#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:08:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179314 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/11/4321136.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_4321136
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 (P F6),2(C H2 Cl2)'
_chemical_formula_structural     'Mo2 (DPhIP)4 (PF6),2(CH2Cl2)'
_chemical_formula_sum            'C70 H68 Cl4 F6 Mo2 N12 P'
_chemical_formula_weight         1556.01
_chemical_melting_point          ?
_chemical_name_common            none
_chemical_name_systematic
; 
 Tetrakis(2,6-di(phenylimino)piperidinatodimolybdenum(II,III) 
 hexafluorophosphate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 106.403(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1891(9)
_cell_length_b                   17.8073(10)
_cell_length_c                   24.210(2)
_cell_measurement_reflns_used    242
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      8.83
_cell_volume                     7108.9(8)
_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 system'
_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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14409
_diffrn_reflns_theta_max         22.54
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         'none (area detector data set)'
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             3172
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    'not treated (disordered)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_obs          0.0862
_refine_ls_shift/esd_max         -0.764
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0895P)²+146.3954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2343
_refine_ls_wR_factor_obs         0.2069
_reflns_number_observed          3802
_reflns_number_total             4600
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000092t_2.cif
_cod_data_source_block           1.2CH2Cl2
_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 'not measured' 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^)+(0.0895P)^2^+146.3954P] 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^)+(0.0895P)^2^+146.3954P] 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        7108.8(7)
_cod_database_code               4321136
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -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 0.01300(4) 0.25821(4) 0.20938(3) 0.0323(3) Uani 1 d . .
N11 N -0.1030(4) 0.3455(4) 0.2639(3) 0.040(2) Uani 1 d . .
N12 N -0.0754(4) 0.3437(4) 0.1782(3) 0.035(2) Uani 1 d . .
N13 N -0.0402(6) 0.3299(5) 0.0967(4) 0.069(3) Uani 1 d . .
C107 C -0.1169(5) 0.3738(4) 0.2117(4) 0.035(2) Uani 1 d . .
C111 C -0.0818(6) 0.3690(5) 0.1230(4) 0.047(2) Uani 1 d . .
C307 C 0.1155(5) 0.1402(5) 0.2899(4) 0.038(2) Uani 1 d . .
C311 C 0.1409(5) 0.1476(5) 0.1984(4) 0.041(2) Uani 1 d . .
C101 C -0.1354(11) 0.3815(9) 0.3065(7) 0.036(4) Uiso 0.64(2) d PD 1
C102 C -0.1034(12) 0.4525(12) 0.3316(7) 0.062(5) Uiso 0.64(2) d PD 1
C103 C -0.1356(16) 0.4867(14) 0.3749(9) 0.086(7) Uiso 0.64(2) d PD 1
C104 C -0.2023(13) 0.4414(12) 0.3861(8) 0.065(6) Uiso 0.64(2) d PD 1
C105 C -0.2350(16) 0.3740(14) 0.3621(11) 0.084(6) Uiso 0.64(2) d PD 1
C106 C -0.1983(10) 0.3452(9) 0.3210(7) 0.049(4) Uiso 0.64(2) d PD 1
C201 C -0.1627(18) 0.3667(15) 0.2943(12) 0.044(8) Uiso 0.36(2) d PD 2
C202 C -0.1269(18) 0.4261(19) 0.3335(12) 0.058(9) Uiso 0.36(2) d PD 2
C203 C -0.1667(21) 0.4586(19) 0.3735(13) 0.062(9) Uiso 0.36(2) d PD 2
C204 C -0.2369(25) 0.4084(24) 0.3729(16) 0.090(14) Uiso 0.36(2) d PD 2
C205 C -0.2762(21) 0.3536(19) 0.3348(17) 0.084(6) Uiso 0.36(2) d PD 2
C206 C -0.2317(18) 0.3275(14) 0.2953(13) 0.055(8) Uiso 0.36(2) d PD 2
C108 C -0.1795(18) 0.4400(19) 0.1948(11) 0.068(11) Uiso 0.70(6) d PD 1
C109 C -0.2022(16) 0.4447(16) 0.1264(9) 0.051(6) Uiso 0.70(6) d PD 1
C110 C -0.1316(13) 0.4388(10) 0.1023(9) 0.032(5) Uiso 0.70(6) d PD 1
C208 C -0.1809(22) 0.4301(23) 0.1837(18) 0.000(13) Uiso 0.22(6) d PD 2
C209 C -0.2197(30) 0.4231(39) 0.1157(18) 0.045(17) Uiso 0.22(6) d PD 2
C210 C -0.1555(44) 0.4235(35) 0.0839(28) 0.053(18) Uiso 0.22(6) d PD 2
C408 C -0.1564(43) 0.4555(41) 0.1971(22) 0.000(18) Uiso 0.10(3) d PD 3
C409 C -0.1697(52) 0.4746(68) 0.1308(26) 0.051(6) Uiso 0.10(3) d PD 3
C410 C -0.0960(55) 0.4644(53) 0.1107(30) 0.033(25) Uiso 0.10(3) d PD 3
C112 C -0.0517(12) 0.3361(11) 0.0350(7) 0.061(4) Uiso 0.626(10) d PD 1
C113 C 0.0168(14) 0.3491(15) 0.0176(10) 0.094(6) Uiso 0.626(10) d PD 1
C114 C 0.0051(18) 0.3591(18) -0.0478(12) 0.109(7) Uiso 0.626(10) d PD 1
C115 C -0.0610(22) 0.3462(19) -0.0773(13) 0.136(9) Uiso 0.626(10) d PD 1
C116 C -0.1419(17) 0.3328(17) -0.0677(12) 0.123(8) Uiso 0.626(10) d PD 1
C117 C -0.1221(14) 0.3304(14) -0.0045(10) 0.096(6) Uiso 0.626(10) d PD 1
C212 C -0.0158(20) 0.3563(16) 0.0504(12) 0.061(4) Uiso 0.374(10) d PD 2
C213 C -0.0026(24) 0.4283(17) 0.0347(15) 0.094(6) Uiso 0.374(10) d PD 2
C214 C 0.0167(27) 0.4426(21) -0.0214(16) 0.109(7) Uiso 0.374(10) d PD 2
C215 C 0.0362(36) 0.3874(26) -0.0426(21) 0.136(9) Uiso 0.374(10) d PD 2
C216 C 0.0220(30) 0.3063(23) -0.0352(17) 0.123(8) Uiso 0.374(10) d PD 2
C217 C 0.0121(25) 0.3019(18) 0.0230(15) 0.096(6) Uiso 0.374(10) d PD 2
N31 N 0.0746(4) 0.1698(4) 0.3239(3) 0.037(2) Uani 1 d . .
N32 N 0.1013(4) 0.1720(4) 0.2375(3) 0.035(2) Uani 1 d . .
N33 N 0.1221(5) 0.1840(4) 0.1506(3) 0.050(2) Uani 1 d . .
C301 C 0.0809(13) 0.1304(12) 0.3772(7) 0.054(8) Uiso 0.67(3) d PD 1
C302 C 0.1292(14) 0.1670(11) 0.4273(7) 0.062(6) Uiso 0.67(3) d PD 1
C303 C 0.1394(16) 0.1337(13) 0.4836(8) 0.079(5) Uiso 0.67(3) d PD 1
C304 C 0.0996(17) 0.0654(14) 0.4837(9) 0.082(5) Uiso 0.67(3) d PD 1
C305 C 0.0511(16) 0.0275(14) 0.4331(11) 0.091(7) Uiso 0.67(3) d PD 1
C306 C 0.0407(11) 0.0634(12) 0.3791(8) 0.064(6) Uiso 0.67(3) d PD 1
C501 C 0.0930(18) 0.1449(17) 0.3828(9) 0.020(10) Uiso 0.33(3) d PD 2
C502 C 0.1561(29) 0.1809(21) 0.4260(14) 0.084(16) Uiso 0.33(3) d PD 2
C503 C 0.1734(29) 0.1533(22) 0.4848(12) 0.079(5) Uiso 0.33(3) d PD 2
C504 C 0.1320(30) 0.0895(26) 0.4937(13) 0.082(5) Uiso 0.33(3) d PD 2
C505 C 0.0704(22) 0.0510(21) 0.4497(15) 0.055(11) Uiso 0.33(3) d PD 2
C506 C 0.0490(16) 0.0847(18) 0.3940(12) 0.037(9) Uiso 0.33(3) d PD 2
C308 C 0.1695(8) 0.0744(7) 0.3073(5) 0.043(3) Uiso 0.817(15) d PD 1
C309 C 0.1735(9) 0.0284(8) 0.2558(6) 0.069(4) Uiso 0.817(15) d PD 1
C310 C 0.1942(9) 0.0793(8) 0.2107(5) 0.051(4) Uiso 0.817(15) d PD 1
C508 C 0.2028(33) 0.0911(31) 0.3174(18) 0.043(3) Uiso 0.183(15) d PD 2
C509 C 0.2624(29) 0.0972(36) 0.2834(18) 0.069(4) Uiso 0.183(15) d PD 2
C510 C 0.2254(29) 0.0964(25) 0.2194(14) 0.022(11) Uiso 0.183(15) d PD 2
C312 C 0.1718(15) 0.1669(13) 0.1119(9) 0.060(7) Uiso 0.60(2) d PD 1
C313 C 0.1229(17) 0.1530(15) 0.0556(9) 0.088(8) Uiso 0.60(2) d PD 1
C314 C 0.1638(19) 0.1390(17) 0.0096(11) 0.101(7) Uiso 0.60(2) d PD 1
C315 C 0.2462(18) 0.1465(15) 0.0269(12) 0.095(6) Uiso 0.60(2) d PD 1
C316 C 0.2959(16) 0.1663(16) 0.0829(12) 0.095(6) Uiso 0.60(2) d PD 1
C317 C 0.2550(16) 0.1746(14) 0.1262(10) 0.072(7) Uiso 0.60(2) d PD 1
C512 C 0.1455(17) 0.1747(15) 0.1015(9) 0.037(8) Uiso 0.40(2) d PD 2
C513 C 0.0877(18) 0.1742(19) 0.0466(11) 0.067(9) Uiso 0.40(2) d PD 2
C514 C 0.1211(24) 0.1653(25) -0.0040(12) 0.101(7) Uiso 0.40(2) d PD 2
C515 C 0.2036(24) 0.1635(25) 0.0080(15) 0.095(6) Uiso 0.40(2) d PD 2
C516 C 0.2618(22) 0.1589(25) 0.0629(15) 0.095(6) Uiso 0.40(2) d PD 2
C517 C 0.2277(18) 0.1684(19) 0.1099(13) 0.061(10) Uiso 0.40(2) d PD 2
C1 C 0.3805(24) 0.2963(25) 0.3202(20) 0.197(19) Uiso 0.560(11) d PD 1
Cl1 Cl 0.2878(6) 0.2618(5) 0.3238(4) 0.125(4) Uiso 0.560(11) d PD 1
Cl2 Cl 0.4080(7) 0.3774(7) 0.3542(5) 0.126(4) Uiso 0.560(11) d PD 1
C2 C 0.4674(28) 0.3352(24) 0.3262(21) 0.155(18) Uiso 0.440(11) d PD 2
Cl3 Cl 0.5357(13) 0.3924(13) 0.3063(9) 0.244(8) Uiso 0.440(11) d PD 2
Cl4 Cl 0.4283(17) 0.3785(18) 0.3719(12) 0.244(8) Uiso 0.440(11) d PD 2
P1 P 0.0000 0.6319(4) 0.2500 0.102(2) Uani 1 d S .
F1 F 0.0818(8) 0.6304(8) 0.2361(6) 0.180(5) Uani 1 d . .
F2 F 0.0502(13) 0.5923(12) 0.3124(10) 0.167(10) Uiso 0.60(2) d PD 1
F3 F 0.0284(12) 0.7102(13) 0.2822(9) 0.152(8) Uiso 0.60(2) d PD 1
F2' F 0.0090(19) 0.5458(13) 0.2692(11) 0.136(13) Uiso 0.40(2) d PD 2
F3' F 0.0232(20) 0.6640(19) 0.3070(14) 0.157(13) Uiso 0.40(2) 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'
Mo Mo -1.6832 0.6857 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 N12 178.0(2) . . ?
N32 Mo1 Mo1 91.2(2) . 6_556 ?
N12 Mo1 Mo1 90.7(2) . 6_556 ?
N32 Mo1 N11 92.2(3) . 6_556 ?
N12 Mo1 N11 88.3(3) . 6_556 ?
Mo1 Mo1 N11 92.5(2) 6_556 6_556 ?
N32 Mo1 N31 87.3(3) . 6_556 ?
N12 Mo1 N31 92.1(3) . 6_556 ?
Mo1 Mo1 N31 92.2(2) 6_556 6_556 ?
N11 Mo1 N31 175.3(2) 6_556 6_556 ?
C107 N11 C101 120.7(8) . . ?
C107 N11 C201 114.7(13) . . ?
C107 N11 Mo1 118.9(5) . 6_556 ?
C101 N11 Mo1 119.4(7) . 6_556 ?
C201 N11 Mo1 125.3(12) . 6_556 ?
C107 N12 C111 123.0(7) . . ?
C107 N12 Mo1 121.4(5) . . ?
C111 N12 Mo1 115.5(5) . . ?
C111 N13 C212 123.6(14) . . ?
C111 N13 C112 122.2(11) . . ?
N11 C107 N12 116.5(7) . . ?
N11 C107 C208 126.8(17) . . ?
N12 C107 C208 116.3(18) . . ?
N11 C107 C108 117.5(11) . . ?
N12 C107 C108 126.0(11) . . ?
N11 C107 C408 120.7(19) . . ?
N12 C107 C408 119.8(19) . . ?
N13 C111 N12 113.3(8) . . ?
N13 C111 C110 128.5(9) . . ?
N12 C111 C110 118.1(9) . . ?
N13 C111 C210 118.3(19) . . ?
N12 C111 C210 125.5(14) . . ?
N13 C111 C410 121.2(20) . . ?
N12 C111 C410 117.1(21) . . ?
N31 C307 N32 115.4(7) . . ?
N31 C307 C308 122.3(8) . . ?
N32 C307 C308 122.2(8) . . ?
N31 C307 C508 121.4(14) . . ?
N32 C307 C508 119.4(13) . . ?
N33 C311 N32 114.2(8) . . ?
N33 C311 C310 124.8(9) . . ?
N32 C311 C310 120.7(9) . . ?
N33 C311 C510 121.7(14) . . ?
N32 C311 C510 121.2(13) . . ?
C106 C101 C102 122.3(13) . . ?
C106 C101 N11 117.2(14) . . ?
C102 C101 N11 120.5(13) . . ?
C101 C102 C103 119.6(19) . . ?
C102 C103 C104 112.0(19) . . ?
C105 C104 C103 129.6(18) . . ?
C104 C105 C106 113.6(20) . . ?
C101 C106 C105 122.9(17) . . ?
C206 C201 C202 124.6(19) . . ?
C206 C201 N11 127.1(22) . . ?
C202 C201 N11 106.9(21) . . ?
C201 C202 C203 122.6(24) . . ?
C202 C203 C204 106.6(23) . . ?
C205 C204 C203 131.9(24) . . ?
C204 C205 C206 114.5(25) . . ?
C201 C206 C205 117.6(21) . . ?
C107 C108 C109 105.0(17) . . ?
C110 C109 C108 114.5(16) . . ?
C109 C110 C111 112.1(11) . . ?
C107 C208 C209 116.9(29) . . ?
C210 C209 C208 111.8(26) . . ?
C209 C210 C111 104.8(29) . . ?
C409 C408 C107 110.4(49) . . ?
C410 C409 C408 114.1(31) . . ?
C409 C410 C111 98.9(56) . . ?
C117 C112 C113 118.7(18) . . ?
C117 C112 N13 124.7(18) . . ?
C113 C112 N13 116.6(17) . . ?
C112 C113 C114 117.1(20) . . ?
C115 C114 C113 114.9(28) . . ?
C114 C115 C116 135.7(32) . . ?
C117 C116 C115 102.4(22) . . ?
C112 C117 C116 130.4(22) . . ?
C217 C212 C213 115.3(23) . . ?
C217 C212 N13 112.9(24) . . ?
C213 C212 N13 130.7(25) . . ?
C212 C213 C214 120.2(25) . . ?
C215 C214 C213 114.0(32) . . ?
C214 C215 C216 132.0(37) . . ?
C217 C216 C215 103.7(26) . . ?
C212 C217 C216 126.3(27) . . ?
C307 N31 C501 119.0(14) . . ?
C307 N31 C301 116.2(11) . . ?
C307 N31 Mo1 119.2(5) . 6_556 ?
C501 N31 Mo1 121.7(13) . 6_556 ?
C301 N31 Mo1 123.5(10) . 6_556 ?
C307 N32 C311 121.2(7) . . ?
C307 N32 Mo1 121.8(5) . . ?
C311 N32 Mo1 116.9(6) . . ?
C311 N33 C512 131.3(14) . . ?
C311 N33 C312 115.3(12) . . ?
C306 C301 C302 123.1(15) . . ?
C306 C301 N31 122.3(16) . . ?
C302 C301 N31 114.6(16) . . ?
C301 C302 C303 120.0(18) . . ?
C304 C303 C302 115.4(18) . . ?
C303 C304 C305 124.9(17) . . ?
C306 C305 C304 117.7(20) . . ?
C301 C306 C305 118.9(19) . . ?
C506 C501 C502 123.3(19) . . ?
C506 C501 N31 117.0(21) . . ?
C502 C501 N31 119.7(21) . . ?
C501 C502 C503 117.9(24) . . ?
C504 C503 C502 117.0(23) . . ?
C503 C504 C505 125.2(22) . . ?
C506 C505 C504 115.9(24) . . ?
C501 C506 C505 120.2(23) . . ?
C307 C308 C309 111.5(10) . . ?
C308 C309 C310 109.9(11) . . ?
C311 C310 C309 111.5(11) . . ?
C509 C508 C307 114.4(32) . . ?
C508 C509 C510 114.5(29) . . ?
C509 C510 C311 112.9(29) . . ?
C317 C312 C313 123.7(17) . . ?
C317 C312 N33 124.6(17) . . ?
C313 C312 N33 111.0(19) . . ?
C312 C313 C314 118.2(22) . . ?
C315 C314 C313 114.9(21) . . ?
C314 C315 C316 127.3(22) . . ?
C317 C316 C315 115.9(22) . . ?
C312 C317 C316 119.8(21) . . ?
N33 C512 C517 115.0(21) . . ?
N33 C512 C513 121.0(22) . . ?
C517 C512 C513 123.9(19) . . ?
C512 C513 C514 115.9(23) . . ?
C515 C514 C513 116.3(24) . . ?
C514 C515 C516 128.0(25) . . ?
C515 C516 C517 113.4(26) . . ?
C512 C517 C516 121.8(25) . . ?
Cl2 C1 Cl1 114.9(24) . . ?
Cl4 C2 Cl3 110.6(25) . . ?
F3' P1 F3' 133.3(30) . 6_556 ?
F3' P1 F1 101.2(14) . . ?
F3' P1 F1 79.6(14) 6_556 . ?
F3' P1 F1 79.6(14) . 6_556 ?
F3' P1 F1 101.2(14) 6_556 6_556 ?
F1 P1 F1 178.1(12) . 6_556 ?
F3' P1 F2' 97.1(15) . . ?
F3' P1 F2' 129.5(20) 6_556 . ?
F1 P1 F2' 91.6(13) . . ?
F1 P1 F2' 86.5(13) 6_556 . ?
F3' P1 F2' 129.5(20) . 6_556 ?
F3' P1 F2' 97.1(15) 6_556 6_556 ?
F1 P1 F2' 86.5(13) . 6_556 ?
F1 P1 F2' 91.6(13) 6_556 6_556 ?
F2' P1 F2' 32.4(18) . 6_556 ?
F1 P1 F3 94.5(10) . 6_556 ?
F1 P1 F3 87.2(10) 6_556 6_556 ?
F1 P1 F3 87.2(10) . . ?
F1 P1 F3 94.5(10) 6_556 . ?
F3 P1 F3 59.4(16) 6_556 . ?
F1 P1 F2 93.7(9) . 6_556 ?
F1 P1 F2 85.4(9) 6_556 6_556 ?
F3 P1 F2 85.3(10) 6_556 6_556 ?
F3 P1 F2 144.6(13) . 6_556 ?
F1 P1 F2 85.4(9) . . ?
F1 P1 F2 93.7(9) 6_556 . ?
F3 P1 F2 144.6(13) 6_556 . ?
F3 P1 F2 85.3(10) . . ?
F2 P1 F2 130.1(17) 6_556 . ?
F3 F3 P1 60.3(8) 6_556 . ?
F2' F2' P1 73.8(9) 6_556 . ?
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 2.131(6) . ?
Mo1 N12 2.132(7) . ?
Mo1 Mo1 2.1362(14) 6_556 ?
Mo1 N11 2.159(7) 6_556 ?
Mo1 N31 2.171(7) 6_556 ?
N11 C107 1.318(10) . ?
N11 C101 1.453(14) . ?
N11 C201 1.47(2) . ?
N11 Mo1 2.159(7) 6_556 ?
N12 C107 1.336(10) . ?
N12 C111 1.385(11) . ?
N13 C111 1.287(12) . ?
N13 C212 1.39(2) . ?
N13 C112 1.46(2) . ?
C107 C208 1.50(3) . ?
C107 C108 1.57(3) . ?
C107 C408 1.60(6) . ?
C111 C110 1.51(2) . ?
C111 C210 1.66(6) . ?
C111 C410 1.73(9) . ?
C307 N31 1.334(11) . ?
C307 N32 1.346(11) . ?
C307 C308 1.479(14) . ?
C307 C508 1.70(5) . ?
C311 N33 1.286(11) . ?
C311 N32 1.382(11) . ?
C311 C310 1.50(2) . ?
C311 C510 1.67(4) . ?
C101 C106 1.39(2) . ?
C101 C102 1.44(2) . ?
C102 C103 1.45(2) . ?
C103 C104 1.49(3) . ?
C104 C105 1.38(3) . ?
C105 C106 1.41(2) . ?
C201 C206 1.38(3) . ?
C201 C202 1.44(3) . ?
C202 C203 1.45(3) . ?
C203 C204 1.50(4) . ?
C204 C205 1.38(4) . ?
C205 C206 1.46(3) . ?
C108 C109 1.59(2) . ?
C109 C110 1.49(2) . ?
C208 C209 1.60(3) . ?
C209 C210 1.51(3) . ?
C408 C409 1.59(3) . ?
C409 C410 1.49(3) . ?
C112 C117 1.32(3) . ?
C112 C113 1.38(3) . ?
C113 C114 1.55(3) . ?
C114 C115 1.18(3) . ?
C115 C116 1.49(4) . ?
C116 C117 1.47(3) . ?
C212 C217 1.34(3) . ?
C212 C213 1.37(3) . ?
C213 C214 1.51(3) . ?
C214 C215 1.20(4) . ?
C215 C216 1.48(4) . ?
C216 C217 1.47(4) . ?
N31 C501 1.44(2) . ?
N31 C301 1.45(2) . ?
N31 Mo1 2.171(7) 6_556 ?
N33 C512 1.37(2) . ?
N33 C312 1.47(2) . ?
C301 C306 1.38(2) . ?
C301 C302 1.42(2) . ?
C302 C303 1.45(2) . ?
C303 C304 1.40(3) . ?
C304 C305 1.44(3) . ?
C305 C306 1.42(2) . ?
C501 C506 1.38(3) . ?
C501 C502 1.43(3) . ?
C502 C503 1.46(3) . ?
C503 C504 1.39(3) . ?
C504 C505 1.44(3) . ?
C505 C506 1.43(3) . ?
C308 C309 1.51(2) . ?
C309 C310 1.54(2) . ?
C508 C509 1.49(3) . ?
C509 C510 1.50(3) . ?
C312 C317 1.38(3) . ?
C312 C313 1.41(3) . ?
C313 C314 1.50(3) . ?
C314 C315 1.37(3) . ?
C315 C316 1.43(3) . ?
C316 C317 1.43(2) . ?
C512 C517 1.37(3) . ?
C512 C513 1.42(3) . ?
C513 C514 1.50(3) . ?
C514 C515 1.36(4) . ?
C515 C516 1.42(3) . ?
C516 C517 1.43(3) . ?
C1 Cl2 1.66(4) . ?
C1 Cl1 1.73(4) . ?
C2 Cl4 1.64(4) . ?
C2 Cl3 1.72(4) . ?
P1 F3' 1.44(3) . ?
P1 F3' 1.44(3) 6_556 ?
P1 F1 1.535(11) . ?
P1 F1 1.535(11) 6_556 ?
P1 F2' 1.60(2) . ?
P1 F2' 1.60(2) 6_556 ?
P1 F3 1.61(2) 6_556 ?
P1 F3 1.61(2) . ?
P1 F2 1.67(2) 6_556 ?
P1 F2 1.67(2) . ?
F3 F3 1.59(4) 6_556 ?
F2' F2' 0.89(5) 6_556 ?
