300 .
C9 C10 1.386(5) .
C9 C12 1.497(5) .
C10 C11 1.370(5) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.524(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C6 1.530(5) 4_465
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.372(6) .
C14 H14 0.9300 .
C15 C16 1.379(5) .
C15 H15 0.9300 .
C16 C17 1.384(6) .
C16 C19 1.490(5) .
C17 C18 1.378(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.532(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.525(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.502(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C26 1.380(6) .
C22 C23 1.383(6) .
C23 C24 1.371(6) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.384(6) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.366(6) .
C27 H27 0.9300 .
C28 C29 1.402(5) .
C28 H28 0.9300 .
C29 C30 1.385(6) .
C29 C32 1.495(5) .
C30 C31 1.371(6) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.525(5) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.520(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.495(5) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.385(5) .
C35 C39 1.388(5) .
C36 C37 1.364(6) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.364(7) .
C38 H38 0.9300 .
C39 H39 0.9300 .
