#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004227.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004227
loop_
_publ_author_name
'Li-Kao, J.'
'González, O.'
'Mariezcurrena, R.'
'Baggio, R.'
'Garland, M. T.'
'Carrillo, D.'
_publ_section_title
;
 A cis-Oxo[diphenylhydrazido(2--)]molybdenum Complex:
 (Et₃NH)₂[MoO(NNPh₂)(SC₆H₄CO₂)₂]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2486
_journal_page_last               2489
_journal_paper_doi               10.1107/S0108270195006007
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '[MoO(NNPh2) (SC6H4CO2)2]-2 [(Et3NH)+1]2 '
_chemical_formula_sum            'C38 H50 Mo N4 O5 S2'
_chemical_formula_weight         802.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                98.49
_cell_angle_beta                 96.44
_cell_angle_gamma                117.360(10)
_cell_formula_units_Z            2
_cell_length_a                   11.357(4)
_cell_length_b                   11.643(4)
_cell_length_c                   17.638(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     2005.2(14)
_computing_cell_refinement       P3/P4-PC
_computing_data_collection       'P3/P4-PC (Siemens, 1991)'
_computing_data_reduction        'XDISK in SHELXTL/PC (Sheldrick, 1991)'
_computing_molecular_graphics    'XP in SHELXTL/PC'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'XS in SHELXTL/PC'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       θ/2θ
_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  0.0094
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5710
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       Prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.054
_refine_ls_goodness_of_fit_obs   1.065
_refine_ls_hydrogen_treatment    'H atoms not refined, riding on host atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         5270
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      1.073
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_obs          0.0285
_refine_ls_shift/esd_max         0.026
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0348P)² + 1.4374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0744
_refine_ls_wR_factor_obs         0.0702
_reflns_number_observed          4688
_reflns_number_total             5272
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cr1181.cif
_cod_data_source_block           tmp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (41
time).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_contact_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (65
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (24
times).

'_geom_torsion_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (113 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(Fo^2^) +
(0.0348P)^2^ + 1.4374P] where P=(Fo^2^+2Fc^2^)/3' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(Fo^2^) + (0.0348P)^2^ +
1.4374P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2004227
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_type_symbol
Mo 1 .10852(2) -0.13424(2) .246720(10) .03728(10) Uani d . . Mo
S1 1 -.04385(8) -0.37611(8) .18426(5) .0499(2) Uani d . . S
S2 1 .30370(9) .08272(8) .30143(4) .0509(2) Uani d . . S
O1 1 .3675(3) -0.3219(2) .2283(2) .0857(9) Uani d . . O
O2 1 .2590(2) -0.2061(2) .23002(12) .0452(5) Uani d . . O
O3 1 .1922(3) -.0135(2) .03139(12) .0651(7) Uani d . . O
O4 1 .1574(2) -.0948(2) .13567(11) .0526(5) Uani d . . O
O5 1 -.0232(2) -0.1033(2) .22814(14) .0620(6) Uani d . . O
N1 1 .0900(2) -0.1966(2) .41022(13) .0439(6) Uani d . . N
N2 1 .1031(2) -0.1682(2) .34145(13) .0412(6) Uani d . . N
C1 1 -.0259(3) -0.2061(3) .4401(2) .0509(8) Uani d D . C
C2 1 -0.1502(3) -0.2664(4) .3903(2) .0847(12) Uani d D . C
H2 1 -0.1600(3) -0.3022(4) .3365(2) .080 Uiso calc R . H
C3 1 -0.2614(4) -0.2744(6) .4198(3) .127(2) Uani d D . C
H3 1 -0.3481(4) -0.3157(6) .3861(3) .080 Uiso calc R . H
C4 1 -0.2460(5) -0.2222(6) .4980(3) .119(2) Uani d D . C
H4 1 -0.3229(5) -0.2297(6) .5180(3) .080 Uiso calc R . H
C5 1 -0.1217(5) -0.1598(5) .5470(3) .095(2) Uani d D . C
H5 1 -0.1116(5) -0.1221(5) .6004(3) .080 Uiso calc R . H
C6 1 -.0109(4) -0.1521(4) .5180(2) .0682(10) Uani d D . C
H6 1 .0758(4) -0.1095(4) .5518(2) .080 Uiso calc R . H
C7 1 .1851(3) -0.2273(3) .4501(2) .0435(7) Uani d D . C
C8 1 .3191(3) -0.1640(3) .4420(2) .0603(9) Uani d D . C
H8 1 .3481(3) -.0980(3) .4120(2) .080 Uiso calc R . H
C9 1 .4101(3) -0.1975(4) .4777(2) .0794(12) Uani d D . C
H9 1 .5020(3) -0.1539(4) .4725(2) .080 Uiso calc R . H
C10 1 .3689(4) -0.2930(4) .5206(2) .0810(12) Uani d D . C
H10 1 .4318(4) -0.3160(4) .5447(2) .080 Uiso calc R . H
C11 1 .2362(4) -0.3557(4) .5288(2) .0684(10) Uani d D . C
H11 1 .2080(4) -0.4214(4) .5588(2) .080 Uiso calc R . H
C12 1 .1430(3) -0.3237(3) .4936(2) .0535(8) Uani d D . C
H12 1 .0514(3) -0.3674(3) .4992(2) .080 Uiso calc R . H
C13 1 .0183(3) -0.4537(3) .2442(2) .0420(7) Uani d D . C
C14 1 -.0762(3) -0.5609(3) .2700(2) .0548(8) Uani d D . C
H14 1 -0.1698(3) -0.5874(3) .2564(2) .080 Uiso calc R . H
C15 1 -.0351(4) -0.6288(3) .3153(2) .0659(10) Uani d D . C
H15 1 -0.1004(4) -0.7005(3) .3329(2) .080 Uiso calc R . H
C16 1 .0990(4) -0.5932(3) .3346(2) .0691(10) Uani d D . C
H16 1 .1267(4) -0.6398(3) .3658(2) .080 Uiso calc R . H
C17 1 .1938(3) -0.4897(3) .3090(2) .0594(9) Uani d D . C
H17 1 .2866(3) -0.4666(3) .3218(2) .080 Uiso calc R . H
C18 1 .1555(3) -0.4183(3) .2645(2) .0439(7) Uani d D . C
C19 1 .2664(3) -0.3082(3) .2387(2) .0489(8) Uani d . . C
C20 1 .3783(3) .1695(3) .2308(2) .0442(7) Uani d D . C
C21 1 .4881(3) .2967(3) .2635(2) .0670(10) Uani d D . C
H21 1 .5127(3) .3279(3) .3188(2) .080 Uiso calc R . H
C22 1 .5613(4) .3775(4) .2173(3) .0795(12) Uani d D . C
H22 1 .6357(4) .4628(4) .2410(3) .080 Uiso calc R . H
C23 1 .5273(4) .3356(4) .1376(2) .0749(11) Uani d D . C
H23 1 .5787(4) .3906(4) .1057(2) .080 Uiso calc R . H
C24 1 .4180(3) .2129(3) .1040(2) .0602(9) Uani d D . C
H24 1 .3937(3) .1847(3) .0485(2) .080 Uiso calc R . H
C25 1 .3412(3) .1278(3) .1492(2) .0426(7) Uani d D . C
C26 1 .2233(3) -.0011(3) .1039(2) .0430(7) Uani d . . C
N3X .50 -.0054(6) -0.2584(7) -.0440(3) .043(3) Uani d PDU 1 N
H3X .50 .0616(6) -0.1781(7) -.0174(3) .080 Uiso calc PR 1 H
C31X .50 -0.1281(9) -0.2684(11) -.0178(6) .062(3) Uani d PDU 1 C
H31A .50 -0.1496(9) -0.2080(11) -.0386(6) .080 Uiso calc PR 1 H
H31B .50 -0.1061(9) -0.2390(11) .0376(6) .080 Uiso calc PR 1 H
C32X .50 -0.2540(11) -0.4022(16) -.0389(15) .150(12) Uani d PDU 1 C
H32A .50 -0.3250(11) -0.3949(16) -.0187(15) .080 Uiso calc PR 1 H
H32B .50 -0.2361(11) -0.4638(16) -.0169(15) .080 Uiso calc PR 1 H
H32C .50 -0.2803(11) -0.4323(16) -.0942(15) .080 Uiso calc PR 1 H
C33X .50 .0358(9) -0.3532(7) -.0195(4) .041(3) Uani d PDU 1 C
H33A .50 -.0269(9) -0.4398(7) -.0495(4) .080 Uiso calc PR 1 H
H33B .50 .0299(9) -0.3531(7) .0338(4) .080 Uiso calc PR 1 H
C34X .50 .1767(12) -0.3250(17) -.0281(12) .072(4) Uani d PDU 1 C
H34A .50 .1947(12) -0.3901(17) -.0111(12) .080 Uiso calc PR 1 H
H34B .50 .2408(12) -0.2396(17) .0030(12) .080 Uiso calc PR 1 H
H34C .50 .1833(12) -0.3275(17) -.0814(12) .080 Uiso calc PR 1 H
C35X .50 -.0049(8) -0.2542(6) -0.1274(3) .039(2) Uani d PDU 1 C
H35A .50 -.0666(8) -0.3402(6) -0.1587(3) .080 Uiso calc PR 1 H
H35B .50 .0829(8) -0.2334(6) -0.1365(3) .080 Uiso calc PR 1 H
C36X .50 -.042(2) -0.1558(16) -0.1543(8) .059(4) Uani d PDU 1 C
H36A .50 -.039(2) -0.1594(16) -0.2082(8) .080 Uiso calc PR 1 H
H36B .50 .021(2) -.0689(16) -0.1245(8) .080 Uiso calc PR 1 H
H36C .50 -0.131(2) -0.1770(16) -0.1470(8) .080 Uiso calc PR 1 H
N3Y .50 -.0220(9) -0.2527(9) -.0418(4) .060(4) Uani d PDU 2 N
H3Y .50 .0462(9) -0.1702(9) -.0200(4) .080 Uiso calc PR 2 H
C31Y .50 -0.1360(11) -0.2735(12) -.0014(6) .074(4) Uiso d PD 2 C
H31C .50 -0.1572(11) -0.2036(12) -.0020(6) .080 Uiso calc PR 2 H
H31D .50 -0.1129(11) -0.2763(12) .0515(6) .080 Uiso calc PR 2 H
C32Y .50 -0.2549(7) -0.4045(14) -.0458(11) .117(10) Uani d PDU 2 C
H32D .50 -0.3308(7) -0.4224(14) -.0221(11) .080 Uiso calc PR 2 H
H32E .50 -0.2321(7) -0.4733(14) -.0447(11) .080 Uiso calc PR 2 H
H32F .50 -0.2767(7) -0.4002(14) -.0986(11) .080 Uiso calc PR 2 H
C33Y .50 .0290(13) -0.3467(13) -.0295(9) .117(7) Uiso d PD 2 C
H33C .50 -.0177(13) -0.4230(13) -.0713(9) .080 Uiso calc PR 2 H
H33D .50 .0071(13) -0.3744(13) .0175(9) .080 Uiso calc PR 2 H
C34Y .50 .1791(14) -0.2929(18) -.0242(14) .093(6) Uani d PDU 2 C
H34D .50 .2023(14) -0.3596(18) -.0163(14) .080 Uiso calc PR 2 H
H34E .50 .2274(14) -0.2180(18) .0186(14) .080 Uiso calc PR 2 H
H34F .50 .2023(14) -0.2672(18) -.0714(14) .080 Uiso calc PR 2 H
C35Y .50 -.0598(13) -0.2592(12) -0.1263(4) .133(7) Uiso d PD 2 C
H35C .50 -0.1558(13) -0.3040(12) -0.1414(4) .080 Uiso calc PR 2 H
H35D .50 -.0281(13) -0.3107(12) -0.1554(4) .080 Uiso calc PR 2 H
C36Y .50 -.005(2) -0.1264(15) -0.1482(9) .068(5) Uani d PDU 2 C
H36D .50 -.034(2) -0.1393(15) -0.2030(9) .080 Uiso calc PR 2 H
H36E .50 .091(2) -.0814(15) -0.1349(9) .080 Uiso calc PR 2 H
H36F .50 -.038(2) -.0747(15) -0.1206(9) .080 Uiso calc PR 2 H
N4X .50 .5675(8) -0.1167(7) .2018(3) .046(3) Uani d PDU 3 N
H4X .50 .5036(8) -0.1848(7) .2174(3) .080 Uiso calc PR 3 H
C41X .50 .6784(7) -0.1492(7) .1970(4) .064(2) Uani d PDU 3 C
H41A .50 .7125(7) -0.1527(7) .2478(4) .080 Uiso calc PR 3 H
H41B .50 .7497(7) -.0791(7) .1816(4) .080 Uiso calc PR 3 H
C42X .50 .6393(13) -0.2785(10) .1408(7) .107(5) Uani d PDU 3 C
H42A .50 .7161(13) -0.2914(10) .1414(7) .080 Uiso calc PR 3 H
H42B .50 .6075(13) -0.2753(10) .0894(7) .080 Uiso calc PR 3 H
H42C .50 .5698(13) -0.3499(10) .1564(7) .080 Uiso calc PR 3 H
C43X .50 .6036(8) .0029(6) .2629(4) .075(2) Uani d PDU 3 C
H43A .50 .5265(8) .0153(6) .2626(4) .080 Uiso calc PR 3 H
H43B .50 .6726(8) .0783(6) .2500(4) .080 Uiso calc PR 3 H
C44X .50 .652(2) -.0043(18) .3444(4) .197(13) Uani d PDU 3 C
H44A .50 .674(2) .0750(18) .3805(4) .080 Uiso calc PR 3 H
H44B .50 .731(2) -.0144(18) .3456(4) .080 Uiso calc PR 3 H
H44C .50 .583(2) -.0781(18) .3584(4) .080 Uiso calc PR 3 H
C45X .50 .4999(8) -0.1150(8) .1253(4) .083(3) Uani d PDU 3 C
H45A .50 .4178(8) -0.1152(8) .1317(4) .080 Uiso calc PR 3 H
H45B .50 .4765(8) -0.1949(8) .0892(4) .080 Uiso calc PR 3 H
C46X .50 .5795(13) -.0005(11) .0895(6) .109(4) Uani d PDU 3 C
H46A .50 .5269(13) -.0093(11) .0410(6) .080 Uiso calc PR 3 H
H46B .50 .6606(13) -.0004(11) .0809(6) .080 Uiso calc PR 3 H
H46C .50 .6012(13) .0804(11) .1240(6) .080 Uiso calc PR 3 H
N4Y .50 .5830(9) -0.1240(7) .1990(4) .065(4) Uani d PDU 4 N
H4Y .50 .5101(9) -0.1916(7) .2090(4) .080 Uiso calc PR 4 H
C41Y .50 .6417(13) -0.1846(11) .1456(5) .110(4) Uani d PDU 4 C
H41C .50 .7324(13) -0.1223(11) .1454(5) .080 Uiso calc PR 4 H
H41D .50 .5900(13) -0.2148(11) .0937(5) .080 Uiso calc PR 4 H
C42Y .50 .6366(13) -0.2991(9) .1778(7) .092(4) Uani d PDU 4 C
H42D .50 .6730(13) -0.3427(9) .1461(7) .080 Uiso calc PR 4 H
H42E .50 .5452(13) -0.3600(9) .1779(7) .080 Uiso calc PR 4 H
H42F .50 .6882(13) -0.2670(9) .2299(7) .080 Uiso calc PR 4 H
C43Y .50 .6768(8) -.0482(10) .2755(4) .112(3) Uani d PDU 4 C
H43C .50 .7501(8) .0298(10) .2679(4) .080 Uiso calc PR 4 H
H43D .50 .7129(8) -0.1004(10) .2941(4) .080 Uiso calc PR 4 H
C44Y .50 .6121(16) -.0089(16) .3373(6) .105(5) Uani d PDU 4 C
H44D .50 .6778(16) .0391(16) .3845(6) .080 Uiso calc PR 4 H
H44E .50 .5401(16) -.0864(16) .3464(6) .080 Uiso calc PR 4 H
H44F .50 .5777(16) .0453(16) .3200(6) .080 Uiso calc PR 4 H
C45Y .50 .5325(8) -.0454(8) .1603(6) .095(4) Uani d PDU 4 C
H45C .50 .4913(8) -.0126(8) .1951(6) .080 Uiso calc PR 4 H
H45D .50 .4649(8) -0.1024(8) .1152(6) .080 Uiso calc PR 4 H
C46Y .50 .6415(11) .0698(10) .1361(8) .116(5) Uani d PDU 4 C
H46D .50 .6028(11) .1157(10) .1119(8) .080 Uiso calc PR 4 H
H46E .50 .6819(11) .0378(10) .1002(8) .080 Uiso calc PR 4 H
H46F .50 .7086(11) .1287(10) .1811(8) .080 Uiso calc PR 4 H
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'
S S 0.1246 0.1234 '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_publ_flag
O5 Mo N2 103.20(11) y
O5 Mo O4 89.70(10) y
N2 Mo O4 167.00(10) y
O5 Mo O2 161.53(10) y
N2 Mo O2 91.62(9) y
O4 Mo O2 76.07(8) y
O5 Mo S2 104.58(9) y
N2 Mo S2 90.34(8) y
O4 Mo S2 84.72(6) y
O2 Mo S2 86.03(6) y
O5 Mo S1 90.54(8) y
N2 Mo S1 90.86(8) y
O4 Mo S1 90.67(6) y
O2 Mo S1 78.12(6) y
S2 Mo S1 164.14(3) y
C13 S1 Mo 102.18(10) y
C20 S2 Mo 114.22(10) y
C19 O2 Mo 134.8(2) y
C26 O4 Mo 141.8(2) y
N2 N1 C7 119.1(2) y
N2 N1 C1 118.5(2) y
C7 N1 C1 122.2(2) y
N1 N2 Mo 176.1(2) y
C2 C1 C6 120.7(3) y
C2 C1 N1 119.5(3) y
C6 C1 N1 119.8(3) y
C1 C2 C3 118.9(4) y
C4 C3 C2 120.0(4) y
C5 C4 C3 120.8(4) y
C4 C5 C6 119.4(4) y
C5 C6 C1 120.1(4) y
C12 C7 C8 120.1(3) y
C12 C7 N1 120.4(3) y
C8 C7 N1 119.4(3) y
C9 C8 C7 119.6(3) y
C10 C9 C8 120.5(3) y
C9 C10 C11 119.9(3) y
C10 C11 C12 120.7(3) y
C7 C12 C11 119.2(3) y
C14 C13 C18 118.1(3) y
C14 C13 S1 117.8(2) y
C18 C13 S1 124.0(2) y
C15 C14 C13 120.9(3) y
C16 C15 C14 120.4(3) y
C15 C16 C17 120.0(3) y
C16 C17 C18 120.9(3) y
C17 C18 C13 119.7(3) y
C17 C18 C19 116.8(3) y
C13 C18 C19 123.5(3) y
O1 C19 O2 122.2(3) y
O1 C19 C18 116.7(3) y
O2 C19 C18 121.1(3) y
C25 C20 C21 118.1(3) y
C25 C20 S2 128.5(2) y
C21 C20 S2 113.5(2) y
C22 C21 C20 121.6(3) y
C23 C22 C21 120.4(3) y
C22 C23 C24 119.2(3) y
C23 C24 C25 122.0(3) y
C20 C25 C24 118.7(3) y
C20 C25 C26 125.8(2) y
C24 C25 C26 115.5(3) y
O3 C26 O4 120.4(3) y
O3 C26 C25 117.0(2) y
O4 C26 C25 122.6(3) y
C31X N3X C35X 114.9(5) n
C31X N3X C33X 113.7(4) n
C35X N3X C33X 113.2(4) n
N3X C31X C32X 118.0(5) n
N3X C33X C34X 115.0(5) n
N3X C35X C36X 114.9(5) n
C35Y N3Y C33Y 111.7(5) n
C35Y N3Y C31Y 111.5(5) n
C33Y N3Y C31Y 111.4(5) n
N3Y C31Y C32Y 106.3(7) n
N3Y C33Y C34Y 115.4(6) n
N3Y C35Y C36Y 114.8(5) n
C41X N4X C45X 114.1(4) n
C41X N4X C43X 114.4(5) n
C45X N4X C43X 111.9(4) n
N4X C41X C42X 115.1(5) n
N4X C43X C44X 113.8(5) n
N4X C45X C46X 116.6(5) n
C43Y N4Y C41Y 112.2(5) n
C43Y N4Y C45Y 113.1(5) n
C41Y N4Y C45Y 111.4(4) n
N4Y C41Y C42Y 105.1(6) n
N4Y C43Y C44Y 114.1(5) n
N4Y C45Y C46Y 113.7(5) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo O5 1.701(2) y
Mo N2 1.774(2) y
Mo O4 2.152(2) y
Mo O2 2.250(2) y
Mo S2 2.4248(11) y
Mo S1 2.5131(11) y
S1 C13 1.770(3) y
S2 C20 1.763(3) y
O1 C19 1.259(4) y
O2 C19 1.260(3) y
O3 C26 1.256(3) y
O4 C26 1.261(3) y
N1 N2 1.310(3) y
N1 C7 1.431(4) y
N1 C1 1.436(4) y
C1 C2 1.374(4) y
C1 C6 1.381(6) y
C2 C3 1.389(7) y
C3 C4 1.379(8) y
C4 C5 1.366(8) y
C5 C6 1.381(7) y
C7 C12 1.386(4) y
C7 C8 1.388(4) y
C8 C9 1.384(4) y
C9 C10 1.371(5) y
C10 C11 1.376(5) y
C11 C12 1.387(6) y
C13 C14 1.401(4) y
C13 C18 1.403(4) y
C14 C15 1.386(4) y
C15 C16 1.367(5) y
C16 C17 1.376(4) y
C17 C18 1.394(4) y
C18 C19 1.501(4) y
C20 C25 1.399(4) y
C20 C21 1.404(4) y
C21 C22 1.378(5) y
C22 C23 1.367(7) y
C23 C24 1.374(5) y
C24 C25 1.404(4) y
C25 C26 1.498(4) y
N3X C31X 1.477(3) n
N3X C35X 1.480(3) n
N3X C33X 1.481(3) n
C31X C32X 1.507(3) n
C33X C34X 1.509(3) n
C35X C36X 1.509(3) n
N3Y C35Y 1.485(3) n
N3Y C33Y 1.485(3) n
N3Y C31Y 1.487(3) n
C31Y C32Y 1.510(3) n
C33Y C34Y 1.508(3) n
C35Y C36Y 1.508(3) n
N4X C41X 1.479(3) n
N4X C45X 1.483(3) n
N4X C43X 1.484(3) n
C41X C42X 1.514(3) n
C43X C44X 1.510(3) n
C45X C46X 1.504(3) n
N4Y C43Y 1.482(3) n
N4Y C41Y 1.485(3) n
N4Y C45Y 1.486(3) n
C41Y C42Y 1.504(3) n
C43Y C44Y 1.511(3) n
C45Y C46Y 1.508(3) n
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
H4 O1 1.73 1_555 n
H3 O3 1.80 1_555 n
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O5 Mo S1 C13 -143.16(12) n
N2 Mo S1 C13 -39.96(12) n
O4 Mo S1 C13 127.13(11) n
O2 Mo S1 C13 51.53(11) n
S2 Mo S1 C13 54.30(14) n
O5 Mo S2 C20 -83.35(14) n
N2 Mo S2 C20 172.91(13) n
O4 Mo S2 C20 4.96(12) n
O2 Mo S2 C20 81.31(12) n
S1 Mo S2 C20 78.59(15) n
O5 Mo O2 C19 -94.5(4) n
N2 Mo O2 C19 49.2(3) n
O4 Mo O2 C19 -135.1(3) n
S2 Mo O2 C19 139.4(3) n
S1 Mo O2 C19 -41.4(3) n
O5 Mo O4 C26 86.2(3) n
N2 Mo O4 C26 -86.6(5) n
O2 Mo O4 C26 -105.7(3) n
S2 Mo O4 C26 -18.5(3) n
S1 Mo O4 C26 176.7(3) n
C7 N1 N2 Mo 151.(3) n
C1 N1 N2 Mo -24.(3) n
O5 Mo N2 N1 31.(3) n
O4 Mo N2 N1 -157.(3) n
O2 Mo N2 N1 -138.(3) n
S2 Mo N2 N1 136.(3) n
S1 Mo N2 N1 -60.(3) n
N2 N1 C1 C2 40.4(4) n
C7 N1 C1 C2 -134.5(3) n
N2 N1 C1 C6 -138.2(3) n
C7 N1 C1 C6 46.9(4) n
C6 C1 C2 C3 -1.1(6) n
N1 C1 C2 C3 -179.7(4) n
C1 C2 C3 C4 0.0(8) n
C2 C3 C4 C5 1.4(9) n
C3 C4 C5 C6 -1.6(8) n
C4 C5 C6 C1 0.5(6) n
C2 C1 C6 C5 0.8(5) n
N1 C1 C6 C5 179.4(3) n
N2 N1 C7 C12 -143.0(3) n
C1 N1 C7 C12 31.9(4) n
N2 N1 C7 C8 34.2(4) n
C1 N1 C7 C8 -151.0(3) n
C12 C7 C8 C9 -0.2(5) n
N1 C7 C8 C9 -177.3(3) n
C7 C8 C9 C10 0.3(6) n
C8 C9 C10 C11 -0.5(7) n
C9 C10 C11 C12 0.4(6) n
C8 C7 C12 C11 0.1(5) n
N1 C7 C12 C11 177.2(3) n
C10 C11 C12 C7 -0.2(5) n
Mo S1 C13 C14 133.2(2) n
Mo S1 C13 C18 -49.7(2) n
C18 C13 C14 C15 0.8(4) n
S1 C13 C14 C15 178.1(2) n
C13 C14 C15 C16 -0.8(5) n
C14 C15 C16 C17 -0.2(5) n
C15 C16 C17 C18 1.3(5) n
C16 C17 C18 C13 -1.3(5) n
C16 C17 C18 C19 -179.4(3) n
C14 C13 C18 C17 0.2(4) n
S1 C13 C18 C17 -176.9(2) n
C14 C13 C18 C19 178.2(3) n
S1 C13 C18 C19 1.1(4) n
Mo O2 C19 O1 -176.7(2) n
Mo O2 C19 C18 1.5(5) n
C17 C18 C19 O1 29.5(4) n
C13 C18 C19 O1 -148.5(3) n
C17 C18 C19 O2 -148.8(3) n
C13 C18 C19 O2 33.2(4) n
Mo S2 C20 C25 -1.7(3) n
Mo S2 C20 C21 177.9(2) n
C25 C20 C21 C22 -2.2(5) n
S2 C20 C21 C22 178.1(3) n
C20 C21 C22 C23 0.6(6) n
C21 C22 C23 C24 1.1(6) n
C22 C23 C24 C25 -1.2(6) n
C21 C20 C25 C24 2.1(4) n
S2 C20 C25 C24 -178.3(2) n
C21 C20 C25 C26 -176.9(3) n
S2 C20 C25 C26 2.7(4) n
C23 C24 C25 C20 -0.5(5) n
C23 C24 C25 C26 178.6(3) n
Mo O4 C26 O3 -156.8(2) n
Mo O4 C26 C25 23.6(5) n
C20 C25 C26 O3 169.0(3) n
C24 C25 C26 O3 -10.0(4) n
C20 C25 C26 O4 -11.5(4) n
C24 C25 C26 O4 169.6(3) n
C35X N3X C31X C32X 78.2(15) n
C33X N3X C31X C32X -54.4(16) n
C31X N3X C33X C34X -166.2(10) n
C35X N3X C33X C34X 60.4(11) n
C31X N3X C35X C36X 48.9(11) n
C33X N3X C35X C36X -178.2(9) n
C35Y N3Y C31Y C32Y 55.4(11) n
C33Y N3Y C31Y C32Y -70.2(11) n
C35Y N3Y C33Y C34Y 88.5(15) n
C31Y N3Y C33Y C34Y -146.0(14) n
C33Y N3Y C35Y C36Y -132.3(11) n
C31Y N3Y C35Y C36Y 102.3(12) n
C45X N4X C41X C42X -55.2(9) n
C43X N4X C41X C42X 174.0(8) n
C41X N4X C43X C44X -57.3(13) n
C45X N4X C43X C44X 170.8(11) n
C41X N4X C45X C46X -72.0(9) n
C43X N4X C45X C46X 59.9(9) n
C43Y N4Y C41Y C42Y 73.8(11) n
C45Y N4Y C41Y C42Y -158.3(9) n
C41Y N4Y C43Y C44Y -168.0(10) n
C45Y N4Y C43Y C44Y 65.0(12) n
C43Y N4Y C45Y C46Y 65.7(10) n
C41Y N4Y C45Y C46Y -61.8(10) n
