#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:07:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179741 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/37/7003768.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_7003768
loop_
_publ_author_name
'Xue, Sijia'
'Chai, An'
'Cai, Zhijuan'
'Wei, Yongge'
'Xiang, Changsheng'
'Bian, Wangdong'
'Shen, Jian'
_publ_section_title
;
 A new class of functionalized polyoxometalates: synthesis, structure
 and preliminary antitumor activity studies of three arylimido
 substituted hexamolybdates bearing a strong electron-withdrawing nitro
 group, (Bu4N)2[Mo6O18(NAr)] (Ar = 3-NO2-C6H4,
 2-CH3-4-NO2-C6H3, 2-CH3-5-NO2-C6H3)
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              4770
_journal_page_last               4775
_journal_paper_doi               10.1039/b719388b
_journal_year                    2008
_chemical_formula_sum            'C39 H78 Mo6 N4 O20'
_chemical_formula_weight         1498.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4519(7)
_cell_length_b                   19.5005(11)
_cell_length_c                   23.6287(14)
_cell_measurement_reflns_used    9708
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.26
_cell_volume                     5733.8(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      297(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43975
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.7752
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         11249
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0361
_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)+(0.0483P)²+3.6860P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                8650
_reflns_number_total             11249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719388b.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7003768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.02389(2) 0.675742(15) 0.430570(13) 0.05137(9) Uani 1 1 d . . .
Mo2 Mo 0.02158(3) 0.841476(16) 0.430051(13) 0.05570(10) Uani 1 1 d . . .
Mo3 Mo -0.19970(3) 0.754468(14) 0.453889(13) 0.05045(9) Uani 1 1 d . . .
Mo4 Mo 0.04930(3) 0.755548(17) 0.311694(14) 0.05646(10) Uani 1 1 d . . .
Mo5 Mo -0.16993(2) 0.668087(15) 0.336210(13) 0.05041(9) Uani 1 1 d . . .
Mo6 Mo -0.17699(3) 0.837057(16) 0.333806(14) 0.05782(10) Uani 1 1 d . . .
C1 C 0.1613(3) 0.58439(19) 0.51216(15) 0.0578(9) Uani 1 1 d . . .
C2 C 0.1769(3) 0.5141(2) 0.50788(19) 0.0733(12) Uani 1 1 d . . .
C3 C 0.2368(4) 0.4824(3) 0.5506(3) 0.115(2) Uani 1 1 d . . .
H3 H 0.2476 0.4353 0.5491 0.137 Uiso 1 1 calc R . .
C4 C 0.2809(5) 0.5187(5) 0.5953(3) 0.140(3) Uani 1 1 d . A .
H4 H 0.3224 0.4967 0.6233 0.167 Uiso 1 1 calc R . .
C5 C 0.2630(4) 0.5881(4) 0.5982(2) 0.107(2) Uani 1 1 d D . .
C6 C 0.2047(3) 0.6215(3) 0.55732(18) 0.0786(12) Uani 1 1 d . A .
H6 H 0.1941 0.6686 0.5596 0.094 Uiso 1 1 calc R . .
C7 C 0.1270(5) 0.4756(2) 0.4592(2) 0.1116(19) Uani 1 1 d . . .
H7A H 0.1447 0.4279 0.4627 0.167 Uiso 1 1 calc R . .
H7B H 0.1538 0.4931 0.4244 0.167 Uiso 1 1 calc R . .
H7C H 0.0504 0.4811 0.4590 0.167 Uiso 1 1 calc R . .
C8 C 0.4795(4) 0.7152(4) 0.3973(2) 0.1076(18) Uani 1 1 d . . .
H8A H 0.5295 0.7527 0.4040 0.129 Uiso 1 1 calc R . .
H8B H 0.5199 0.6727 0.4006 0.129 Uiso 1 1 calc R . .
C9 C 0.3959(5) 0.7165(4) 0.4434(2) 0.144(3) Uani 1 1 d . . .
H9A H 0.3601 0.7607 0.4431 0.173 Uiso 1 1 calc R . .
H9B H 0.3422 0.6815 0.4357 0.173 Uiso 1 1 calc R . .
C10 C 0.4493(6) 0.7041(6) 0.5015(3) 0.176(4) Uani 1 1 d . . .
H10A H 0.3961 0.7101 0.5300 0.211 Uiso 1 1 calc R . .
H10B H 0.5047 0.7384 0.5081 0.211 Uiso 1 1 calc R . .
C11 C 0.5011(8) 0.6311(6) 0.5089(4) 0.216(5) Uani 1 1 d . . .
H11A H 0.4480 0.5966 0.5002 0.323 Uiso 1 1 calc R . .
H11B H 0.5275 0.6255 0.5473 0.323 Uiso 1 1 calc R . .
H11C H 0.5595 0.6265 0.4837 0.323 Uiso 1 1 calc R . .
C12 C 0.3524(3) 0.6629(3) 0.3250(2) 0.0984(17) Uani 1 1 d . . .
H12A H 0.2920 0.6689 0.3493 0.118 Uiso 1 1 calc R . .
H12B H 0.3254 0.6672 0.2861 0.118 Uiso 1 1 calc R . .
C13 C 0.3963(4) 0.5908(4) 0.3335(3) 0.117(2) Uani 1 1 d . . .
H13A H 0.4545 0.5833 0.3080 0.140 Uiso 1 1 calc R . .
H13B H 0.4252 0.5861 0.3720 0.140 Uiso 1 1 calc R . .
C14 C 0.3109(6) 0.5375(4) 0.3227(3) 0.151(3) Uani 1 1 d . . .
H14A H 0.2513 0.5467 0.3469 0.181 Uiso 1 1 calc R . .
H14B H 0.2844 0.5412 0.2837 0.181 Uiso 1 1 calc R . .
C15 C 0.3489(7) 0.4668(5) 0.3331(4) 0.182(3) Uani 1 1 d . . .
H15A H 0.4114 0.4584 0.3115 0.272 Uiso 1 1 calc R . .
H15B H 0.2933 0.4350 0.3218 0.272 Uiso 1 1 calc R . .
H15C H 0.3667 0.4610 0.3726 0.272 Uiso 1 1 calc R . .
C16 C 0.5260(3) 0.7157(3) 0.29806(18) 0.0852(13) Uani 1 1 d . . .
H16A H 0.5623 0.6724 0.3050 0.102 Uiso 1 1 calc R . .
H16B H 0.5767 0.7521 0.3075 0.102 Uiso 1 1 calc R . .
C17 C 0.4951(4) 0.7205(4) 0.2355(2) 0.1106(18) Uani 1 1 d . . .
H17A H 0.4506 0.6815 0.2248 0.133 Uiso 1 1 calc R . .
H17B H 0.4529 0.7617 0.2288 0.133 Uiso 1 1 calc R . .
C18 C 0.5897(4) 0.7221(4) 0.1992(2) 0.127(2) Uani 1 1 d . . .
H18A H 0.6367 0.7591 0.2120 0.152 Uiso 1 1 calc R . .
H18B H 0.6291 0.6795 0.2044 0.152 Uiso 1 1 calc R . .
C19 C 0.5647(6) 0.7314(5) 0.1388(3) 0.165(3) Uani 1 1 d . . .
H19A H 0.5168 0.6957 0.1258 0.248 Uiso 1 1 calc R . .
H19B H 0.6298 0.7293 0.1183 0.248 Uiso 1 1 calc R . .
H19C H 0.5311 0.7752 0.1327 0.248 Uiso 1 1 calc R . .
C20 C 0.3726(4) 0.7874(3) 0.3286(2) 0.1066(18) Uani 1 1 d . . .
H20A H 0.3182 0.7904 0.3569 0.128 Uiso 1 1 calc R . .
H20B H 0.3357 0.7863 0.2918 0.128 Uiso 1 1 calc R . .
C21 C 0.4419(5) 0.8528(4) 0.3323(3) 0.148(3) Uani 1 1 d . . .
H21A H 0.4794 0.8545 0.3690 0.177 Uiso 1 1 calc R . .
H21B H 0.4954 0.8511 0.3035 0.177 Uiso 1 1 calc R . .
C22 C 0.3767(6) 0.9158(4) 0.3244(4) 0.155(3) Uani 1 1 d . . .
H22A H 0.3310 0.9211 0.3566 0.186 Uiso 1 1 calc R . .
H22B H 0.3303 0.9106 0.2908 0.186 Uiso 1 1 calc R . .
C23 C 0.4430(9) 0.9796(5) 0.3186(4) 0.228(5) Uani 1 1 d . . .
H23A H 0.4858 0.9867 0.3527 0.342 Uiso 1 1 calc R . .
H23B H 0.3963 1.0182 0.3122 0.342 Uiso 1 1 calc R . .
H23C H 0.4891 0.9746 0.2872 0.342 Uiso 1 1 calc R . .
C24 C 0.8923(4) 0.5700(2) 0.08826(18) 0.0811(12) Uani 1 1 d . . .
H24A H 0.9222 0.5913 0.0552 0.097 Uiso 1 1 calc R . .
H24B H 0.9007 0.5209 0.0840 0.097 Uiso 1 1 calc R . .
C25 C 0.7754(4) 0.5853(3) 0.0872(2) 0.1089(17) Uani 1 1 d . . .
H25A H 0.7643 0.6345 0.0869 0.131 Uiso 1 1 calc R . .
H25B H 0.7438 0.5667 0.1208 0.131 Uiso 1 1 calc R . .
C26 C 0.7217(5) 0.5535(3) 0.0346(3) 0.144(3) Uani 1 1 d . . .
H26A H 0.7617 0.5669 0.0019 0.173 Uiso 1 1 calc R . .
H26B H 0.7264 0.5040 0.0379 0.173 Uiso 1 1 calc R . .
C27 C 0.6108(7) 0.5719(5) 0.0243(4) 0.217(4) Uani 1 1 d . . .
H27A H 0.5711 0.5626 0.0575 0.325 Uiso 1 1 calc R . .
H27B H 0.5814 0.5456 -0.0069 0.325 Uiso 1 1 calc R . .
H27C H 0.6058 0.6199 0.0154 0.325 Uiso 1 1 calc R . .
C28 C 0.9504(4) 0.6684(2) 0.15064(18) 0.0838(13) Uani 1 1 d . . .
H28A H 0.8760 0.6786 0.1583 0.101 Uiso 1 1 calc R . .
H28B H 0.9926 0.6784 0.1850 0.101 Uiso 1 1 calc R . .
C29 C 0.9848(5) 0.7156(2) 0.10612(19) 0.0875(14) Uani 1 1 d . . .
H29A H 0.9419 0.7078 0.0716 0.105 Uiso 1 1 calc R . .
H29B H 1.0595 0.7069 0.0981 0.105 Uiso 1 1 calc R . .
C30 C 0.9716(4) 0.7908(2) 0.1255(2) 0.0866(14) Uani 1 1 d . . .
H30A H 1.0167 0.7982 0.1593 0.104 Uiso 1 1 calc R . .
H30B H 0.9974 0.8209 0.0962 0.104 Uiso 1 1 calc R . .
C31 C 0.8592(5) 0.8109(3) 0.1379(2) 0.1085(17) Uani 1 1 d . . .
H31A H 0.8124 0.7998 0.1060 0.163 Uiso 1 1 calc R . .
H31B H 0.8562 0.8593 0.1450 0.163 Uiso 1 1 calc R . .
H31C H 0.8365 0.7865 0.1707 0.163 Uiso 1 1 calc R . .
C32 C 1.0726(4) 0.5727(2) 0.12601(19) 0.0834(13) Uani 1 1 d . . .
H32A H 1.0746 0.5236 0.1193 0.100 Uiso 1 1 calc R . .
H32B H 1.0905 0.5950 0.0909 0.100 Uiso 1 1 calc R . .
C33 C 1.1590(5) 0.5896(4) 0.1695(3) 0.141(2) Uani 1 1 d . . .
H33A H 1.1491 0.5631 0.2037 0.169 Uiso 1 1 calc R . .
H33B H 1.1564 0.6379 0.1791 0.169 Uiso 1 1 calc R . .
C34 C 1.2684(6) 0.5719(6) 0.1442(5) 0.199(4) Uani 1 1 d . . .
H34A H 1.3233 0.5757 0.1742 0.239 Uiso 1 1 calc R . .
H34B H 1.2661 0.5243 0.1323 0.239 Uiso 1 1 calc R . .
C35 C 1.3026(7) 0.6127(6) 0.0966(6) 0.253(6) Uani 1 1 d . . .
H35A H 1.2507 0.6085 0.0658 0.379 Uiso 1 1 calc R . .
H35B H 1.3712 0.5967 0.0849 0.379 Uiso 1 1 calc R . .
H35C H 1.3083 0.6599 0.1078 0.379 Uiso 1 1 calc R . .
C36 C 0.9231(4) 0.5590(2) 0.19434(18) 0.0868(13) Uani 1 1 d . . .
H36A H 0.9702 0.5754 0.2250 0.104 Uiso 1 1 calc R . .
H36B H 0.8513 0.5753 0.2015 0.104 Uiso 1 1 calc R . .
C37 C 0.9218(5) 0.4842(2) 0.1965(2) 0.0997(16) Uani 1 1 d . . .
H37A H 0.9912 0.4666 0.1860 0.120 Uiso 1 1 calc R . .
H37B H 0.8678 0.4668 0.1695 0.120 Uiso 1 1 calc R . .
C38 C 0.8965(5) 0.4593(3) 0.2570(2) 0.1078(18) Uani 1 1 d . . .
H38A H 0.8318 0.4823 0.2685 0.129 Uiso 1 1 calc R . .
H38B H 0.8807 0.4106 0.2551 0.129 Uiso 1 1 calc R . .
C39 C 0.9799(6) 0.4698(3) 0.3013(2) 0.139(3) Uani 1 1 d . . .
H39A H 1.0455 0.4485 0.2903 0.208 Uiso 1 1 calc R . .
H39B H 0.9575 0.4498 0.3361 0.208 Uiso 1 1 calc R . .
H39C H 0.9917 0.5181 0.3066 0.208 Uiso 1 1 calc R . .
N1 N 0.1008(2) 0.61926(15) 0.47191(13) 0.0621(8) Uani 1 1 d . . .
N3 N 0.4324(3) 0.7209(3) 0.33704(16) 0.0925(12) Uani 1 1 d . . .
N4 N 0.9591(3) 0.59177(16) 0.13880(13) 0.0683(8) Uani 1 1 d . . .
O1 O 0.0796(2) 0.76299(12) 0.46351(11) 0.0593(6) Uani 1 1 d . . .
O2 O -0.06943(17) 0.61888(12) 0.38524(10) 0.0546(6) Uani 1 1 d . . .
O3 O -0.09820(19) 0.69053(12) 0.48055(9) 0.0537(6) Uani 1 1 d . . .
O4 O 0.0838(3) 0.90664(15) 0.46435(13) 0.0893(9) Uani 1 1 d . . .
O5 O -0.08277(19) 0.89014(12) 0.37998(10) 0.0634(7) Uani 1 1 d . . .
O6 O -0.1051(2) 0.82695(12) 0.47578(10) 0.0585(6) Uani 1 1 d . . .
O7 O 0.10249(19) 0.82683(13) 0.36483(10) 0.0608(6) Uani 1 1 d . . .
O8 O -0.2932(3) 0.75552(14) 0.50339(13) 0.0783(9) Uani 1 1 d . . .
O9 O -0.26041(19) 0.81779(12) 0.39711(11) 0.0593(6) Uani 1 1 d . . .
O10 O -0.25291(17) 0.68403(12) 0.40077(10) 0.0516(5) Uani 1 1 d . . .
O11 O 0.1407(2) 0.75556(16) 0.26074(13) 0.0845(10) Uani 1 1 d . . .
O12 O -0.04598(19) 0.68349(13) 0.28926(10) 0.0591(6) Uani 1 1 d . . .
O13 O -0.0540(2) 0.82038(14) 0.28659(10) 0.0627(7) Uani 1 1 d . . .
O14 O -0.2392(2) 0.60584(14) 0.30116(12) 0.0756(8) Uani 1 1 d . . .
O15 O -0.2271(2) 0.74975(11) 0.30374(11) 0.0579(6) Uani 1 1 d . . .
O16 O -0.2504(2) 0.89474(16) 0.29655(14) 0.0922(10) Uani 1 1 d . . .
O17 O 0.11125(18) 0.69225(13) 0.36757(10) 0.0580(6) Uani 1 1 d . . .
O18 O -0.07248(16) 0.75352(9) 0.38392(8) 0.0403(5) Uani 1 1 d . . .
N2 N 0.3052(8) 0.6387(4) 0.6433(3) 0.099(3) Uani 0.582(13) 1 d PDU A 1
O19 O 0.2811(6) 0.7052(5) 0.6443(3) 0.127(3) Uani 0.582(13) 1 d PDU A 1
O20 O 0.3611(7) 0.6132(5) 0.6843(3) 0.142(4) Uani 0.582(13) 1 d PDU A 1
N2' N 0.3282(11) 0.6053(8) 0.6460(5) 0.135(5) Uani 0.418(13) 1 d PDU A 2
O19' O 0.3866(10) 0.5624(7) 0.6728(5) 0.162(6) Uani 0.418(13) 1 d PDU A 2
O20' O 0.2995(9) 0.6657(7) 0.6590(5) 0.114(4) Uani 0.418(13) 1 d PDU A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_publ_flag
N1 Mo1 O17 103.18(13) . . ?
N1 Mo1 O2 105.05(13) . . ?
O17 Mo1 O2 90.74(10) . . ?
N1 Mo1 O3 100.18(12) . . ?
O17 Mo1 O3 156.23(10) . . ?
O2 Mo1 O3 87.38(10) . . ?
N1 Mo1 O1 98.33(12) . . ?
O17 Mo1 O1 87.71(11) . . ?
O2 Mo1 O1 156.29(10) . . ?
O3 Mo1 O1 84.64(11) . . ?
N1 Mo1 O18 175.27(12) . . ?
O17 Mo1 O18 78.97(9) . . ?
O2 Mo1 O18 79.02(8) . . ?
O3 Mo1 O18 77.42(8) . . ?
O1 Mo1 O18 77.46(9) . . ?
O4 Mo2 O1 104.60(13) . . ?
O4 Mo2 O7 104.88(14) . . ?
O1 Mo2 O7 90.67(12) . . ?
O4 Mo2 O6 102.08(13) . . ?
O1 Mo2 O6 87.43(11) . . ?
O7 Mo2 O6 152.56(10) . . ?
O4 Mo2 O5 102.01(13) . . ?
O1 Mo2 O5 153.02(10) . . ?
O7 Mo2 O5 86.71(11) . . ?
O6 Mo2 O5 82.78(10) . . ?
O4 Mo2 O18 177.21(13) . . ?
O1 Mo2 O18 76.91(9) . . ?
O7 Mo2 O18 77.35(9) . . ?
O6 Mo2 O18 75.56(8) . . ?
O5 Mo2 O18 76.32(9) . . ?
O8 Mo3 O3 104.52(13) . . ?
O8 Mo3 O6 103.87(13) . . ?
O3 Mo3 O6 89.97(11) . . ?
O8 Mo3 O9 102.10(13) . . ?
O3 Mo3 O9 153.23(10) . . ?
O6 Mo3 O9 86.41(11) . . ?
O8 Mo3 O10 103.16(13) . . ?
O3 Mo3 O10 87.55(10) . . ?
O6 Mo3 O10 152.60(10) . . ?
O9 Mo3 O10 83.67(12) . . ?
O8 Mo3 O18 178.92(13) . . ?
O3 Mo3 O18 76.41(8) . . ?
O6 Mo3 O18 76.61(9) . . ?
O9 Mo3 O18 76.95(8) . . ?
O10 Mo3 O18 76.28(8) . . ?
O11 Mo4 O13 104.23(13) . . ?
O11 Mo4 O12 103.38(13) . . ?
O13 Mo4 O12 89.77(12) . . ?
O11 Mo4 O17 102.90(13) . . ?
O13 Mo4 O17 152.68(10) . . ?
O12 Mo4 O17 87.05(11) . . ?
O11 Mo4 O7 103.57(13) . . ?
O13 Mo4 O7 86.41(11) . . ?
O12 Mo4 O7 152.89(10) . . ?
O17 Mo4 O7 84.22(11) . . ?
O11 Mo4 O18 178.05(12) . . ?
O13 Mo4 O18 77.66(9) . . ?
O12 Mo4 O18 77.00(8) . . ?
O17 Mo4 O18 75.18(8) . . ?
O7 Mo4 O18 75.96(9) . . ?
O14 Mo5 O15 103.16(13) . . ?
O14 Mo5 O10 103.22(12) . . ?
O15 Mo5 O10 88.88(11) . . ?
O14 Mo5 O2 104.22(12) . . ?
O15 Mo5 O2 152.47(10) . . ?
O10 Mo5 O2 87.65(10) . . ?
O14 Mo5 O12 103.39(12) . . ?
O15 Mo5 O12 86.21(12) . . ?
O10 Mo5 O12 153.36(10) . . ?
O2 Mo5 O12 84.77(10) . . ?
O14 Mo5 O18 179.26(11) . . ?
O15 Mo5 O18 77.08(9) . . ?
O10 Mo5 O18 77.47(8) . . ?
O2 Mo5 O18 75.50(8) . . ?
O12 Mo5 O18 75.91(8) . . ?
O16 Mo6 O5 104.58(14) . . ?
O16 Mo6 O9 104.12(14) . . ?
O5 Mo6 O9 89.96(11) . . ?
O16 Mo6 O15 103.54(14) . . ?
O5 Mo6 O15 151.68(10) . . ?
O9 Mo6 O15 86.38(12) . . ?
O16 Mo6 O13 103.61(13) . . ?
O5 Mo6 O13 86.42(11) . . ?
O9 Mo6 O13 152.06(10) . . ?
O15 Mo6 O13 83.86(12) . . ?
O16 Mo6 O18 178.25(13) . . ?
O5 Mo6 O18 76.66(9) . . ?
O9 Mo6 O18 77.04(8) . . ?
O15 Mo6 O18 75.15(9) . . ?
O13 Mo6 O18 75.16(8) . . ?
N1 C1 C6 117.7(4) . . ?
N1 C1 C2 120.9(4) . . ?
C6 C1 C2 121.4(4) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 C7 122.6(5) . . ?
C1 C2 C7 119.9(4) . . ?
C4 C3 C2 121.6(6) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 121.5(6) . . ?
C6 C5 N2' 137.4(8) . . ?
C4 C5 N2' 100.7(8) . . ?
C6 C5 N2 110.3(6) . . ?
C4 C5 N2 128.2(7) . . ?
N2' C5 N2 27.7(6) . . ?
C5 C6 C1 118.9(5) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 C9 114.5(4) . . ?
N3 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N3 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 C8 110.7(5) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 C11 114.2(8) . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N3 115.6(4) . . ?
C13 C12 H12A 108.4 . . ?
N3 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
N3 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
C14 C13 C12 111.7(5) . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 113.5(7) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 114.5(3) . . ?
N3 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
N3 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 112.7(4) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 114.9(5) . . ?
C19 C18 H18A 108.5 . . ?
C17 C18 H18A 108.5 . . ?
C19 C18 H18B 108.5 . . ?
C17 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 115.7(5) . . ?
N3 C20 H20A 108.4 . . ?
C21 C20 H20A 108.4 . . ?
N3 C20 H20B 108.4 . . ?
C21 C20 H20B 108.4 . . ?
H20A C20 H20B 107.4 . . ?
C22 C21 C20 112.1(6) . . ?
C22 C21 H21A 109.2 . . ?
C20 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
C20 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 C23 113.4(7) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N4 118.4(4) . . ?
C25 C24 H24A 107.7 . . ?
N4 C24 H24A 107.7 . . ?
C25 C24 H24B 107.7 . . ?
N4 C24 H24B 107.7 . . ?
H24A C24 H24B 107.1 . . ?
C24 C25 C26 109.6(5) . . ?
C24 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
C27 C26 C25 115.4(7) . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N4 117.2(4) . . ?
C29 C28 H28A 108.0 . . ?
N4 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
N4 C28 H28B 108.0 . . ?
H28A C28 H28B 107.2 . . ?
C28 C29 C30 110.1(4) . . ?
C28 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 C29 114.6(4) . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
C29 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N4 117.7(4) . . ?
C33 C32 H32A 107.9 . . ?
N4 C32 H32A 107.9 . . ?
C33 C32 H32B 107.9 . . ?
N4 C32 H32B 107.9 . . ?
H32A C32 H32B 107.2 . . ?
C32 C33 C34 107.9(6) . . ?
C32 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
C32 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C33 117.7(9) . . ?
C35 C34 H34A 107.9 . . ?
C33 C34 H34A 107.9 . . ?
C35 C34 H34B 107.9 . . ?
C33 C34 H34B 107.9 . . ?
H34A C34 H34B 107.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N4 116.6(4) . . ?
C37 C36 H36A 108.1 . . ?
N4 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
N4 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C36 C37 C38 110.3(4) . . ?
C36 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
C36 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 116.9(5) . . ?
C39 C38 H38A 108.1 . . ?
C37 C38 H38A 108.1 . . ?
C39 C38 H38B 108.1 . . ?
C37 C38 H38B 108.1 . . ?
H38A C38 H38B 107.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C1 N1 Mo1 169.1(3) . . ?
C20 N3 C16 111.4(4) . . ?
C20 N3 C8 111.0(4) . . ?
C16 N3 C8 106.5(3) . . ?
C20 N3 C12 107.3(4) . . ?
C16 N3 C12 110.3(4) . . ?
C8 N3 C12 110.3(4) . . ?
C24 N4 C32 105.6(3) . . ?
C24 N4 C28 112.6(3) . . ?
C32 N4 C28 110.7(3) . . ?
C24 N4 C36 113.1(3) . . ?
C32 N4 C36 111.9(3) . . ?
C28 N4 C36 103.1(3) . . ?
Mo2 O1 Mo1 114.46(12) . . ?
Mo1 O2 Mo5 114.64(12) . . ?
Mo3 O3 Mo1 114.88(11) . . ?
Mo6 O5 Mo2 117.85(12) . . ?
Mo3 O6 Mo2 117.38(11) . . ?
Mo2 O7 Mo4 116.64(11) . . ?
Mo6 O9 Mo3 117.31(11) . . ?
Mo5 O10 Mo3 116.62(11) . . ?
Mo4 O12 Mo5 116.90(11) . . ?
Mo4 O13 Mo6 118.18(11) . . ?
Mo5 O15 Mo6 118.57(13) . . ?
Mo1 O17 Mo4 114.47(11) . . ?
Mo1 O18 Mo4 91.21(7) . . ?
Mo1 O18 Mo2 90.98(7) . . ?
Mo4 O18 Mo2 90.04(7) . . ?
Mo1 O18 Mo5 90.84(7) . . ?
Mo4 O18 Mo5 89.95(7) . . ?
Mo2 O18 Mo5 178.18(9) . . ?
Mo1 O18 Mo3 91.28(7) . . ?
Mo4 O18 Mo3 177.48(10) . . ?
Mo2 O18 Mo3 90.31(7) . . ?
Mo5 O18 Mo3 89.63(7) . . ?
Mo1 O18 Mo6 179.75(11) . . ?
Mo4 O18 Mo6 89.00(7) . . ?
Mo2 O18 Mo6 89.17(6) . . ?
Mo5 O18 Mo6 89.01(7) . . ?
Mo3 O18 Mo6 88.51(7) . . ?
O20 N2 O19 119.0(7) . . ?
O20 N2 C5 116.2(7) . . ?
O19 N2 C5 124.6(7) . . ?
O19' N2' O20' 130.9(9) . . ?
O19' N2' C5 123.3(11) . . ?
O20' N2' C5 104.8(9) . . ?
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 N1 1.737(3) . ?
Mo1 O17 1.903(2) . ?
Mo1 O2 1.907(2) . ?
Mo1 O3 1.979(2) . ?
Mo1 O1 1.986(2) . ?
Mo1 O18 2.2046(19) . ?
Mo2 O4 1.681(3) . ?
Mo2 O1 1.857(2) . ?
Mo2 O7 1.893(3) . ?
Mo2 O6 1.964(2) . ?
Mo2 O5 1.969(2) . ?
Mo2 O18 2.3259(19) . ?
Mo3 O8 1.680(3) . ?
Mo3 O3 1.869(2) . ?
Mo3 O6 1.900(2) . ?
Mo3 O9 1.955(2) . ?
Mo3 O10 1.960(2) . ?
Mo3 O18 2.331(2) . ?
Mo4 O11 1.686(3) . ?
Mo4 O13 1.884(3) . ?
Mo4 O12 1.902(2) . ?
Mo4 O17 1.946(2) . ?
Mo4 O7 1.972(3) . ?
Mo4 O18 2.324(2) . ?
Mo5 O14 1.689(2) . ?
Mo5 O15 1.895(2) . ?
Mo5 O10 1.899(2) . ?
Mo5 O2 1.930(2) . ?
Mo5 O12 1.956(2) . ?
Mo5 O18 2.3281(19) . ?
Mo6 O16 1.679(3) . ?
Mo6 O5 1.883(2) . ?
Mo6 O9 1.889(2) . ?
Mo6 O15 1.939(2) . ?
Mo6 O13 1.954(3) . ?
Mo6 O18 2.3745(19) . ?
C1 N1 1.372(4) . ?
C1 C6 1.383(5) . ?
C1 C2 1.388(5) . ?
C2 C3 1.380(6) . ?
C2 C7 1.491(6) . ?
C3 C4 1.369(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.355(7) . ?
C5 N2' 1.408(8) . ?
C5 N2 1.532(7) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N3 1.524(6) . ?
C8 C9 1.534(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.522(9) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.571(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.519(7) . ?
C12 N3 1.527(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.503(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.474(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N3 1.515(5) . ?
C16 C17 1.518(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.482(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.460(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N3 1.505(7) . ?
C20 C21 1.541(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.480(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.502(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.485(6) . ?
C24 N4 1.492(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.521(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.439(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.473(6) . ?
C28 N4 1.525(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.548(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.493(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.498(7) . ?
C32 N4 1.503(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.546(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.452(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.458(6) . ?
C36 N4 1.541(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.555(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.462(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N2 O20 1.275(7) . ?
N2 O19 1.330(7) . ?
N2' O19' 1.264(8) . ?
N2' O20' 1.271(8) . ?
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
C12 H12A O17 0.97 2.35 3.252(5) 154.2 .
C28 H28B O12 0.97 2.53 3.287(5) 134.9 1_655
C29 H29A O6 0.97 2.42 3.344(5) 159.8 4_675
C24 H24A O6 0.97 2.48 3.332(5) 147.0 4_675
C37 H37A O5 0.97 2.47 3.302(5) 144.3 2_645
C24 H24B O4 0.97 2.51 3.437(5) 158.9 2_645
C28 H28B O12 0.97 2.53 3.287(5) 134.9 1_655
C16 H16B O15 0.97 2.45 3.143(5) 128.3 1_655
C10 H10B O8 0.97 2.55 3.359(8) 141.4 1_655
