#------------------------------------------------------------------------------
#$Date: 2023-12-08 16:16:31 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288183 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/81/4318176.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_4318176
loop_
_publ_author_name
'Jitendra K. Bera'
'Paul S. Szalay'
'Kim R. Dunbar'
_publ_section_title
;
 A Study of Structural and Bonding Variations in the Homologous Series
 [Mo2(CN)6(dppm)2]n- (n= 2, 1, 0)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3429
_journal_page_last               3436
_journal_paper_doi               10.1021/ic020157n
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C76 H90 Mo2 N9 O2 P4'
_chemical_formula_weight         1477.33
_chemical_name_systematic
;
tetrabutylammonium di(bis(diphenylphosphino)methane)hexacyanodimolybdate
.dihydrate.2 acetonitrile

;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.353(6)
_cell_length_b                   10.741(2)
_cell_length_c                   26.149(5)
_cell_measurement_reflns_used    22062
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      1.56
_cell_volume                     7327(3)
_computing_cell_refinement       'SAINT v4.05 (Siemens, 1996)'
_computing_data_collection       'SMART V4.05 (Siemens, 1996)'
_computing_data_reduction        'XPREP SHELXTL v5 (Siemens, 1994)'
_computing_molecular_graphics    'XP SHELXTL v5 (Siemens, 1994)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean '5.7 pixels mm-1'
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type
'Siemens Smart 1K CCD Area Detector Diffractometer'
_diffrn_measurement_method       'Omega Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            22062
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3076
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.909
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00002(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8462
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0602
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0584P)²+0.3046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1311
_reflns_number_gt                5951
_reflns_number_total             8462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020157n_2.cif
_cod_data_source_block           Mo(II,III)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_database_code               4318176
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_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 0.220327(13) 0.18783(3) -0.046743(13) 0.01929(11) Uani 1 1 d . . .
P2 P 0.22218(4) 0.24084(9) 0.10149(4) 0.0192(2) Uani 1 1 d . . .
P1 P 0.16093(4) 0.09779(8) 0.00191(4) 0.0194(2) Uani 1 1 d . . .
N2 N 0.11512(16) 0.1781(4) -0.15190(17) 0.0472(10) Uani 1 1 d . . .
N1 N 0.22490(16) -0.0960(3) -0.09398(17) 0.0434(10) Uani 1 1 d . . .
N3 N 0.30993(15) 0.0948(3) 0.05436(16) 0.0374(9) Uani 1 1 d . . .
N4 N 0.5000 0.4985(4) 0.2500 0.0282(11) Uani 1 2 d S . .
N5 N 0.0160(2) 0.5583(6) -0.1720(2) 0.0856(18) Uani 1 1 d . . .
C2 C 0.15252(17) 0.1861(4) -0.11687(18) 0.0301(9) Uani 1 1 d . . .
C1 C 0.22361(16) 0.0027(4) -0.07733(17) 0.0275(9) Uani 1 1 d . . .
C3 C 0.27831(16) 0.1174(3) 0.01455(17) 0.0255(9) Uani 1 1 d . . .
C4 C 0.19213(16) 0.0912(4) 0.07461(16) 0.0217(8) Uani 1 1 d . . .
C11 C 0.25445(15) 0.2095(4) 0.17228(15) 0.0232(8) Uani 1 1 d . . .
C12 C 0.27294(17) 0.0925(4) 0.19159(18) 0.0307(10) Uani 1 1 d . . .
C13 C 0.29777(18) 0.0760(5) 0.24564(19) 0.0369(11) Uani 1 1 d . . .
C14 C 0.30366(18) 0.1738(5) 0.28104(19) 0.0381(11) Uani 1 1 d . . .
C15 C 0.2857(2) 0.2905(5) 0.26241(19) 0.0445(12) Uani 1 1 d . . .
C16 C 0.26190(18) 0.3077(4) 0.20790(18) 0.0350(10) Uani 1 1 d . . .
C21 C 0.16792(14) 0.3358(3) 0.10518(15) 0.0216(8) Uani 1 1 d . . .
C22 C 0.13499(18) 0.2923(4) 0.13239(19) 0.0363(11) Uani 1 1 d . . .
C23 C 0.09287(19) 0.3617(5) 0.1351(2) 0.0418(12) Uani 1 1 d . . .
C24 C 0.08435(18) 0.4768(4) 0.11088(18) 0.0358(11) Uani 1 1 d . . .
C25 C 0.11659(19) 0.5217(4) 0.0841(2) 0.0424(12) Uani 1 1 d . . .
C26 C 0.15811(17) 0.4514(4) 0.08087(18) 0.0326(10) Uani 1 1 d . . .
C31 C 0.09894(15) 0.1695(3) -0.00389(16) 0.0238(8) Uani 1 1 d . . .
C32 C 0.06548(18) 0.1129(5) 0.02031(19) 0.0373(11) Uani 1 1 d . . .
C33 C 0.01938(19) 0.1685(6) 0.0188(2) 0.0484(14) Uani 1 1 d . . .
C34 C 0.00662(19) 0.2824(6) -0.0063(2) 0.0535(15) Uani 1 1 d . . .
C35 C 0.0388(2) 0.3382(5) -0.0309(3) 0.0489(14) Uani 1 1 d . . .
C36 C 0.08486(17) 0.2820(4) -0.03006(19) 0.0354(11) Uani 1 1 d . . .
C41 C 0.14317(15) -0.0641(3) -0.01617(15) 0.0224(8) Uani 1 1 d . . .
C42 C 0.10065(17) -0.0894(4) -0.05968(18) 0.0296(9) Uani 1 1 d . . .
C43 C 0.08827(18) -0.2119(4) -0.07634(19) 0.0333(10) Uani 1 1 d . . .
C44 C 0.1193(2) -0.3083(4) -0.05026(19) 0.0372(11) Uani 1 1 d . . .
C45 C 0.1621(2) -0.2837(4) -0.0080(2) 0.0415(12) Uani 1 1 d . . .
C46 C 0.17432(19) -0.1622(4) 0.00941(19) 0.0317(10) Uani 1 1 d . . .
C50 C 0.50679(19) 0.4180(4) 0.20452(18) 0.0334(10) Uani 1 1 d . . .
C51 C 0.5517(2) 0.3296(5) 0.2185(2) 0.0416(12) Uani 1 1 d . . .
C52 C 0.5578(2) 0.2700(5) 0.1677(2) 0.0490(13) Uani 1 1 d . . .
C53 C 0.5772(3) 0.3601(7) 0.1331(3) 0.0659(18) Uani 1 1 d . . .
C54 C 0.45270(18) 0.5770(4) 0.22454(18) 0.0316(10) Uani 1 1 d . . .
C55 C 0.43460(19) 0.6624(4) 0.2608(2) 0.0383(11) Uani 1 1 d . . .
C56 C 0.3796(2) 0.7060(5) 0.2315(2) 0.0442(12) Uani 1 1 d . . .
C57 C 0.3393(2) 0.6078(6) 0.2298(3) 0.0533(15) Uani 1 1 d . . .
C61 C 0.0953(3) 0.4778(6) -0.1954(3) 0.0575(16) Uani 1 1 d . . .
C60 C 0.0500(2) 0.5223(5) -0.1826(2) 0.0507(13) Uani 1 1 d . . .
O1 O 0.28778(14) 0.8575(3) 0.11758(15) 0.0445(9) Uani 1 1 d D . .
H7A H 0.1676(16) 0.065(4) 0.0961(15) 0.030(11) Uiso 1 1 d . . .
H7B H 0.2150(18) 0.040(4) 0.0807(17) 0.036(13) Uiso 1 1 d . . .
H50A H 0.4760(18) 0.377(4) 0.1898(17) 0.037(13) Uiso 1 1 d . . .
H50B H 0.5110(13) 0.482(3) 0.1752(13) 0.010(9) Uiso 1 1 d . . .
H51A H 0.5850(17) 0.367(4) 0.2383(16) 0.028(11) Uiso 1 1 d . . .
H51B H 0.546(2) 0.271(5) 0.246(2) 0.066(17) Uiso 1 1 d . . .
H52A H 0.583(2) 0.204(5) 0.178(2) 0.060(16) Uiso 1 1 d . . .
H52B H 0.522(2) 0.236(5) 0.144(2) 0.053(15) Uiso 1 1 d . . .
H53A H 0.584(2) 0.318(5) 0.103(2) 0.055(15) Uiso 1 1 d . . .
H53B H 0.549(2) 0.421(5) 0.1171(18) 0.046(14) Uiso 1 1 d . . .
H53C H 0.608(2) 0.404(5) 0.158(2) 0.067(19) Uiso 1 1 d . . .
H54A H 0.4605(14) 0.621(4) 0.1938(15) 0.020(10) Uiso 1 1 d . . .
H54B H 0.4235(16) 0.522(4) 0.2042(15) 0.024(11) Uiso 1 1 d . . .
H55A H 0.4367(15) 0.615(4) 0.2964(16) 0.030(11) Uiso 1 1 d . . .
H55B H 0.458(2) 0.738(6) 0.276(2) 0.09(2) Uiso 1 1 d . . .
H56A H 0.3756(17) 0.728(4) 0.1952(18) 0.035(12) Uiso 1 1 d . . .
H56B H 0.3757(19) 0.781(5) 0.2511(19) 0.051(15) Uiso 1 1 d . . .
H57A H 0.3403(18) 0.578(4) 0.268(2) 0.045(14) Uiso 1 1 d . . .
H57B H 0.307(2) 0.648(5) 0.212(2) 0.072(19) Uiso 1 1 d . . .
H57C H 0.342(2) 0.534(5) 0.209(2) 0.066(18) Uiso 1 1 d . . .
H22 H 0.1421(18) 0.211(5) 0.1511(18) 0.046(14) Uiso 1 1 d . . .
H23 H 0.070(2) 0.327(5) 0.154(2) 0.067(17) Uiso 1 1 d . . .
H24 H 0.056(2) 0.515(5) 0.1153(19) 0.055(16) Uiso 1 1 d . . .
H25 H 0.108(2) 0.596(6) 0.065(2) 0.09(2) Uiso 1 1 d . . .
H26 H 0.1807(18) 0.485(4) 0.0626(17) 0.043(13) Uiso 1 1 d . . .
H42 H 0.0802(16) -0.023(4) -0.0806(16) 0.031(12) Uiso 1 1 d . . .
H43 H 0.0591(17) -0.229(4) -0.1084(16) 0.029(11) Uiso 1 1 d . . .
H44 H 0.108(2) -0.386(5) -0.061(2) 0.068(18) Uiso 1 1 d . . .
H45 H 0.1847(18) -0.347(4) 0.0119(18) 0.042(14) Uiso 1 1 d . . .
H46 H 0.2017(17) -0.148(4) 0.0385(17) 0.030(12) Uiso 1 1 d . . .
H12 H 0.2701(14) 0.029(4) 0.1680(14) 0.016(10) Uiso 1 1 d . . .
H13 H 0.310(2) -0.002(5) 0.257(2) 0.064(17) Uiso 1 1 d . . .
H14 H 0.3203(17) 0.154(4) 0.3162(18) 0.034(12) Uiso 1 1 d . . .
H15 H 0.288(3) 0.365(7) 0.289(3) 0.13(3) Uiso 1 1 d . . .
H16 H 0.2514(16) 0.374(4) 0.1973(16) 0.022(11) Uiso 1 1 d . . .
H32 H 0.078(2) 0.037(5) 0.042(2) 0.070(18) Uiso 1 1 d . . .
H33 H -0.003(2) 0.143(6) 0.036(2) 0.08(2) Uiso 1 1 d . . .
H34 H -0.024(2) 0.319(5) -0.009(2) 0.062(17) Uiso 1 1 d . . .
H35 H 0.031(2) 0.402(5) -0.050(2) 0.061(18) Uiso 1 1 d . . .
H36 H 0.1065(18) 0.324(4) -0.0447(18) 0.044(14) Uiso 1 1 d . . .
H61A H 0.090(2) 0.488(5) -0.232(2) 0.057(18) Uiso 1 1 d . . .
H61B H 0.102(2) 0.396(6) -0.186(2) 0.073(19) Uiso 1 1 d . . .
H61C H 0.124(3) 0.533(7) -0.178(3) 0.10(2) Uiso 1 1 d . . .
H1WA H 0.3041(17) 0.879(5) 0.0957(16) 0.045(15) Uiso 1 1 d D . .
H1WB H 0.285(2) 0.7784(12) 0.115(2) 0.09(2) Uiso 1 1 d D . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Mo1 C1 80.75(15) . . ?
C3 Mo1 C2 157.64(15) . . ?
C1 Mo1 C2 78.47(16) . . ?
C3 Mo1 C3 97.47(13) . 7 ?
C1 Mo1 C3 176.68(15) . 7 ?
C2 Mo1 C3 103.67(16) . 7 ?
C3 Mo1 N3 125.45(13) . 7 ?
C1 Mo1 N3 153.42(15) . 7 ?
C2 Mo1 N3 76.11(14) . 7 ?
C3 Mo1 N3 28.04(13) 7 7 ?
C3 Mo1 P1 85.88(12) . . ?
C1 Mo1 P1 86.49(11) . . ?
C2 Mo1 P1 84.69(11) . . ?
C3 Mo1 P1 96.19(11) 7 . ?
N3 Mo1 P1 98.71(9) 7 . ?
C3 Mo1 P2 95.05(12) . 7 ?
C1 Mo1 P2 88.12(11) . 7 ?
C2 Mo1 P2 92.45(11) . 7 ?
C3 Mo1 P2 89.26(11) 7 7 ?
N3 Mo1 P2 85.33(9) 7 7 ?
P1 Mo1 P2 174.31(3) . 7 ?
C3 Mo1 Mo1 52.08(10) . 7 ?
C1 Mo1 Mo1 132.76(12) . 7 ?
C2 Mo1 Mo1 148.43(11) . 7 ?
C3 Mo1 Mo1 45.39(11) 7 7 ?
N3 Mo1 Mo1 73.39(10) 7 7 ?
P1 Mo1 Mo1 91.96(3) . 7 ?
P2 Mo1 Mo1 93.04(3) 7 7 ?
C11 P2 C21 101.66(17) . . ?
C11 P2 C4 104.46(18) . . ?
C21 P2 C4 103.33(18) . . ?
C11 P2 Mo1 115.72(13) . 7 ?
C21 P2 Mo1 120.74(12) . 7 ?
C4 P2 Mo1 109.15(13) . 7 ?
C31 P1 C41 102.22(18) . . ?
C31 P1 C4 103.47(19) . . ?
C41 P1 C4 103.63(18) . . ?
C31 P1 Mo1 121.07(13) . . ?
C41 P1 Mo1 113.16(12) . . ?
C4 P1 Mo1 111.44(14) . . ?
C3 N3 Mo1 65.7(2) . 7 ?
C54 N4 C54 112.6(5) . 2_655 ?
C54 N4 C50 111.6(3) . 2_655 ?
C54 N4 C50 105.1(2) 2_655 2_655 ?
C54 N4 C50 105.1(2) . . ?
C54 N4 C50 111.6(3) 2_655 . ?
C50 N4 C50 111.0(5) 2_655 . ?
N2 C2 Mo1 174.6(4) . . ?
N1 C1 Mo1 179.4(5) . . ?
N3 C3 Mo1 168.2(3) . . ?
N3 C3 Mo1 86.2(3) . 7 ?
Mo1 C3 Mo1 82.53(13) . 7 ?
P1 C4 P2 112.1(2) . . ?
C16 C11 C12 118.7(4) . . ?
C16 C11 P2 118.1(3) . . ?
C12 C11 P2 123.1(3) . . ?
C13 C12 C11 120.0(4) . . ?
C14 C13 C12 120.8(4) . . ?
C13 C14 C15 119.9(4) . . ?
C14 C15 C16 119.3(5) . . ?
C11 C16 C15 121.3(4) . . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 P2 121.7(3) . . ?
C22 C21 P2 120.1(3) . . ?
C21 C22 C23 121.4(4) . . ?
C24 C23 C22 119.0(4) . . ?
C25 C24 C23 120.4(4) . . ?
C24 C25 C26 120.4(5) . . ?
C21 C26 C25 120.6(4) . . ?
C36 C31 C32 118.7(4) . . ?
C36 C31 P1 121.5(3) . . ?
C32 C31 P1 119.8(3) . . ?
C33 C32 C31 120.8(5) . . ?
C34 C33 C32 119.6(5) . . ?
C35 C34 C33 120.1(5) . . ?
C34 C35 C36 120.5(5) . . ?
C31 C36 C35 120.2(5) . . ?
C42 C41 C46 119.1(4) . . ?
C42 C41 P1 119.4(3) . . ?
C46 C41 P1 121.2(3) . . ?
C41 C42 C43 120.4(4) . . ?
C44 C43 C42 119.8(4) . . ?
C45 C44 C43 120.1(4) . . ?
C44 C45 C46 120.5(5) . . ?
C45 C46 C41 120.0(5) . . ?
C51 C50 N4 116.7(4) . . ?
C50 C51 C52 110.3(4) . . ?
C53 C52 C51 113.4(5) . . ?
C55 C54 N4 117.4(4) . . ?
C54 C55 C56 109.2(4) . . ?
C57 C56 C55 113.4(5) . . ?
N5 C60 C61 178.3(7) . . ?
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 C3 2.032(4) . ?
Mo1 C1 2.155(4) . ?
Mo1 C2 2.181(5) . ?
Mo1 C3 2.252(3) 7 ?
Mo1 N3 2.465(4) 7 ?
Mo1 P1 2.5370(11) . ?
Mo1 P2 2.5424(11) 7 ?
Mo1 Mo1 2.8299(10) 7 ?
P2 C11 1.826(4) . ?
P2 C21 1.827(4) . ?
P2 C4 1.845(4) . ?
P2 Mo1 2.5423(11) 7 ?
P1 C31 1.827(4) . ?
P1 C41 1.829(4) . ?
P1 C4 1.836(4) . ?
N2 C2 1.153(6) . ?
N1 C1 1.151(5) . ?
N3 C3 1.161(5) . ?
N3 Mo1 2.465(4) 7 ?
N4 C54 1.520(5) . ?
N4 C54 1.520(5) 2_655 ?
N4 C50 1.526(5) 2_655 ?
N4 C50 1.526(5) . ?
N5 C60 1.116(7) . ?
C3 Mo1 2.252(3) 7 ?
C11 C16 1.381(6) . ?
C11 C12 1.391(5) . ?
C12 C13 1.383(6) . ?
C13 C14 1.377(7) . ?
C14 C15 1.381(7) . ?
C15 C16 1.390(6) . ?
C21 C26 1.384(5) . ?
C21 C22 1.386(5) . ?
C22 C23 1.392(6) . ?
C23 C24 1.377(7) . ?
C24 C25 1.367(7) . ?
C25 C26 1.388(6) . ?
C31 C36 1.384(6) . ?
C31 C32 1.399(6) . ?
C32 C33 1.385(6) . ?
C33 C34 1.382(8) . ?
C34 C35 1.375(8) . ?
C35 C36 1.392(7) . ?
C41 C42 1.387(6) . ?
C41 C46 1.393(6) . ?
C42 C43 1.395(6) . ?
C43 C44 1.381(7) . ?
C44 C45 1.372(7) . ?
C45 C46 1.390(6) . ?
C50 C51 1.508(7) . ?
C51 C52 1.527(7) . ?
C52 C53 1.527(9) . ?
C54 C55 1.506(6) . ?
C55 C56 1.542(7) . ?
C56 C57 1.516(8) . ?
C61 C60 1.457(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1WA N3 0.856(10) 2.58(4) 3.194(5) 129(4) 7_565
O1 H1WB N2 0.854(10) 2.033(17) 2.874(5) 168(6) 7
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 Mo1 P1 C31 150.63(18) . . . . ?
C1 Mo1 P1 C31 -128.41(19) . . . . ?
C2 Mo1 P1 C31 -49.67(19) . . . . ?
C3 Mo1 P1 C31 53.55(19) 7 . . . ?
N3 Mo1 P1 C31 25.37(18) 7 . . . ?
P2 Mo1 P1 C31 -109.7(4) 7 . . . ?
Mo1 Mo1 P1 C31 98.87(15) 7 . . . ?
C3 Mo1 P1 C41 -87.60(18) . . . . ?
C1 Mo1 P1 C41 -6.64(18) . . . . ?
C2 Mo1 P1 C41 72.10(18) . . . . ?
C3 Mo1 P1 C41 175.31(18) 7 . . . ?
N3 Mo1 P1 C41 147.14(17) 7 . . . ?
P2 Mo1 P1 C41 12.1(4) 7 . . . ?
Mo1 Mo1 P1 C41 -139.36(14) 7 . . . ?
C3 Mo1 P1 C4 28.71(17) . . . . ?
C1 Mo1 P1 C4 109.67(18) . . . . ?
C2 Mo1 P1 C4 -171.59(17) . . . . ?
C3 Mo1 P1 C4 -68.38(18) 7 . . . ?
N3 Mo1 P1 C4 -96.55(17) 7 . . . ?
P2 Mo1 P1 C4 128.4(4) 7 . . . ?
Mo1 Mo1 P1 C4 -23.05(14) 7 . . . ?
C3 Mo1 C2 N2 43(4) . . . . ?
C1 Mo1 C2 N2 65(4) . . . . ?
C3 Mo1 C2 N2 -118(4) 7 . . . ?
N3 Mo1 C2 N2 -123(4) 7 . . . ?
P1 Mo1 C2 N2 -22(4) . . . . ?
P2 Mo1 C2 N2 153(4) 7 . . . ?
Mo1 Mo1 C2 N2 -108(4) 7 . . . ?
C3 Mo1 C1 N1 160(100) . . . . ?
C2 Mo1 C1 N1 -11(42) . . . . ?
C3 Mo1 C1 N1 -142(100) 7 . . . ?
N3 Mo1 C1 N1 -29(42) 7 . . . ?
P1 Mo1 C1 N1 74(42) . . . . ?
P2 Mo1 C1 N1 -104(42) 7 . . . ?
Mo1 Mo1 C1 N1 163(100) 7 . . . ?
Mo1 N3 C3 Mo1 -17.5(17) 7 . . . ?
C1 Mo1 C3 N3 -165.2(19) . . . . ?
C2 Mo1 C3 N3 -143.3(17) . . . . ?
C3 Mo1 C3 N3 17.6(18) 7 . . . ?
N3 Mo1 C3 N3 20(2) 7 . . . ?
P1 Mo1 C3 N3 -78.1(18) . . . . ?
P2 Mo1 C3 N3 107.6(18) 7 . . . ?
Mo1 Mo1 C3 N3 17.6(18) 7 . . . ?
C1 Mo1 C3 Mo1 177.18(15) . . . 7 ?
C2 Mo1 C3 Mo1 -161.0(3) . . . 7 ?
C3 Mo1 C3 Mo1 0.004(2) 7 . . 7 ?
N3 Mo1 C3 Mo1 2.1(2) 7 . . 7 ?
P1 Mo1 C3 Mo1 -95.71(10) . . . 7 ?
P2 Mo1 C3 Mo1 89.92(10) 7 . . 7 ?
C31 P1 C4 P2 -81.9(2) . . . . ?
C41 P1 C4 P2 171.7(2) . . . . ?
Mo1 P1 C4 P2 49.7(2) . . . . ?
C11 P2 C4 P1 -175.9(2) . . . . ?
C21 P2 C4 P1 78.1(2) . . . . ?
Mo1 P2 C4 P1 -51.6(2) 7 . . . ?
C21 P2 C11 C16 -46.0(4) . . . . ?
C4 P2 C11 C16 -153.3(3) . . . . ?
Mo1 P2 C11 C16 86.7(3) 7 . . . ?
C21 P2 C11 C12 135.7(3) . . . . ?
C4 P2 C11 C12 28.5(4) . . . . ?
Mo1 P2 C11 C12 -91.5(3) 7 . . . ?
C16 C11 C12 C13 0.7(6) . . . . ?
P2 C11 C12 C13 178.9(3) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C12 C11 C16 C15 -2.3(7) . . . . ?
P2 C11 C16 C15 179.4(4) . . . . ?
C14 C15 C16 C11 2.0(8) . . . . ?
C11 P2 C21 C26 126.2(4) . . . . ?
C4 P2 C21 C26 -125.7(4) . . . . ?
Mo1 P2 C21 C26 -3.4(4) 7 . . . ?
C11 P2 C21 C22 -54.4(4) . . . . ?
C4 P2 C21 C22 53.7(4) . . . . ?
Mo1 P2 C21 C22 176.0(3) 7 . . . ?
C26 C21 C22 C23 0.5(7) . . . . ?
P2 C21 C22 C23 -178.9(4) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C22 C23 C24 C25 0.5(8) . . . . ?
C23 C24 C25 C26 0.4(8) . . . . ?
C22 C21 C26 C25 0.5(7) . . . . ?
P2 C21 C26 C25 179.9(4) . . . . ?
C24 C25 C26 C21 -0.9(8) . . . . ?
C41 P1 C31 C36 -133.9(4) . . . . ?
C4 P1 C31 C36 118.6(4) . . . . ?
Mo1 P1 C31 C36 -7.1(4) . . . . ?
C41 P1 C31 C32 48.6(4) . . . . ?
C4 P1 C31 C32 -58.8(4) . . . . ?
Mo1 P1 C31 C32 175.5(3) . . . . ?
C36 C31 C32 C33 -0.7(7) . . . . ?
P1 C31 C32 C33 176.8(4) . . . . ?
C31 C32 C33 C34 -1.0(8) . . . . ?
C32 C33 C34 C35 2.0(8) . . . . ?
C33 C34 C35 C36 -1.2(8) . . . . ?
C32 C31 C36 C35 1.5(7) . . . . ?
P1 C31 C36 C35 -175.9(4) . . . . ?
C34 C35 C36 C31 -0.6(8) . . . . ?
C31 P1 C41 C42 43.6(3) . . . . ?
C4 P1 C41 C42 150.9(3) . . . . ?
Mo1 P1 C41 C42 -88.3(3) . . . . ?
C31 P1 C41 C46 -143.0(3) . . . . ?
C4 P1 C41 C46 -35.7(4) . . . . ?
Mo1 P1 C41 C46 85.2(3) . . . . ?
C46 C41 C42 C43 2.3(6) . . . . ?
P1 C41 C42 C43 175.9(3) . . . . ?
C41 C42 C43 C44 -1.7(6) . . . . ?
C42 C43 C44 C45 0.0(7) . . . . ?
C43 C44 C45 C46 1.0(7) . . . . ?
C44 C45 C46 C41 -0.4(7) . . . . ?
C42 C41 C46 C45 -1.3(6) . . . . ?
P1 C41 C46 C45 -174.7(3) . . . . ?
C54 N4 C50 C51 179.8(4) . . . . ?
C54 N4 C50 C51 57.5(5) 2_655 . . . ?
C50 N4 C50 C51 -59.4(4) 2_655 . . . ?
N4 C50 C51 C52 -171.9(4) . . . . ?
C50 C51 C52 C53 71.2(7) . . . . ?
C54 N4 C54 C55 -61.4(3) 2_655 . . . ?
C50 N4 C54 C55 56.5(5) 2_655 . . . ?
C50 N4 C54 C55 176.9(4) . . . . ?
N4 C54 C55 C56 -164.9(4) . . . . ?
C54 C55 C56 C57 76.7(6) . . . . ?
