#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:08:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179314 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321135.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_4321135
loop_
_publ_author_name
'F. Albert Cotton'
'Carlos A. Murillo'
'Hong-Cai Zhou'
_publ_section_title
;
 Oxidative Scission of a Mo-Mo Quadruple Bond
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3261
_journal_page_last               3264
_journal_paper_doi               10.1021/ic000092t
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety
'Mo2 (C17 H16 N3)4 (B F4),5(C2 H3 N),(C4 H10 O)'
_chemical_formula_structural     'Mo2 (DPhIP)4 (BF4)2,5(CH3CN),(Et2O)'
_chemical_formula_sum            'C82 H89 B2 F8 Mo2 N17 O'
_chemical_formula_weight         1694.20
_chemical_melting_point          ?
_chemical_name_systematic
; 
 Tetrakis(2,6-di(phenylimino)piperidinato)dimolybdenum(III,III) 
bis(tetrafluoroborate) 
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.48(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.523(5)
_cell_length_b                   27.418(5)
_cell_length_c                   18.163(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     8213(3)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL V.5 (Siemens, 1994)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'ELLipsoid-mask Fitting'
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29358
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         10343
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.136
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_obs          0.0535
_refine_ls_shift/esd_max         -0.022
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0561P)²+36.3676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1472
_refine_ls_wR_factor_obs         0.1310
_reflns_number_observed          9244
_reflns_number_total             10516
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000092t_1.cif
_cod_data_source_block           2.5CH3CN.Et2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0561P)^2^+36.3676P] 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^)+(0.0561P)^2^+36.3676P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8213.0(32)
_cod_database_code               4321135
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.81419(2) 0.209365(14) 0.92112(2) 0.01795(14) Uani 1 d . .
Mo2 Mo 0.77174(2) 0.315429(14) 0.92756(2) 0.01830(14) Uani 1 d . .
N11 N 0.7147(2) 0.30051(14) 1.0296(2) 0.0220(9) Uani 1 d . .
N12 N 0.7323(2) 0.21997(14) 1.0079(2) 0.0224(9) Uani 1 d . .
N13 N 0.7701(2) 0.14619(14) 0.9827(2) 0.0228(9) Uani 1 d . .
C101 C 0.6857(3) 0.3384(2) 1.0766(3) 0.0300(12) Uani 1 d . .
C102 C 0.6043(4) 0.3504(2) 1.0735(3) 0.046(2) Uani 1 d . .
H10A H 0.5676(4) 0.3338(2) 1.0408(3) 0.055 Uiso 1 calc R .
C103 C 0.5765(5) 0.3869(3) 1.1185(4) 0.067(2) Uani 1 d . .
H10B H 0.5210(5) 0.3947(3) 1.1170(4) 0.081 Uiso 1 calc R .
C104 C 0.6305(6) 0.4116(3) 1.1652(4) 0.075(3) Uani 1 d . .
H10C H 0.6121(6) 0.4368(3) 1.1949(4) 0.090 Uiso 1 calc R .
C105 C 0.7111(6) 0.3996(2) 1.1688(4) 0.067(2) Uani 1 d . .
H10D H 0.7476(6) 0.4163(2) 1.2016(4) 0.081 Uiso 1 calc R .
C106 C 0.7388(4) 0.3631(2) 1.1244(3) 0.0432(15) Uani 1 d . .
H10E H 0.7942(4) 0.3550(2) 1.1268(3) 0.052 Uiso 1 calc R .
C107 C 0.7016(3) 0.2554(2) 1.0491(3) 0.0227(11) Uani 1 d . .
C108 C 0.6547(3) 0.2417(2) 1.1149(3) 0.0330(12) Uani 1 d . .
H10F H 0.6640(3) 0.2665(2) 1.1534(3) 0.040 Uiso 1 calc R .
H10G H 0.5966(3) 0.2416(2) 1.1003(3) 0.040 Uiso 1 calc R .
C109 C 0.6784(4) 0.1924(2) 1.1464(3) 0.0413(14) Uani 1 d . .
H10H H 0.6409(4) 0.1831(2) 1.1839(3) 0.050 Uiso 1 calc R .
H10I H 0.7331(4) 0.1941(2) 1.1702(3) 0.050 Uiso 1 calc R .
C110 C 0.6759(4) 0.1543(2) 1.0856(3) 0.0370(14) Uani 1 d . .
H11A H 0.6976(4) 0.1233(2) 1.1050(3) 0.044 Uiso 1 calc R .
H11B H 0.6198(4) 0.1489(2) 1.0666(3) 0.044 Uiso 1 calc R .
C111 C 0.7257(3) 0.1720(2) 1.0250(3) 0.0246(11) Uani 1 d . .
C112 C 0.7764(3) 0.0945(2) 0.9881(3) 0.0277(12) Uani 1 d . .
C113 C 0.8528(3) 0.0730(2) 0.9945(3) 0.0360(13) Uani 1 d . .
H11C H 0.8995(3) 0.0926(2) 0.9942(3) 0.043 Uiso 1 calc R .
C114 C 0.8601(4) 0.0224(2) 1.0011(3) 0.047(2) Uani 1 d . .
H11D H 0.9118(4) 0.0081(2) 1.0058(3) 0.056 Uiso 1 calc R .
C115 C 0.7929(5) -0.0060(2) 1.0010(4) 0.055(2) Uani 1 d . .
H11E H 0.7981(5) -0.0400(2) 1.0063(4) 0.066 Uiso 1 calc R .
C116 C 0.7175(5) 0.0147(2) 0.9933(4) 0.055(2) Uani 1 d . .
H11F H 0.6714(5) -0.0054(2) 0.9928(4) 0.066 Uiso 1 calc R .
C117 C 0.7078(4) 0.0647(2) 0.9862(3) 0.0391(14) Uani 1 d . .
H11G H 0.6556(4) 0.0784(2) 0.9802(3) 0.047 Uiso 1 calc R .
N21 N 0.7130(2) 0.20017(14) 0.8416(2) 0.0211(9) Uani 1 d . .
N22 N 0.6751(2) 0.27740(14) 0.8663(2) 0.0208(9) Uani 1 d . .
N23 N 0.6619(2) 0.35518(14) 0.8867(2) 0.0231(9) Uani 1 d . .
C201 C 0.6993(3) 0.1563(2) 0.7984(3) 0.0256(12) Uani 1 d . .
C202 C 0.7373(3) 0.1509(2) 0.7330(3) 0.0320(13) Uani 1 d . .
H20A H 0.7725(3) 0.1751(2) 0.7172(3) 0.038 Uiso 1 calc R .
C203 C 0.7225(4) 0.1090(2) 0.6909(3) 0.046(2) Uani 1 d . .
H20B H 0.7478(4) 0.1048(2) 0.6464(3) 0.055 Uiso 1 calc R .
C204 C 0.6711(4) 0.0737(2) 0.7143(3) 0.050(2) Uani 1 d . .
H20C H 0.6613(4) 0.0455(2) 0.6858(3) 0.060 Uiso 1 calc R .
C205 C 0.6339(4) 0.0795(2) 0.7790(3) 0.045(2) Uani 1 d . .
H20D H 0.5985(4) 0.0553(2) 0.7946(3) 0.054 Uiso 1 calc R .
C206 C 0.6483(3) 0.1207(2) 0.8215(3) 0.0320(12) Uani 1 d . .
H20E H 0.6232(3) 0.1243(2) 0.8662(3) 0.038 Uiso 1 calc R .
C207 C 0.6593(3) 0.2351(2) 0.8308(2) 0.0205(11) Uani 1 d . .
C208 C 0.5834(3) 0.2299(2) 0.7817(3) 0.0296(12) Uani 1 d . .
H20F H 0.5422(3) 0.2132(2) 0.8090(3) 0.036 Uiso 1 calc R .
H20G H 0.5951(3) 0.2094(2) 0.7394(3) 0.036 Uiso 1 calc R .
C209 C 0.5494(3) 0.2783(2) 0.7536(3) 0.0341(13) Uani 1 d . .
H20H H 0.5843(3) 0.2917(2) 0.7169(3) 0.041 Uiso 1 calc R .
H20I H 0.4952(3) 0.2733(2) 0.7299(3) 0.041 Uiso 1 calc R .
C210 C 0.5447(3) 0.3139(2) 0.8171(3) 0.0293(12) Uani 1 d . .
H21A H 0.5284(3) 0.3461(2) 0.7982(3) 0.035 Uiso 1 calc R .
H21B H 0.5040(3) 0.3028(2) 0.8505(3) 0.035 Uiso 1 calc R .
C211 C 0.6255(3) 0.3171(2) 0.8579(2) 0.0236(11) Uani 1 d . .
C212 C 0.6245(3) 0.4021(2) 0.8862(3) 0.0326(13) Uani 1 d . .
C213 C 0.5499(4) 0.4092(2) 0.9153(3) 0.048(2) Uani 1 d . .
H21C H 0.5224(4) 0.3827(2) 0.9350(3) 0.058 Uiso 1 calc R .
C214 C 0.5160(5) 0.4552(3) 0.9154(5) 0.070(2) Uani 1 d . .
H21D H 0.4651(5) 0.4601(3) 0.9347(5) 0.084 Uiso 1 calc R .
C215 C 0.5573(6) 0.4938(3) 0.8869(5) 0.082(3) Uani 1 d . .
H21E H 0.5341(6) 0.5251(3) 0.8871(5) 0.098 Uiso 1 calc R .
C216 C 0.6322(5) 0.4874(2) 0.8582(4) 0.065(2) Uani 1 d . .
H21F H 0.6599(5) 0.5140(2) 0.8391(4) 0.078 Uiso 1 calc R .
C217 C 0.6657(4) 0.4416(2) 0.8579(3) 0.0442(15) Uani 1 d . .
H21G H 0.7166(4) 0.4369(2) 0.8385(3) 0.053 Uiso 1 calc R .
N31 N 0.8282(2) 0.32461(14) 0.8244(2) 0.0222(9) Uani 1 d . .
N32 N 0.8749(2) 0.24721(14) 0.8366(2) 0.0234(9) Uani 1 d . .
N33 N 0.8991(3) 0.16989(14) 0.8527(2) 0.0257(9) Uani 1 d . .
C301 C 0.8202(3) 0.3685(2) 0.7807(3) 0.0244(11) Uani 1 d . .
C302 C 0.7564(3) 0.3739(2) 0.7282(3) 0.0318(12) Uani 1 d . .
H30A H 0.7173(3) 0.3492(2) 0.7210(3) 0.038 Uiso 1 calc R .
C303 C 0.7506(4) 0.4160(2) 0.6865(3) 0.0416(15) Uani 1 d . .
H30B H 0.7078(4) 0.4194(2) 0.6503(3) 0.050 Uiso 1 calc R .
C304 C 0.8064(4) 0.4529(2) 0.6969(3) 0.0440(15) Uani 1 d . .
H30C H 0.8018(4) 0.4815(2) 0.6685(3) 0.053 Uiso 1 calc R .
C305 C 0.8689(4) 0.4474(2) 0.7496(3) 0.0406(14) Uani 1 d . .
H30D H 0.9069(4) 0.4726(2) 0.7575(3) 0.049 Uiso 1 calc R .
C306 C 0.8768(3) 0.4052(2) 0.7911(3) 0.0319(12) Uani 1 d . .
H30E H 0.9205(3) 0.4016(2) 0.8262(3) 0.038 Uiso 1 calc R .
C307 C 0.8722(3) 0.2895(2) 0.7983(3) 0.0230(11) Uani 1 d . .
C308 C 0.9190(3) 0.2940(2) 0.7294(3) 0.0332(13) Uani 1 d . .
H30F H 0.8882(3) 0.3145(2) 0.6935(3) 0.040 Uiso 1 calc R .
H30G H 0.9708(3) 0.3103(2) 0.7421(3) 0.040 Uiso 1 calc R .
C309 C 0.9353(4) 0.2454(2) 0.6949(3) 0.0397(14) Uani 1 d . .
H30H H 0.9721(4) 0.2498(2) 0.6551(3) 0.048 Uiso 1 calc R .
H30I H 0.8843(4) 0.2318(2) 0.6734(3) 0.048 Uiso 1 calc R .
C310 C 0.9727(4) 0.2103(2) 0.7514(3) 0.0395(14) Uani 1 d . .
H31A H 0.9783(4) 0.1780(2) 0.7295(3) 0.047 Uiso 1 calc R .
H31B H 1.0266(4) 0.2218(2) 0.7690(3) 0.047 Uiso 1 calc R .
C311 C 0.9183(3) 0.2078(2) 0.8141(3) 0.0289(12) Uani 1 d . .
C312 C 0.9353(3) 0.1231(2) 0.8431(3) 0.0325(13) Uani 1 d . .
C313 C 1.0192(4) 0.1167(2) 0.8499(3) 0.0413(14) Uani 1 d . .
H31C H 1.0534(4) 0.1437(2) 0.8592(3) 0.050 Uiso 1 calc R .
C314 C 1.0518(4) 0.0708(3) 0.8430(4) 0.056(2) Uani 1 d . .
H31D H 1.1084(4) 0.0668(3) 0.8476(4) 0.067 Uiso 1 calc R .
C315 C 1.0041(5) 0.0312(2) 0.8297(4) 0.059(2) Uani 1 d . .
H31E H 1.0272(5) 0.0001(2) 0.8257(4) 0.070 Uiso 1 calc R .
C316 C 0.9207(5) 0.0372(2) 0.8222(4) 0.057(2) Uani 1 d . .
H31F H 0.8873(5) 0.0100(2) 0.8119(4) 0.068 Uiso 1 calc R .
C317 C 0.8859(4) 0.0828(2) 0.8296(3) 0.0391(14) Uani 1 d . .
H31G H 0.8292(4) 0.0864(2) 0.8255(3) 0.047 Uiso 1 calc R .
N41 N 0.9121(2) 0.22413(14) 1.0032(2) 0.0231(9) Uani 1 d . .
N42 N 0.8866(2) 0.30465(14) 0.9875(2) 0.0211(9) Uani 1 d . .
N43 N 0.8403(2) 0.37840(14) 0.9745(2) 0.0257(10) Uani 1 d . .
C401 C 0.9552(3) 0.1850(2) 1.0421(3) 0.0264(12) Uani 1 d . .
C402 C 1.0261(4) 0.1666(2) 1.0170(3) 0.0432(15) Uani 1 d . .
H40A H 1.0485(4) 0.1804(2) 0.9754(3) 0.052 Uiso 1 calc R .
C403 C 1.0644(4) 0.1276(3) 1.0532(4) 0.062(2) Uani 1 d . .
H40B H 1.1124(4) 0.1146(3) 1.0359(4) 0.075 Uiso 1 calc R .
C404 C 1.0313(5) 0.1080(2) 1.1154(4) 0.062(2) Uani 1 d . .
H40C H 1.0569(5) 0.0816(2) 1.1401(4) 0.074 Uiso 1 calc R .
C405 C 0.9624(4) 0.1268(2) 1.1404(3) 0.047(2) Uani 1 d . .
H40D H 0.9407(4) 0.1135(2) 1.1827(3) 0.056 Uiso 1 calc R .
C406 C 0.9237(3) 0.1652(2) 1.1043(3) 0.0332(13) Uani 1 d . .
H40E H 0.8758(3) 0.1780(2) 1.1219(3) 0.040 Uiso 1 calc R .
C407 C 0.9338(3) 0.2688(2) 1.0189(3) 0.0222(11) Uani 1 d . .
C408 C 1.0068(3) 0.2820(2) 1.0681(3) 0.0330(13) Uani 1 d . .
H40F H 1.0548(3) 0.2820(2) 1.0390(3) 0.040 Uiso 1 calc R .
H40G H 1.0148(3) 0.2571(2) 1.1066(3) 0.040 Uiso 1 calc R .
C409 C 0.9992(4) 0.3317(2) 1.1046(3) 0.0371(14) Uani 1 d . .
H40H H 0.9586(4) 0.3301(2) 1.1417(3) 0.044 Uiso 1 calc R .
H40I H 1.0512(4) 0.3408(2) 1.1297(3) 0.044 Uiso 1 calc R .
C410 C 0.9744(3) 0.3701(2) 1.0470(3) 0.0330(13) Uani 1 d . .
H41A H 0.9622(3) 0.4009(2) 1.0714(3) 0.040 Uiso 1 calc R .
H41B H 1.0190(3) 0.3759(2) 1.0149(3) 0.040 Uiso 1 calc R .
C411 C 0.9016(3) 0.3530(2) 1.0022(3) 0.0241(11) Uani 1 d . .
C412 C 0.8359(3) 0.4304(2) 0.9802(3) 0.0309(13) Uani 1 d . .
C413 C 0.7678(4) 0.4522(2) 1.0045(3) 0.0394(14) Uani 1 d . .
H41C H 0.7240(4) 0.4328(2) 1.0174(3) 0.047 Uiso 1 calc R .
C414 C 0.7629(5) 0.5022(2) 1.0103(4) 0.056(2) Uani 1 d . .
H41D H 0.7163(5) 0.5167(2) 1.0281(4) 0.067 Uiso 1 calc R .
C415 C 0.8262(5) 0.5310(2) 0.9902(4) 0.060(2) Uani 1 d . .
H41E H 0.8228(5) 0.5651(2) 0.9940(4) 0.072 Uiso 1 calc R .
C416 C 0.8941(5) 0.5100(2) 0.9645(4) 0.055(2) Uani 1 d . .
H41F H 0.9369(5) 0.5298(2) 0.9505(4) 0.066 Uiso 1 calc R .
C417 C 0.9002(4) 0.4595(2) 0.9591(3) 0.0394(14) Uani 1 d . .
H41G H 0.9469(4) 0.4451(2) 0.9414(3) 0.047 Uiso 1 calc R .
B1 B 1.0958(5) 0.3142(4) 0.8835(5) 0.071(3) Uani 1 d . .
B2 B 0.9790(5) 0.2872(3) 0.4691(4) 0.050(2) Uani 1 d . .
F11 F 1.0795(4) 0.2652(3) 0.8962(3) 0.122(2) Uani 1 d . .
F12 F 1.1295(4) 0.3178(3) 0.8182(3) 0.141(3) Uani 1 d . .
F13 F 1.1454(3) 0.3316(2) 0.9409(3) 0.110(2) Uani 1 d . .
F14 F 1.0241(3) 0.3382(3) 0.8835(3) 0.110(2) Uani 1 d . .
F21 F 1.0162(4) 0.2439(2) 0.4740(3) 0.115(2) Uani 1 d . .
F22 F 1.0341(3) 0.3225(2) 0.4509(3) 0.102(2) Uani 1 d . .
F23 F 0.9172(3) 0.2860(2) 0.4156(3) 0.094(2) Uani 1 d . .
F24 F 0.9512(3) 0.3004(2) 0.5356(2) 0.093(2) Uani 1 d . .
N1S N 1.0000(10) 0.4987(7) 0.5962(9) 0.215(6) Uiso 1 d D .
N2S N 0.7252(9) -0.1078(4) 1.0966(7) 0.157(5) Uani 1 d . .
N3S N 0.2506(6) 0.2177(4) 0.8079(5) 0.133(4) Uani 1 d . .
N4S N 0.7131(5) 0.2617(3) 0.6459(5) 0.082(2) Uani 1 d . .
C11S C 0.9918(10) 0.4534(7) 0.5892(9) 0.154(5) Uiso 1 d D .
C12S C 0.9555(9) 0.4113(6) 0.5679(8) 0.146(5) Uiso 1 d D .
C21S C 0.6643(10) -0.1044(5) 1.1270(8) 0.131(5) Uiso 1 d D .
C22S C 0.5922(9) -0.1050(5) 1.1658(8) 0.136(5) Uani 1 d . .
C31S C 0.3120(5) 0.2260(3) 0.7507(5) 0.070(2) Uani 1 d . .
C32S C 0.3554(5) 0.2305(3) 0.7068(5) 0.069(2) Uani 1 d . .
C41S C 0.7264(5) 0.2707(4) 0.5898(5) 0.079(3) Uani 1 d . .
C42S C 0.7431(9) 0.2835(6) 0.5138(9) 0.152(5) Uiso 1 d . .
O1S O 1.3268(10) -0.0072(6) 0.7390(9) 0.116(6) Uiso 0.429(7) d PD 1
C11S C 1.4373(14) 0.0170(11) 0.6688(13) 0.063(6) Uiso 0.429(7) d PD 1
C12S C 1.4009(14) -0.0235(10) 0.7087(15) 0.096(8) Uiso 0.429(7) d PD 1
C13S C 1.2985(17) -0.0436(10) 0.7820(16) 0.130(6) Uiso 0.429(7) d PD 1
C14S C 1.2494(19) -0.0151(13) 0.8117(17) 0.132(6) Uiso 0.429(7) d PD 1
O2S O 1.1992(9) -0.0861(6) 0.7411(8) 0.139(5) Uiso 0.571(7) d PD 2
C21S C 1.1704(22) -0.1592(11) 0.6735(19) 0.222(15) Uiso 0.571(7) d PD 2
C22S C 1.1675(15) -0.1061(9) 0.6712(13) 0.141(8) Uiso 0.571(7) d PD 2
C23S C 1.1855(14) -0.0388(8) 0.7408(12) 0.130(6) Uiso 0.571(7) d PD 2
C24S C 1.2153(16) -0.0304(9) 0.8030(13) 0.132(6) Uiso 0.571(7) d PD 2
N6S N 1.3938(13) -0.0612(9) 0.6843(12) 0.134(7) Uiso 0.50 d PD 2
C61S C 1.4155(14) -0.0086(9) 0.6774(13) 0.085(6) Uiso 0.50 d PD 2
C62S C 1.4272(18) 0.0310(11) 0.6799(16) 0.110(12) Uiso 0.50 d PD 2
N5S N 1.1327(16) -0.1355(13) 0.4531(12) 0.070(7) Uiso 0.302(8) d PD 1
C51S C 1.1490(14) -0.1388(9) 0.5051(12) 0.045(6) Uiso 0.302(8) d PD 1
C52S C 1.1620(16) -0.1527(10) 0.5709(13) 0.069(6) Uiso 0.302(8) d PD 1
N5S' N 1.1253(20) -0.1111(11) 0.4732(22) 0.070(7) Uiso 0.198(8) d PD 2
C1S' C 1.1418(25) -0.1457(12) 0.4776(32) 0.045(6) Uiso 0.198(8) d PD 2
C2S' C 1.1768(24) -0.1859(12) 0.4805(22) 0.069(6) Uiso 0.198(8) d PD 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N32 Mo1 N21 87.40(15) . . ?
N32 Mo1 N12 142.80(14) . . ?
N21 Mo1 N12 90.54(15) . . ?
N32 Mo1 N41 92.29(15) . . ?
N21 Mo1 N41 175.52(15) . . ?
N12 Mo1 N41 87.00(15) . . ?
N32 Mo1 N13 157.20(14) . . ?
N21 Mo1 N13 88.95(15) . . ?
N12 Mo1 N13 59.69(15) . . ?
N41 Mo1 N13 93.03(14) . . ?
N32 Mo1 N33 59.74(15) . . ?
N21 Mo1 N33 93.41(15) . . ?
N12 Mo1 N33 157.36(14) . . ?
N41 Mo1 N33 90.3(2) . . ?
N13 Mo1 N33 98.07(15) . . ?
N32 Mo1 Mo2 71.34(10) . . ?
N21 Mo1 Mo2 88.04(10) . . ?
N12 Mo1 Mo2 71.46(10) . . ?
N41 Mo1 Mo2 87.63(10) . . ?
N13 Mo1 Mo2 131.02(10) . . ?
N33 Mo1 Mo2 130.91(10) . . ?
N42 Mo2 N22 142.85(14) . . ?
N42 Mo2 N31 92.35(15) . . ?
N22 Mo2 N31 87.37(14) . . ?
N42 Mo2 N11 87.54(15) . . ?
N22 Mo2 N11 90.18(15) . . ?
N31 Mo2 N11 175.81(15) . . ?
N42 Mo2 N23 157.05(14) . . ?
N22 Mo2 N23 59.85(14) . . ?
N31 Mo2 N23 92.30(15) . . ?
N11 Mo2 N23 89.40(15) . . ?
N42 Mo2 N43 59.72(15) . . ?
N22 Mo2 N43 157.37(14) . . ?
N31 Mo2 N43 90.31(15) . . ?
N11 Mo2 N43 93.26(15) . . ?
N23 Mo2 N43 97.79(15) . . ?
N42 Mo2 Mo1 71.63(10) . . ?
N22 Mo2 Mo1 71.24(10) . . ?
N31 Mo2 Mo1 87.98(10) . . ?
N11 Mo2 Mo1 88.01(10) . . ?
N23 Mo2 Mo1 131.01(10) . . ?
N43 Mo2 Mo1 131.20(11) . . ?
C107 N11 C101 117.1(4) . . ?
C107 N11 Mo2 119.7(3) . . ?
C101 N11 Mo2 123.1(3) . . ?
C107 N12 C111 122.3(4) . . ?
C107 N12 Mo1 141.1(3) . . ?
C111 N12 Mo1 95.7(3) . . ?
C111 N13 C112 122.8(4) . . ?
C111 N13 Mo1 95.0(3) . . ?
C112 N13 Mo1 142.2(3) . . ?
C106 C101 C102 119.4(5) . . ?
C106 C101 N11 120.4(5) . . ?
C102 C101 N11 120.2(5) . . ?
C101 C102 C103 120.2(7) . . ?
C104 C103 C102 119.6(7) . . ?
C105 C104 C103 120.4(6) . . ?
C104 C105 C106 120.0(7) . . ?
C101 C106 C105 120.3(7) . . ?
N11 C107 N12 117.3(4) . . ?
N11 C107 C108 123.3(4) . . ?
N12 C107 C108 119.4(4) . . ?
C109 C108 C107 112.8(4) . . ?
C108 C109 C110 110.2(5) . . ?
C111 C110 C109 108.7(4) . . ?
N13 C111 N12 109.6(4) . . ?
N13 C111 C110 127.8(5) . . ?
N12 C111 C110 122.6(5) . . ?
C113 C112 C117 119.2(5) . . ?
C113 C112 N13 119.2(5) . . ?
C117 C112 N13 121.6(5) . . ?
C112 C113 C114 120.0(6) . . ?
C115 C114 C113 120.3(6) . . ?
C114 C115 C116 120.1(6) . . ?
C115 C116 C117 121.4(6) . . ?
C116 C117 C112 119.1(6) . . ?
C207 N21 C201 116.4(4) . . ?
C207 N21 Mo1 120.2(3) . . ?
C201 N21 Mo1 123.3(3) . . ?
C207 N22 C211 122.4(4) . . ?
C207 N22 Mo2 141.3(3) . . ?
C211 N22 Mo2 95.3(3) . . ?
C211 N23 C212 122.2(4) . . ?
C211 N23 Mo2 95.2(3) . . ?
C212 N23 Mo2 142.6(3) . . ?
C206 C201 C202 120.3(5) . . ?
C206 C201 N21 120.3(4) . . ?
C202 C201 N21 119.3(5) . . ?
C201 C202 C203 119.0(5) . . ?
C204 C203 C202 120.2(5) . . ?
C205 C204 C203 120.3(5) . . ?
C204 C205 C206 120.2(6) . . ?
C201 C206 C205 120.0(5) . . ?
N21 C207 N22 116.6(4) . . ?
N21 C207 C208 123.5(4) . . ?
N22 C207 C208 119.9(4) . . ?
C207 C208 C209 113.3(4) . . ?
C210 C209 C208 110.0(4) . . ?
C211 C210 C209 109.3(4) . . ?
N23 C211 N22 109.6(4) . . ?
N23 C211 C210 128.9(4) . . ?
N22 C211 C210 121.4(4) . . ?
C213 C212 C217 119.9(5) . . ?
C213 C212 N23 121.2(5) . . ?
C217 C212 N23 118.9(5) . . ?
C214 C213 C212 119.9(7) . . ?
C215 C214 C213 119.5(7) . . ?
C214 C215 C216 121.2(6) . . ?
C217 C216 C215 119.3(7) . . ?
C216 C217 C212 120.2(7) . . ?
C307 N31 C301 116.7(4) . . ?
C307 N31 Mo2 120.3(3) . . ?
C301 N31 Mo2 123.0(3) . . ?
C307 N32 C311 121.7(4) . . ?
C307 N32 Mo1 141.1(3) . . ?
C311 N32 Mo1 96.1(3) . . ?
C311 N33 C312 122.1(4) . . ?
C311 N33 Mo1 95.5(3) . . ?
C312 N33 Mo1 142.3(3) . . ?
C306 C301 C302 119.7(5) . . ?
C306 C301 N31 119.7(4) . . ?
C302 C301 N31 120.6(4) . . ?
C303 C302 C301 119.5(5) . . ?
C304 C303 C302 121.1(5) . . ?
C305 C304 C303 119.0(5) . . ?
C304 C305 C306 120.9(5) . . ?
C301 C306 C305 119.8(5) . . ?
N31 C307 N32 116.6(4) . . ?
N31 C307 C308 123.9(4) . . ?
N32 C307 C308 119.5(4) . . ?
C309 C308 C307 112.6(4) . . ?
C308 C309 C310 110.9(5) . . ?
C311 C310 C309 107.9(4) . . ?
N33 C311 N32 108.6(4) . . ?
N33 C311 C310 128.6(5) . . ?
N32 C311 C310 122.6(5) . . ?
C317 C312 C313 119.1(5) . . ?
C317 C312 N33 119.4(5) . . ?
C313 C312 N33 121.5(5) . . ?
C314 C313 C312 119.9(6) . . ?
C315 C314 C313 121.4(6) . . ?
C314 C315 C316 119.2(6) . . ?
C317 C316 C315 120.8(7) . . ?
C316 C317 C312 119.6(6) . . ?
C407 N41 C401 118.0(4) . . ?
C407 N41 Mo1 120.6(3) . . ?
C401 N41 Mo1 121.4(3) . . ?
C407 N42 C411 121.6(4) . . ?
C407 N42 Mo2 141.2(3) . . ?
C411 N42 Mo2 96.3(3) . . ?
C411 N43 C412 123.0(4) . . ?
C411 N43 Mo2 95.7(3) . . ?
C412 N43 Mo2 141.3(3) . . ?
C402 C401 C406 119.7(5) . . ?
C402 C401 N41 120.9(5) . . ?
C406 C401 N41 119.4(5) . . ?
C401 C402 C403 119.9(6) . . ?
C402 C403 C404 119.5(7) . . ?
C405 C404 C403 120.3(6) . . ?
C404 C405 C406 120.4(6) . . ?
C405 C406 C401 120.2(6) . . ?
N41 C407 N42 116.4(4) . . ?
N41 C407 C408 123.8(4) . . ?
N42 C407 C408 119.8(4) . . ?
C407 C408 C409 112.9(4) . . ?
C410 C409 C408 110.2(4) . . ?
C411 C410 C409 109.4(4) . . ?
N43 C411 N42 108.2(4) . . ?
N43 C411 C410 128.7(4) . . ?
N42 C411 C410 122.9(4) . . ?
C413 C412 C417 119.5(5) . . ?
C413 C412 N43 120.2(5) . . ?
C417 C412 N43 120.3(5) . . ?
C412 C413 C414 120.7(6) . . ?
C415 C414 C413 120.0(7) . . ?
C416 C415 C414 120.1(6) . . ?
C415 C416 C417 120.5(6) . . ?
C416 C417 C412 119.1(6) . . ?
F12 B1 F14 111.9(8) . . ?
F12 B1 F13 112.7(8) . . ?
F14 B1 F13 108.3(8) . . ?
F12 B1 F11 108.1(9) . . ?
F14 B1 F11 106.9(8) . . ?
F13 B1 F11 108.7(8) . . ?
F21 B2 F24 110.7(6) . . ?
F21 B2 F23 110.2(7) . . ?
F24 B2 F23 111.1(6) . . ?
F21 B2 F22 109.3(7) . . ?
F24 B2 F22 106.7(7) . . ?
F23 B2 F22 108.7(6) . . ?
N1S C11S C12S 157.0(19) . . ?
N2S C21S C22S 174.5(16) . . ?
C32S C31S N3S 176.8(10) . . ?
N4S C41S C42S 178.9(11) . . ?
C13S O1S C12S 108.6(19) . . ?
C13S O1S C14S 41.8(13) . . ?
C12S O1S C14S 148.2(19) . . ?
O1S C12S C11S 109.6(19) . . ?
C14S C13S O1S 92.4(22) . . ?
C13S C14S O1S 45.8(14) . . ?
C23S O2S C22S 108.6(17) . . ?
C23S O2S C24S 39.7(12) . . ?
C22S O2S C24S 148.2(16) . . ?
O2S C22S C21S 110.1(21) . . ?
C24S C23S O2S 97.1(21) . . ?
C23S C24S O2S 43.3(13) . . ?
C62S C61S N6S 171.6(33) . . ?
N5S C51S C52S 166.4(38) . . ?
N5S' C1S' C2S' 168.1(50) . . ?
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 N32 2.152(4) . ?
Mo1 N21 2.157(4) . ?
Mo1 N12 2.158(4) . ?
Mo1 N41 2.170(4) . ?
Mo1 N13 2.209(4) . ?
Mo1 N33 2.212(4) . ?
Mo1 Mo2 2.9954(7) . ?
Mo2 N42 2.150(4) . ?
Mo2 N22 2.158(4) . ?
Mo2 N31 2.159(4) . ?
Mo2 N11 2.169(4) . ?
Mo2 N23 2.207(4) . ?
Mo2 N43 2.207(4) . ?
N11 C107 1.309(6) . ?
N11 C101 1.444(6) . ?
N12 C107 1.343(6) . ?
N12 C111 1.358(6) . ?
N13 C111 1.302(6) . ?
N13 C112 1.425(6) . ?
C101 C106 1.373(8) . ?
C101 C102 1.384(8) . ?
C102 C103 1.388(9) . ?
C103 C104 1.371(12) . ?
C104 C105 1.369(12) . ?
C105 C106 1.383(9) . ?
C107 C108 1.512(7) . ?
C108 C109 1.511(8) . ?
C109 C110 1.520(8) . ?
C110 C111 1.495(7) . ?
C112 C113 1.391(8) . ?
C112 C117 1.396(8) . ?
C113 C114 1.397(8) . ?
C114 C115 1.357(9) . ?
C115 C116 1.368(10) . ?
C116 C117 1.384(8) . ?
N21 C207 1.312(6) . ?
N21 C201 1.447(6) . ?
N22 C207 1.344(6) . ?
N22 C211 1.367(6) . ?
N23 C211 1.298(6) . ?
N23 C212 1.428(6) . ?
C201 C206 1.371(7) . ?
C201 C202 1.385(7) . ?
C202 C203 1.393(8) . ?
C203 C204 1.372(9) . ?
C204 C205 1.367(9) . ?
C205 C206 1.380(8) . ?
C207 C208 1.501(7) . ?
C208 C209 1.516(7) . ?
C209 C210 1.516(7) . ?
C210 C211 1.490(7) . ?
C212 C213 1.385(8) . ?
C212 C217 1.393(8) . ?
C213 C214 1.380(9) . ?
C214 C215 1.377(12) . ?
C215 C216 1.385(12) . ?
C216 C217 1.371(9) . ?
N31 C307 1.312(6) . ?
N31 C301 1.442(6) . ?
N32 C307 1.350(6) . ?
N32 C311 1.373(6) . ?
N33 C311 1.304(6) . ?
N33 C312 1.429(7) . ?
C301 C306 1.380(7) . ?
C301 C302 1.387(7) . ?
C302 C303 1.379(8) . ?
C303 C304 1.374(8) . ?
C304 C305 1.373(8) . ?
C305 C306 1.381(7) . ?
C307 C308 1.516(7) . ?
C308 C309 1.504(8) . ?
C309 C310 1.512(8) . ?
C310 C311 1.494(7) . ?
C312 C317 1.387(8) . ?
C312 C313 1.396(8) . ?
C313 C314 1.379(9) . ?
C314 C315 1.353(10) . ?
C315 C316 1.386(10) . ?
C316 C317 1.385(8) . ?
N41 C407 1.304(6) . ?
N41 C401 1.447(6) . ?
N42 C407 1.359(6) . ?
N42 C411 1.372(6) . ?
N43 C411 1.306(6) . ?
N43 C412 1.432(6) . ?
C401 C402 1.379(8) . ?
C401 C406 1.384(8) . ?
C402 C403 1.387(9) . ?
C403 C404 1.394(11) . ?
C404 C405 1.352(10) . ?
C405 C406 1.378(8) . ?
C407 C408 1.501(7) . ?
C408 C409 1.525(8) . ?
C409 C410 1.524(7) . ?
C410 C411 1.486(7) . ?
C412 C413 1.370(8) . ?
C412 C417 1.401(8) . ?
C413 C414 1.379(8) . ?
C414 C415 1.378(10) . ?
C415 C416 1.367(10) . ?
C416 C417 1.391(8) . ?
B1 F12 1.343(10) . ?
B1 F14 1.356(10) . ?
B1 F13 1.372(11) . ?
B1 F11 1.394(12) . ?
B2 F21 1.338(9) . ?
B2 F24 1.366(9) . ?
B2 F23 1.367(9) . ?
B2 F22 1.383(9) . ?
N1S C11S 1.25(2) . ?
N2S C21S 1.18(2) . ?
N3S C31S 1.512(13) . ?
N4S C41S 1.084(10) . ?
C11S C12S 1.35(2) . ?
C21S C22S 1.42(2) . ?
C31S C32S 1.113(11) . ?
C41S C42S 1.47(2) . ?
O1S C13S 1.37(2) . ?
O1S C12S 1.44(2) . ?
O1S C14S 1.91(3) . ?
C11S C12S 1.48(3) . ?
C13S C14S 1.27(3) . ?
O2S C23S 1.32(2) . ?
O2S C22S 1.45(2) . ?
O2S C24S 1.91(2) . ?
C21S C22S 1.46(3) . ?
C23S C24S 1.23(2) . ?
N6S C61S 1.49(3) . ?
C61S C62S 1.10(4) . ?
N5S C51S 0.97(2) . ?
C51S C52S 1.26(3) . ?
N5S' C1S' 0.99(3) . ?
C1S' C2S' 1.24(3) . ?
