#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:05:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180025 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/19/7031922.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_7031922
loop_
_publ_author_name
'Shu, Yao'
'Lei, Hao'
'Tan, Ying Ning'
'Meng, Miao'
'Zhang, Xiao Chun'
'Liu, Chun Y.'
_publ_section_title
;
 Tuning the electronic coupling in Mo2-Mo2 systems by variation of the
 coordinating atoms of the bridging ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14756
_journal_page_last               14765
_journal_paper_doi               10.1039/c4dt00786g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(ONHCC6H4CONH) 6(C4H8O)'
_chemical_formula_sum            'C122 H144 Mo4 N14 O20'
_chemical_formula_weight         2510.33
_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                 107.273(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.8102(3)
_cell_length_b                   18.2488(2)
_cell_length_c                   17.1298(3)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      65.9507
_cell_measurement_theta_min      2.3337
_cell_volume                     5913.35(16)
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      149(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22806
_diffrn_reflns_theta_full        66.05
_diffrn_reflns_theta_max         66.05
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         23298
_exptl_absorpt_coefficient_mu    3.989
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68180
_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_colour            RED
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       NEEDLE
_exptl_crystal_F_000             2572
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.072
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         10027
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+3.0903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                8029
_reflns_number_total             10027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00786g2.cif
_cod_data_source_block           ON-ph-ON
_cod_depositor_comments
'Adding full bibliography for 7031922--7031923.cif.'
_cod_original_cell_volume        5913.35(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7031922
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 0.252472(17) 0.543558(17) 0.717406(19) 0.04393(12) Uani 1 1 d . . .
Mo2 Mo 0.335203(17) 0.532363(17) 0.665905(19) 0.04324(12) Uani 1 1 d . . .
N7 N 0.32645(17) 0.53565(17) 0.83755(19) 0.0416(7) Uani 1 1 d . . .
H7A H 0.3127 0.5421 0.8802 0.050 Uiso 1 1 calc R . .
N4 N 0.26594(17) 0.54360(17) 0.54412(19) 0.0417(7) Uani 1 1 d . . .
N3 N 0.17428(17) 0.55028(17) 0.5996(2) 0.0422(7) Uani 1 1 d . . .
N5 N 0.26385(19) 0.66154(19) 0.7225(2) 0.0494(8) Uani 1 1 d . . .
N2 N 0.32640(18) 0.41556(19) 0.6608(2) 0.0488(8) Uani 1 1 d . . .
N1 N 0.23995(18) 0.4257(2) 0.7246(2) 0.0509(8) Uani 1 1 d . . .
N6 N 0.36009(18) 0.64683(19) 0.6753(2) 0.0489(8) Uani 1 1 d . . .
O7 O 0.41252(14) 0.51750(15) 0.78052(16) 0.0474(6) Uani 1 1 d . . .
O3 O -0.11276(16) 0.59571(18) 0.5614(2) 0.0674(9) Uani 1 1 d . . .
O4 O 0.3541(3) 0.5234(2) 0.2639(3) 0.0930(13) Uani 1 1 d . . .
O2 O 0.5356(2) 0.2631(2) 0.5710(2) 0.0836(11) Uani 1 1 d . . .
O1 O 0.0688(2) 0.2855(3) 0.8871(4) 0.1127(17) Uani 1 1 d . . .
O5 O 0.10194(18) 0.85289(19) 0.8484(2) 0.0724(9) Uani 1 1 d . . .
C2 C 0.1971(2) 0.5501(2) 0.5349(2) 0.0446(9) Uani 1 1 d . . .
H2A H 0.1652 0.5545 0.4829 0.053 Uiso 1 1 calc R . .
C4 C 0.3921(2) 0.5211(2) 0.8449(2) 0.0442(9) Uani 1 1 d . . .
C1 C 0.2831(2) 0.3851(3) 0.6969(3) 0.0575(12) Uani 1 1 d . . .
H1A H 0.2830 0.3345 0.7030 0.069 Uiso 1 1 calc R . .
C3 C 0.3178(2) 0.6893(2) 0.7027(3) 0.0495(10) Uani 1 1 d . . .
H3A H 0.3264 0.7395 0.7080 0.059 Uiso 1 1 calc R . .
C40 C 0.2879(2) 0.5386(2) 0.4723(2) 0.0458(9) Uani 1 1 d . . .
C5 C 0.4468(2) 0.5099(2) 0.9254(2) 0.0448(9) Uani 1 1 d . . .
C20 C 0.3780(2) 0.3725(2) 0.6385(3) 0.0527(10) Uani 1 1 d . . .
C6 C 0.4308(2) 0.5101(3) 0.9984(3) 0.0550(11) Uani 1 1 d . . .
H6A H 0.3843 0.5168 0.9985 0.066 Uiso 1 1 calc R . .
C7 C 0.5168(2) 0.4997(3) 0.9288(3) 0.0541(10) Uani 1 1 d . . .
H7B H 0.5289 0.4994 0.8803 0.065 Uiso 1 1 calc R . .
C32 C -0.0043(2) 0.5397(2) 0.6258(3) 0.0574(11) Uani 1 1 d . . .
H32A H -0.0264 0.5154 0.6592 0.069 Uiso 1 1 calc R . .
C60 C 0.4200(2) 0.6780(2) 0.6587(3) 0.0497(10) Uani 1 1 d . A .
C10 C 0.1960(2) 0.3898(3) 0.7659(3) 0.0585(12) Uani 1 1 d . . .
C33 C 0.0624(2) 0.6122(2) 0.5291(3) 0.0524(10) Uani 1 1 d . . .
H33A H 0.0849 0.6378 0.4969 0.063 Uiso 1 1 calc R . .
C30 C 0.1008(2) 0.5628(2) 0.5869(2) 0.0457(9) Uani 1 1 d . . .
C31 C 0.0664(2) 0.5273(2) 0.6354(3) 0.0522(10) Uani 1 1 d . . .
H31A H 0.0913 0.4944 0.6750 0.063 Uiso 1 1 calc R . .
C62 C 0.4831(3) 0.7748(3) 0.6167(3) 0.0640(12) Uani 1 1 d . A .
H62A H 0.4841 0.8227 0.5984 0.077 Uiso 1 1 calc R . .
C34 C -0.0092(2) 0.6241(2) 0.5185(3) 0.0558(11) Uani 1 1 d . . .
H34A H -0.0345 0.6566 0.4786 0.067 Uiso 1 1 calc R . .
C61 C 0.4216(2) 0.7478(3) 0.6284(3) 0.0576(11) Uani 1 1 d . . .
H61A H 0.3812 0.7768 0.6159 0.069 Uiso 1 1 calc R . .
C41 C 0.3482(2) 0.5762(2) 0.4690(3) 0.0533(10) Uani 1 1 d . . .
H41A H 0.3729 0.6046 0.5134 0.064 Uiso 1 1 calc R . .
C43 C 0.3357(3) 0.5301(3) 0.3345(3) 0.0645(13) Uani 1 1 d . . .
C63 C 0.5429(3) 0.7323(3) 0.6317(3) 0.0658(13) Uani 1 1 d . . .
C44 C 0.2527(3) 0.4951(3) 0.4055(3) 0.0569(11) Uani 1 1 d . . .
H44A H 0.2132 0.4681 0.4069 0.068 Uiso 1 1 calc R . .
C35 C -0.0425(2) 0.5881(2) 0.5669(3) 0.0527(10) Uani 1 1 d . . .
C23 C 0.4818(3) 0.2954(3) 0.5947(3) 0.0641(12) Uani 1 1 d . . .
C64 C 0.5416(3) 0.6612(3) 0.6595(3) 0.0623(12) Uani 1 1 d . A .
H64A H 0.5814 0.6315 0.6688 0.075 Uiso 1 1 calc R . .
C42 C 0.3718(3) 0.5720(3) 0.4009(3) 0.0611(12) Uani 1 1 d . . .
H42A H 0.4122 0.5976 0.3998 0.073 Uiso 1 1 calc R . .
C65 C 0.4807(2) 0.6349(3) 0.6733(3) 0.0552(11) Uani 1 1 d . . .
H65A H 0.4802 0.5874 0.6928 0.066 Uiso 1 1 calc R A .
C11 C 0.1716(3) 0.3177(3) 0.7473(4) 0.0738(15) Uani 1 1 d . . .
H11A H 0.1826 0.2919 0.7058 0.089 Uiso 1 1 calc R . .
C22 C 0.4620(3) 0.2737(3) 0.6605(3) 0.0658(13) Uani 1 1 d . . .
H22A H 0.4829 0.2328 0.6904 0.079 Uiso 1 1 calc R . .
C50 C 0.2229(2) 0.7101(2) 0.7545(3) 0.0512(10) Uani 1 1 d . . .
C21 C 0.4101(3) 0.3130(3) 0.6832(3) 0.0634(12) Uani 1 1 d . . .
H21A H 0.3974 0.2987 0.7290 0.076 Uiso 1 1 calc R . .
C51 C 0.2529(3) 0.7646(3) 0.8114(3) 0.0653(13) Uani 1 1 d . . .
H51A H 0.3018 0.7696 0.8303 0.078 Uiso 1 1 calc R . .
C53 C 0.1381(3) 0.8045(3) 0.8143(3) 0.0610(12) Uani 1 1 d . . .
C25 C 0.3994(3) 0.3941(3) 0.5723(3) 0.0659(13) Uani 1 1 d . . .
H25A H 0.3782 0.4346 0.5419 0.079 Uiso 1 1 calc R . .
C54 C 0.1074(3) 0.7512(3) 0.7584(3) 0.0658(13) Uani 1 1 d . . .
H54A H 0.0585 0.7463 0.7403 0.079 Uiso 1 1 calc R . .
C52 C 0.2107(3) 0.8111(3) 0.8398(3) 0.0700(14) Uani 1 1 d . . .
H52A H 0.2316 0.8477 0.8769 0.084 Uiso 1 1 calc R . .
C36 C -0.1555(3) 0.6360(3) 0.4931(3) 0.0724(14) Uani 1 1 d . . .
H36A H -0.2032 0.6378 0.4957 0.109 Uiso 1 1 calc R . .
H36B H -0.1546 0.6123 0.4434 0.109 Uiso 1 1 calc R . .
H36C H -0.1374 0.6849 0.4944 0.109 Uiso 1 1 calc R . .
C12 C 0.1772(3) 0.4262(3) 0.8260(3) 0.0645(12) Uani 1 1 d . . .
H12A H 0.1933 0.4739 0.8389 0.077 Uiso 1 1 calc R . .
C45 C 0.2763(3) 0.4919(3) 0.3375(3) 0.0685(13) Uani 1 1 d . . .
H45A H 0.2518 0.4636 0.2930 0.082 Uiso 1 1 calc R . .
C24 C 0.4514(3) 0.3567(3) 0.5507(3) 0.0765(15) Uani 1 1 d . . .
H24A H 0.4660 0.3726 0.5067 0.092 Uiso 1 1 calc R . .
C55 C 0.1500(3) 0.7043(3) 0.7289(3) 0.0619(12) Uani 1 1 d . . .
H55A H 0.1288 0.6684 0.6910 0.074 Uiso 1 1 calc R . .
C13 C 0.1349(3) 0.3944(3) 0.8682(4) 0.0749(15) Uani 1 1 d . . .
H13A H 0.1221 0.4208 0.9081 0.090 Uiso 1 1 calc R . .
C14 C 0.1121(3) 0.3233(4) 0.8507(4) 0.0816(17) Uani 1 1 d . . .
C26 C 0.5533(3) 0.1916(3) 0.5962(4) 0.0788(15) Uani 1 1 d . . .
H26A H 0.5908 0.1750 0.5759 0.118 Uiso 1 1 calc R . .
H26B H 0.5127 0.1606 0.5754 0.118 Uiso 1 1 calc R . .
H26C H 0.5684 0.1896 0.6549 0.118 Uiso 1 1 calc R . .
C15 C 0.1311(3) 0.2855(3) 0.7910(5) 0.089(2) Uani 1 1 d . . .
H15A H 0.1164 0.2373 0.7798 0.107 Uiso 1 1 calc R . .
C56 C 0.0273(3) 0.8476(3) 0.8200(4) 0.0770(15) Uani 1 1 d . . .
H56A H 0.0069 0.8829 0.8478 0.116 Uiso 1 1 calc R . .
H56B H 0.0131 0.7992 0.8307 0.116 Uiso 1 1 calc R . .
H56C H 0.0112 0.8569 0.7623 0.116 Uiso 1 1 calc R . .
C46 C 0.4098(4) 0.5695(4) 0.2565(5) 0.107(2) Uani 1 1 d . . .
H46A H 0.4186 0.5603 0.2052 0.160 Uiso 1 1 calc R . .
H46B H 0.4519 0.5594 0.3004 0.160 Uiso 1 1 calc R . .
H46C H 0.3966 0.6199 0.2590 0.160 Uiso 1 1 calc R . .
O6A O 0.5984(4) 0.7676(4) 0.6127(4) 0.073(2) Uiso 0.684(12) 1 d P A 1
C66A C 0.6636(5) 0.7241(5) 0.6319(6) 0.086(3) Uiso 0.684(12) 1 d P A 1
H66A H 0.6996 0.7514 0.6177 0.129 Uiso 0.684(12) 1 calc PR A 1
H66B H 0.6547 0.6792 0.6012 0.129 Uiso 0.684(12) 1 calc PR A 1
H66C H 0.6790 0.7131 0.6892 0.129 Uiso 0.684(12) 1 calc PR A 1
O6B O 0.6122(7) 0.7506(7) 0.6332(8) 0.054(4) Uiso 0.316(12) 1 d P A 2
C66B C 0.6131(10) 0.8296(10) 0.6063(12) 0.080(6) Uiso 0.316(12) 1 d P A 2
H66D H 0.6602 0.8429 0.6073 0.120 Uiso 0.316(12) 1 calc PR A 2
H66E H 0.5978 0.8609 0.6429 0.120 Uiso 0.316(12) 1 calc PR A 2
H66F H 0.5818 0.8351 0.5519 0.120 Uiso 0.316(12) 1 calc PR A 2
C16 C 0.0447(5) 0.3241(5) 0.9448(7) 0.145(4) Uani 1 1 d . . .
H16A H 0.0152 0.2927 0.9656 0.218 Uiso 1 1 calc R . .
H16B H 0.0181 0.3661 0.9192 0.218 Uiso 1 1 calc R . .
H16C H 0.0845 0.3398 0.9890 0.218 Uiso 1 1 calc R . .
O1S O 0.7605(3) 0.8025(4) 0.4021(4) 0.142(2) Uani 1 1 d D . .
C1S C 0.7273(3) 0.7946(3) 0.4655(4) 0.0883(17) Uani 1 1 d D . .
H2SA H 0.7629 0.7892 0.5180 0.106 Uiso 1 1 calc R . .
H2SB H 0.6976 0.7512 0.4557 0.106 Uiso 1 1 calc R . .
C2S C 0.6839(4) 0.8604(4) 0.4660(5) 0.117(3) Uani 1 1 d D . .
H1SA H 0.7099 0.8964 0.5051 0.141 Uiso 1 1 calc R . .
H1SB H 0.6407 0.8479 0.4785 0.141 Uiso 1 1 calc R . .
C3S C 0.6689(4) 0.8876(5) 0.3810(5) 0.137(3) Uani 1 1 d D . .
H4SA H 0.6260 0.8656 0.3458 0.165 Uiso 1 1 calc R . .
H4SB H 0.6635 0.9405 0.3790 0.165 Uiso 1 1 calc R . .
C4S C 0.7307(5) 0.8655(5) 0.3556(6) 0.142(3) Uani 1 1 d D . .
H3SA H 0.7164 0.8541 0.2977 0.170 Uiso 1 1 calc R . .
H3SB H 0.7651 0.9049 0.3658 0.170 Uiso 1 1 calc R . .
O2S O 0.2529(5) 0.5758(6) -0.0128(6) 0.129(3) Uani 0.60 1 d PD B 1
C5S C 0.2221(17) 0.6442(10) -0.0481(10) 0.31(2) Uani 0.60 1 d PD B 1
H5SA H 0.1862 0.6347 -0.0995 0.370 Uiso 0.60 1 calc PR B 1
H5SB H 0.2584 0.6744 -0.0594 0.370 Uiso 0.60 1 calc PR B 1
C6S C 0.1898(16) 0.6846(10) 0.0073(11) 0.26(2) Uani 0.60 1 d PD B 1
H6SA H 0.2043 0.7356 0.0128 0.314 Uiso 0.60 1 calc PR B 1
H6SB H 0.1386 0.6820 -0.0117 0.314 Uiso 0.60 1 calc PR B 1
C7S C 0.2187(15) 0.6445(8) 0.0849(8) 0.275(19) Uani 0.60 1 d PD B 1
H7SA H 0.1866 0.6463 0.1179 0.329 Uiso 0.60 1 calc PR B 1
H7SB H 0.2642 0.6641 0.1161 0.329 Uiso 0.60 1 calc PR B 1
C8S C 0.2257(9) 0.5684(6) 0.0567(8) 0.147(5) Uiso 0.60 1 d PD B 1
H8SA H 0.2581 0.5402 0.0998 0.177 Uiso 0.60 1 calc PR B 1
H8SB H 0.1802 0.5440 0.0407 0.177 Uiso 0.60 1 calc PR B 1
O3S O 0.2800(10) 0.6140(13) 0.0601(15) 0.197(8) Uiso 0.40 1 d PD C 2
C9S C 0.2317(12) 0.6134(15) 0.1098(13) 0.152(10) Uiso 0.40 1 d PD C 2
H9SA H 0.2533 0.6377 0.1616 0.182 Uiso 0.40 1 calc PR C 2
H9SB H 0.2209 0.5633 0.1208 0.182 Uiso 0.40 1 calc PR C 2
C10S C 0.1660(9) 0.6522(14) 0.0645(15) 0.143(10) Uiso 0.40 1 d PD C 2
H10A H 0.1433 0.6755 0.1011 0.172 Uiso 0.40 1 calc PR C 2
H10B H 0.1327 0.6200 0.0271 0.172 Uiso 0.40 1 calc PR C 2
C11S C 0.1973(14) 0.7066(12) 0.0208(17) 0.142(11) Uiso 0.40 1 d PD C 2
H11B H 0.2229 0.7445 0.0575 0.170 Uiso 0.40 1 calc PR C 2
H11C H 0.1614 0.7292 -0.0241 0.170 Uiso 0.40 1 calc PR C 2
C12S C 0.2461(14) 0.6596(15) -0.0096(14) 0.147(5) Uiso 0.40 1 d PD C 2
H12B H 0.2200 0.6301 -0.0559 0.177 Uiso 0.40 1 calc PR C 2
H12C H 0.2805 0.6892 -0.0256 0.177 Uiso 0.40 1 calc PR C 2
O4S O 0.0247(10) 0.1194(8) 0.6480(12) 0.224(6) Uiso 0.60 1 d PD D 1
C13S C 0.0949(11) 0.0928(10) 0.6929(17) 0.243(17) Uiso 0.60 1 d PD D 1
C14S C 0.0946(8) 0.0109(9) 0.6875(11) 0.145(7) Uiso 0.60 1 d PD D 1
C15S C 0.0451(9) 0.0031(9) 0.6039(10) 0.167(7) Uiso 0.60 1 d PD D 1
C16S C -0.0113(8) 0.0560(11) 0.6017(13) 0.185(8) Uiso 0.60 1 d PD D 1
O5S O 0.0185(12) -0.0121(9) 0.6601(16) 0.224(6) Uiso 0.40 1 d PD E 2
C20S C -0.0243(8) 0.0534(11) 0.6503(16) 0.130(7) Uiso 0.40 1 d PD E 2
C19S C 0.0229(8) 0.1152(8) 0.6862(13) 0.106(6) Uiso 0.40 1 d PD E 2
C18S C 0.0951(7) 0.0835(8) 0.7114(11) 0.076(4) Uiso 0.40 1 d PD E 2
C17S C 0.0880(12) 0.0150(14) 0.663(3) 0.28(3) Uiso 0.40 1 d PD E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 '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
Mo2 Mo1 N7 90.02(9) .
Mo2 Mo1 N3 92.65(9) .
N7 Mo1 N3 177.19(12) .
Mo2 Mo1 N5 91.67(10) .
N7 Mo1 N5 89.70(12) .
N3 Mo1 N5 91.07(12) .
Mo2 Mo1 N1 92.52(10) .
N7 Mo1 N1 86.35(12) .
N3 Mo1 N1 92.68(12) .
N5 Mo1 N1 174.23(14) .
Mo1 Mo2 O7 93.62(8) .
Mo1 Mo2 N2 92.88(10) .
O7 Mo2 N2 86.45(12) .
Mo1 Mo2 N4 92.64(9) .
O7 Mo2 N4 173.62(12) .
N2 Mo2 N4 91.98(12) .
Mo1 Mo2 N6 93.72(10) .
O7 Mo2 N6 88.18(12) .
N2 Mo2 N6 171.74(13) .
N4 Mo2 N6 92.67(12) .
C4 N7 Mo1 119.1(3) .
C2 N4 C40 117.9(3) .
C2 N4 Mo2 117.6(3) .
C40 N4 Mo2 124.4(3) .
C2 N3 C30 117.5(3) .
C2 N3 Mo1 117.3(3) .
C30 N3 Mo1 124.8(3) .
C3 N5 C50 117.5(4) .
C3 N5 Mo1 117.1(3) .
C50 N5 Mo1 125.0(3) .
C1 N2 C20 120.6(4) .
C1 N2 Mo2 117.2(3) .
C20 N2 Mo2 120.2(3) .
C1 N1 C10 118.2(4) .
C1 N1 Mo1 116.0(3) .
C10 N1 Mo1 125.2(3) .
C3 N6 C60 119.4(4) .
C3 N6 Mo2 116.2(3) .
C60 N6 Mo2 124.3(3) .
C4 O7 Mo2 117.6(3) .
C35 O3 C36 116.8(4) .
C43 O4 C46 116.3(5) .
C23 O2 C26 117.1(4) .
C14 O1 C16 116.9(6) .
C53 O5 C56 115.7(4) .
N3 C2 N4 119.7(4) .
O7 C4 N7 119.4(4) .
O7 C4 C5 117.3(4) .
N7 C4 C5 123.4(4) .
N2 C1 N1 120.8(4) .
N5 C3 N6 120.9(4) .
C41 C40 C44 118.3(4) .
C41 C40 N4 119.2(4) .
C44 C40 N4 122.5(4) .
C6 C5 C7 117.4(4) .
C6 C5 C4 122.5(4) .
C7 C5 C4 120.1(4) .
C21 C20 C25 118.6(4) .
C21 C20 N2 122.5(4) .
C25 C20 N2 118.8(4) .
C7 C6 C5 120.5(4) 3_667
C6 C7 C5 122.2(4) 3_667
C31 C32 C35 120.5(4) .
C61 C60 C65 118.3(4) .
C61 C60 N6 124.0(4) .
C65 C60 N6 117.7(4) .
C12 C10 C11 118.3(5) .
C12 C10 N1 119.4(4) .
C11 C10 N1 122.3(5) .
C30 C33 C34 121.0(4) .
C31 C30 C33 118.1(4) .
C31 C30 N3 119.7(4) .
C33 C30 N3 122.1(4) .
C32 C31 C30 121.0(4) .
C63 C62 C61 121.2(5) .
C35 C34 C33 120.1(4) .
C60 C61 C62 120.2(5) .
C42 C41 C40 121.1(4) .
O4 C43 C45 116.2(5) .
O4 C43 C42 124.7(5) .
C45 C43 C42 119.1(5) .
C62 C63 C64 119.4(4) .
C62 C63 O6A 113.0(5) .
C64 C63 O6A 127.6(6) .
C62 C63 O6B 130.6(7) .
C64 C63 O6B 109.5(7) .
O6A C63 O6B 20.1(5) .
C45 C44 C40 120.2(5) .
C34 C35 O3 124.7(4) .
C34 C35 C32 119.4(4) .
O3 C35 C32 115.9(4) .
C22 C23 O2 123.9(4) .
C22 C23 C24 120.1(5) .
O2 C23 C24 115.8(5) .
C65 C64 C63 119.3(5) .
C43 C42 C41 120.2(5) .
C64 C65 C60 121.5(4) .
C15 C11 C10 119.4(6) .
C23 C22 C21 119.8(4) .
C55 C50 C51 117.6(4) .
C55 C50 N5 119.6(4) .
C51 C50 N5 122.8(4) .
C20 C21 C22 120.6(5) .
C52 C51 C50 120.6(4) .
O5 C53 C54 124.9(4) .
O5 C53 C52 115.9(4) .
C54 C53 C52 119.2(4) .
C24 C25 C20 121.1(4) .
C53 C54 C55 119.7(4) .
C51 C52 C53 121.3(4) .
C10 C12 C13 122.1(5) .
C44 C45 C43 121.1(5) .
C25 C24 C23 119.7(5) .
C50 C55 C54 121.7(4) .
C14 C13 C12 119.4(6) .
C15 C14 C13 119.3(5) .
C15 C14 O1 115.4(6) .
C13 C14 O1 125.3(7) .
C14 C15 C11 121.5(6) .
C63 O6A C66A 113.6(7) .
C63 O6B C66B 108.6(12) .
C4S O1S C1S 107.4(5) .
O1S C1S C2S 108.6(5) .
C1S C2S C3S 102.4(5) .
C4S C3S C2S 104.8(6) .
O1S C4S C3S 107.4(6) .
C5S O2S C8S 102.2(8) .
O2S C5S C6S 111.7(8) .
C7S C6S C5S 101.7(9) .
C6S C7S C8S 102.7(9) .
O2S C8S C7S 105.8(9) .
C12S O3S C9S 105.1(9) .
O3S C9S C10S 108.6(9) .
C9S C10S C11S 98.6(10) .
C10S C11S C12S 101.6(11) .
O3S C12S C11S 103.4(10) .
C13S O4S C16S 105.0(9) .
O4S C13S C14S 108.3(9) .
C15S C14S C13S 98.3(10) .
C16S C15S C14S 104.0(10) .
C15S C16S O4S 105.2(9) .
C20S O5S C17S 103.9(11) .
O5S C20S C19S 107.8(9) .
C20S C19S C18S 105.0(8) .
C19S C18S C17S 104.1(10) .
O5S C17S C18S 103.7(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.0892(5) .
Mo1 N7 2.148(3) .
Mo1 N3 2.152(3) .
Mo1 N5 2.164(3) .
Mo1 N1 2.172(4) .
Mo2 O7 2.119(3) .
Mo2 N2 2.138(4) .
Mo2 N4 2.139(3) .
Mo2 N6 2.141(3) .
N7 C4 1.296(5) .
N4 C2 1.331(5) .
N4 C40 1.425(5) .
N3 C2 1.316(5) .
N3 C30 1.425(5) .
N5 C3 1.316(5) .
N5 C50 1.416(5) .
N2 C1 1.320(6) .
N2 C20 1.427(6) .
N1 C1 1.321(6) .
N1 C10 1.433(6) .
N6 C3 1.326(5) .
N6 C60 1.419(5) .
O7 C4 1.284(5) .
O3 C35 1.375(5) .
O3 C36 1.427(6) .
O4 C43 1.369(6) .
O4 C46 1.423(8) .
O2 C23 1.381(6) .
O2 C26 1.387(6) .
O1 C14 1.384(7) .
O1 C16 1.408(10) .
O5 C53 1.372(5) .
O5 C56 1.417(6) .
C4 C5 1.494(5) .
C40 C41 1.392(6) .
C40 C44 1.397(6) .
C5 C6 1.379(6) .
C5 C7 1.383(6) .
C20 C21 1.371(6) .
C20 C25 1.381(7) .
C6 C7 1.376(6) 3_667
C7 C6 1.376(6) 3_667
C32 C31 1.379(6) .
C32 C35 1.385(6) .
C60 C61 1.379(6) .
C60 C65 1.396(6) .
C10 C12 1.367(7) .
C10 C11 1.405(7) .
C33 C30 1.387(6) .
C33 C34 1.393(6) .
C30 C31 1.383(6) .
C62 C63 1.375(7) .
C62 C61 1.384(6) .
C34 C35 1.370(6) .
C41 C42 1.383(6) .
C43 C45 1.382(7) .
C43 C42 1.382(7) .
C63 C64 1.384(7) .
C63 O6A 1.394(8) .
C63 O6B 1.407(13) .
C44 C45 1.379(7) .
C23 C22 1.359(7) .
C23 C24 1.384(7) .
C64 C65 1.384(6) .
C11 C15 1.380(8) .
C22 C21 1.400(7) .
C50 C55 1.383(6) .
C50 C51 1.397(6) .
C51 C52 1.377(7) .
C53 C54 1.374(6) .
C53 C52 1.379(7) .
C25 C24 1.375(7) .
C54 C55 1.398(7) .
C12 C13 1.387(7) .
C13 C14 1.377(8) .
C14 C15 1.375(9) .
O6A C66A 1.469(12) .
O6B C66B 1.51(2) .
O1S C4S 1.423(7) .
O1S C1S 1.435(6) .
C1S C2S 1.479(6) .
C2S C3S 1.483(6) .
C3S C4S 1.472(7) .
O2S C5S 1.441(9) .
O2S C8S 1.450(9) .
C5S C6S 1.488(8) .
C6S C7S 1.476(9) .
C7S C8S 1.489(8) .
O3S C12S 1.448(9) .
O3S C9S 1.457(9) .
C9S C10S 1.482(9) .
C10S C11S 1.486(9) .
C11S C12S 1.496(9) .
O4S C13S 1.457(9) .
O4S C16S 1.463(9) .
C13S C14S 1.497(9) .
C14S C15S 1.484(9) .
C15S C16S 1.467(8) .
O5S C20S 1.446(9) .
O5S C17S 1.450(10) .
C20S C19S 1.478(8) .
C19S C18S 1.483(8) .
C18S C17S 1.484(9) .
