#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/20/4122099.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_4122099
loop_
_publ_author_name
'Kuriyama, Shogo'
'Arashiba, Kazuya'
'Nakajima, Kazunari'
'Tanaka, Hiromasa'
'Kamaru, Nobuaki'
'Yoshizawa, Kazunari'
'Nishibayashi, Yoshiaki'
_publ_section_title
;
 Catalytic Formation of Ammonia from Molecular Dinitrogen by Use of
 Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes Bearing PNP-Pincer
 Ligands: Remarkable Effect of Substituent at PNP-Pincer Ligand.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9719
_journal_page_last               9731
_journal_paper_doi               10.1021/ja5044243
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C60 H118 Mo2 N12 P4 '
_chemical_formula_sum            'C60 H118 Mo2 N12 P4'
_chemical_formula_weight         1323.45
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.7381(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   24.7796(9)
_cell_length_b                   21.6001(9)
_cell_length_c                   13.6238(6)
_cell_measurement_reflns_used    16348
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     7083.4(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33451
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2824.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8033
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[3.1000σ(Fo²)]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                5358
_reflns_number_total             8033
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja5044243_si_002.cif
_cod_data_source_block           '[Mo(N2)2(3e)]2(mu-N2)_(1e)'
_cod_depositor_comments
'Adding full bibliography for 4122097--4122101.cif.'
_cod_original_formula_sum        'C60 H118 Mo2 N12 P4 '
_cod_database_code               4122099
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+X,1/2-Y,1/2+Z
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
Mo(1) Mo 0.0000 0.37278(2) 0.2500 0.02360(11) Uani 1.00 2 d S
Mo(2) Mo 0.0000 0.13239(2) 0.2500 0.02502(12) Uani 1.00 2 d S
P(1) P 0.08624(4) 0.39640(5) 0.19693(7) 0.0285(2) Uani 1.00 1 d .
P(2) P 0.08723(4) 0.10875(5) 0.37515(7) 0.0308(2) Uani 1.00 1 d .
N(1) N 0.0000 0.47376(19) 0.2500 0.0248(11) Uani 1.00 2 d S
N(2) N -0.04105(11) 0.37221(14) 0.1038(2) 0.0341(9) Uani 1.00 1 d .
N(3) N -0.06461(12) 0.37172(18) 0.0240(2) 0.0505(11) Uani 1.00 1 d .
N(4) N 0.0000 0.2792(2) 0.2500 0.0241(12) Uani 1.00 2 d S
N(5) N 0.0000 0.2263(2) 0.2500 0.0243(11) Uani 1.00 2 d S
N(6) N 0.0000 0.03160(19) 0.2500 0.0261(11) Uani 1.00 2 d S
N(7) N 0.03935(12) 0.13258(15) 0.1370(2) 0.0346(9) Uani 1.00 1 d .
N(8) N 0.06177(13) 0.13193(19) 0.0740(2) 0.0535(12) Uani 1.00 1 d .
C(1) C 0.10949(15) 0.35026(18) 0.0959(2) 0.0363(11) Uani 1.00 1 d .
C(2) C 0.05793(15) 0.3188(2) 0.0305(2) 0.0483(13) Uani 1.00 1 d .
C(3) C 0.14867(15) 0.2981(2) 0.1454(3) 0.0503(13) Uani 1.00 1 d .
C(4) C 0.13602(17) 0.3888(2) 0.0248(3) 0.0587(15) Uani 1.00 1 d .
C(5) C 0.15135(14) 0.42129(19) 0.2943(2) 0.0362(11) Uani 1.00 1 d .
C(6) C 0.13515(14) 0.47516(19) 0.3559(2) 0.0451(12) Uani 1.00 1 d .
C(7) C 0.17311(15) 0.36735(19) 0.3669(2) 0.0492(13) Uani 1.00 1 d .
C(8) C 0.19914(15) 0.4453(2) 0.2492(3) 0.0588(15) Uani 1.00 1 d .
C(9) C 0.06041(13) 0.47020(17) 0.1320(2) 0.0327(10) Uani 1.00 1 d .
C(10) C 0.02770(13) 0.50703(17) 0.1919(2) 0.0281(10) Uani 1.00 1 d .
C(11) C 0.02744(14) 0.57078(18) 0.1910(2) 0.0330(10) Uani 1.00 1 d .
C(12) C 0.0000 0.6048(2) 0.2500 0.0277(14) Uani 1.00 2 d S
C(13) C 0.000000(10) 0.6736(2) 0.250000(10) 0.0459(18) Uani 1.00 2 d S
C(14) C 0.15108(14) 0.08362(19) 0.3312(2) 0.0387(11) Uani 1.00 1 d .
C(15) C 0.13483(15) 0.02902(19) 0.2571(2) 0.0478(13) Uani 1.00 1 d .
C(16) C 0.19994(15) 0.0612(2) 0.4154(3) 0.0625(15) Uani 1.00 1 d .
C(17) C 0.17177(15) 0.1370(2) 0.2741(3) 0.0543(14) Uani 1.00 1 d .
C(18) C 0.11224(16) 0.1546(2) 0.4972(2) 0.0420(11) Uani 1.00 1 d .
C(19) C 0.06104(16) 0.1852(2) 0.5203(2) 0.0549(14) Uani 1.00 1 d .
C(20) C 0.13973(17) 0.1153(2) 0.5897(2) 0.0597(14) Uani 1.00 1 d .
C(21) C 0.15125(17) 0.2060(2) 0.4807(3) 0.0593(15) Uani 1.00 1 d .
C(22) C 0.06211(14) 0.03520(17) 0.4196(2) 0.0358(10) Uani 1.00 1 d .
C(23) C 0.02846(14) -0.00185(18) 0.3318(2) 0.0302(10) Uani 1.00 1 d .
C(24) C 0.02766(14) -0.06583(18) 0.3333(2) 0.0340(11) Uani 1.00 1 d .
C(25) C 0.0000 -0.0993(2) 0.2500 0.0310(15) Uani 1.00 2 d S
C(26) C 0.000000(10) -0.1682(2) 0.250000(10) 0.0473(19) Uani 1.00 2 d S
C(27) C 0.1956(4) 0.1063(4) 0.9922(7) 0.181(5) Uani 1.00 1 d .
C(28) C 0.1686(4) 0.1525(4) 0.9343(9) 0.192(6) Uani 1.00 1 d .
C(29) C 0.1989(2) 0.1921(3) 0.8854(4) 0.106(2) Uani 1.00 1 d .
C(30) C 0.1671(2) 0.2452(4) 0.8260(5) 0.119(2) Uani 1.00 1 d .
C(31) C 0.1970(2) 0.2881(4) 0.7747(5) 0.130(3) Uani 1.00 1 d .
C(32) C 0.1669(2) 0.3454(3) 0.7146(4) 0.155(2) Uani 1.00 1 d .
H(1) H 0.0532 0.2793 0.0580 0.060 Uiso 1.00 1 c R
H(2) H 0.0622 0.3140 -0.0366 0.061 Uiso 1.00 1 c R
H(3) H 0.0262 0.3437 0.0299 0.061 Uiso 1.00 1 c R
H(4) H 0.1858 0.3129 0.1606 0.061 Uiso 1.00 1 c R
H(5) H 0.1455 0.2636 0.1011 0.061 Uiso 1.00 1 c R
H(6) H 0.1391 0.2859 0.2060 0.061 Uiso 1.00 1 c R
H(7) H 0.1081 0.4027 -0.0315 0.076 Uiso 1.00 1 c R
H(8) H 0.1624 0.3644 0.0017 0.076 Uiso 1.00 1 c R
H(9) H 0.1541 0.4236 0.0609 0.076 Uiso 1.00 1 c R
H(10) H 0.1397 0.5133 0.3241 0.052 Uiso 1.00 1 c R
H(11) H 0.1584 0.4746 0.4223 0.052 Uiso 1.00 1 c R
H(12) H 0.0975 0.4708 0.3592 0.052 Uiso 1.00 1 c R
H(13) H 0.1564 0.3693 0.4227 0.057 Uiso 1.00 1 c R
H(14) H 0.2123 0.3700 0.3904 0.057 Uiso 1.00 1 c R
H(15) H 0.1636 0.3293 0.3322 0.057 Uiso 1.00 1 c R
H(16) H 0.2226 0.4118 0.2410 0.071 Uiso 1.00 1 c R
H(17) H 0.2201 0.4750 0.2941 0.071 Uiso 1.00 1 c R
H(18) H 0.1843 0.4641 0.1855 0.071 Uiso 1.00 1 c R
H(19) H 0.0911 0.4942 0.1235 0.040 Uiso 1.00 1 c R
H(20) H 0.0371 0.4609 0.0676 0.040 Uiso 1.00 1 c R
H(21) H 0.0469 0.5920 0.1489 0.038 Uiso 1.00 1 c R
H(22) H 0.0306 0.6883 0.3005 0.056 Uiso 0.50 1 c R
H(23) H -0.0336 0.6883 0.2637 0.056 Uiso 0.50 1 c R
H(24) H 0.0030 0.6883 0.1858 0.056 Uiso 0.50 1 c R
H(25) H 0.1403 -0.0089 0.2934 0.060 Uiso 1.00 1 c R
H(26) H 0.1574 0.0296 0.2096 0.060 Uiso 1.00 1 c R
H(27) H 0.0969 0.0327 0.2224 0.060 Uiso 1.00 1 c R
H(28) H 0.2232 0.0953 0.4411 0.073 Uiso 1.00 1 c R
H(29) H 0.2207 0.0310 0.3893 0.072 Uiso 1.00 1 c R
H(30) H 0.1860 0.0434 0.4682 0.072 Uiso 1.00 1 c R
H(31) H 0.1539 0.1345 0.2044 0.065 Uiso 1.00 1 c R
H(32) H 0.2109 0.1345 0.2823 0.065 Uiso 1.00 1 c R
H(33) H 0.1626 0.1752 0.3007 0.066 Uiso 1.00 1 c R
H(34) H 0.0559 0.2248 0.4891 0.064 Uiso 1.00 1 c R
H(35) H 0.0661 0.1897 0.5913 0.064 Uiso 1.00 1 c R
H(36) H 0.0293 0.1602 0.4945 0.065 Uiso 1.00 1 c R
H(37) H 0.1121 0.1021 0.6230 0.068 Uiso 1.00 1 c R
H(38) H 0.1669 0.1393 0.6349 0.068 Uiso 1.00 1 c R
H(39) H 0.1570 0.0802 0.5683 0.068 Uiso 1.00 1 c R
H(40) H 0.1883 0.1907 0.4962 0.069 Uiso 1.00 1 c R
H(41) H 0.1488 0.2401 0.5233 0.069 Uiso 1.00 1 c R
H(42) H 0.1412 0.2189 0.4121 0.069 Uiso 1.00 1 c R
H(43) H 0.0930 0.0111 0.4535 0.042 Uiso 1.00 1 c R
H(44) H 0.0394 0.0445 0.4649 0.042 Uiso 1.00 1 c R
H(45) H 0.0466 -0.0871 0.3926 0.042 Uiso 1.00 1 c R
H(46) H 0.0307 -0.1829 0.2260 0.058 Uiso 0.50 1 c R
H(47) H -0.0336 -0.1829 0.2072 0.058 Uiso 0.50 1 c R
H(48) H 0.0029 -0.1829 0.3168 0.058 Uiso 0.50 1 c R
H(49) H 0.1971 0.0702 0.9531 0.236 Uiso 1.00 1 c R
H(50) H 0.1770 0.0970 1.0439 0.236 Uiso 1.00 1 c R
H(51) H 0.2323 0.1200 1.0219 0.236 Uiso 1.00 1 c R
H(52) H 0.1417 0.1333 0.8818 0.256 Uiso 1.00 1 c R
H(53) H 0.1504 0.1775 0.9739 0.256 Uiso 1.00 1 c R
H(54) H 0.2278 0.2092 0.9369 0.134 Uiso 1.00 1 c R
H(55) H 0.2146 0.1683 0.8407 0.134 Uiso 1.00 1 c R
H(56) H 0.1380 0.2274 0.7757 0.142 Uiso 1.00 1 c R
H(57) H 0.1517 0.2687 0.8717 0.142 Uiso 1.00 1 c R
H(58) H 0.2271 0.3035 0.8258 0.154 Uiso 1.00 1 c R
H(59) H 0.2111 0.2639 0.7282 0.154 Uiso 1.00 1 c R
H(60) H 0.1520 0.3343 0.6460 0.168 Uiso 1.00 1 c R
H(61) H 0.1938 0.3772 0.7178 0.168 Uiso 1.00 1 c R
H(62) H 0.1379 0.3599 0.7434 0.168 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.683 0.686
;
International Tables for Crystallography
(1992, 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P(1) Mo(1) P(1) 156.12(4) yes . 2_555
P(1) Mo(1) N(1) 78.06(2) yes . .
P(1) Mo(1) N(2) 88.88(8) yes . .
P(1) Mo(1) N(2) 91.26(8) yes . 2_555
P(1) Mo(1) N(4) 101.94(2) yes . .
P(1) Mo(1) N(1) 78.06(2) yes 2_555 .
P(1) Mo(1) N(2) 91.26(8) yes 2_555 .
P(1) Mo(1) N(2) 88.88(8) yes 2_555 2_555
P(1) Mo(1) N(4) 101.94(2) yes 2_555 .
N(1) Mo(1) N(2) 90.35(8) yes . .
N(1) Mo(1) N(2) 90.35(8) yes . 2_555
N(1) Mo(1) N(4) 180.0000 yes . .
N(2) Mo(1) N(2) 179.30(12) yes . 2_555
N(2) Mo(1) N(4) 89.65(8) yes . .
N(2) Mo(1) N(4) 89.65(8) yes 2_555 .
P(2) Mo(2) P(2) 156.12(4) yes . 2_555
P(2) Mo(2) N(5) 101.94(2) yes . .
P(2) Mo(2) N(6) 78.06(2) yes . .
P(2) Mo(2) N(7) 91.44(7) yes . .
P(2) Mo(2) N(7) 88.61(7) yes . 2_555
P(2) Mo(2) N(5) 101.94(2) yes 2_555 .
P(2) Mo(2) N(6) 78.06(2) yes 2_555 .
P(2) Mo(2) N(7) 88.61(7) yes 2_555 .
P(2) Mo(2) N(7) 91.44(7) yes 2_555 2_555
N(5) Mo(2) N(6) 180.0000 yes . .
N(5) Mo(2) N(7) 89.88(9) yes . .
N(5) Mo(2) N(7) 89.88(9) yes . 2_555
N(6) Mo(2) N(7) 90.12(9) yes . .
N(6) Mo(2) N(7) 90.12(9) yes . 2_555
N(7) Mo(2) N(7) 179.77(13) yes . 2_555
Mo(1) P(1) C(1) 122.53(12) yes . .
Mo(1) P(1) C(5) 120.23(13) yes . .
Mo(1) P(1) C(9) 95.31(11) yes . .
C(1) P(1) C(5) 107.48(16) yes . .
C(1) P(1) C(9) 103.55(16) yes . .
C(5) P(1) C(9) 103.17(16) yes . .
Mo(2) P(2) C(14) 119.99(11) yes . .
Mo(2) P(2) C(18) 122.99(12) yes . .
Mo(2) P(2) C(22) 95.50(10) yes . .
C(14) P(2) C(18) 107.51(16) yes . .
C(14) P(2) C(22) 103.12(17) yes . .
C(18) P(2) C(22) 102.95(17) yes . .
Mo(1) N(1) C(10) 121.7(2) yes . .
Mo(1) N(1) C(10) 121.7(2) yes . 2_555
C(10) N(1) C(10) 116.7(3) yes . 2_555
Mo(1) N(2) N(3) 178.6(2) yes . .
Mo(1) N(4) N(5) 180.0000 yes . .
Mo(2) N(5) N(4) 180.0000 yes . .
Mo(2) N(6) C(23) 121.7(2) yes . .
Mo(2) N(6) C(23) 121.7(2) yes . 2_555
C(23) N(6) C(23) 116.6(3) yes . 2_555
Mo(2) N(7) N(8) 179.1(3) yes . .
P(1) C(1) C(2) 107.5(2) yes . .
P(1) C(1) C(3) 109.7(2) yes . .
P(1) C(1) C(4) 114.9(2) yes . .
C(2) C(1) C(3) 106.4(3) yes . .
C(2) C(1) C(4) 107.2(2) yes . .
C(3) C(1) C(4) 110.7(3) yes . .
P(1) C(5) C(6) 107.7(2) yes . .
P(1) C(5) C(7) 110.0(2) yes . .
P(1) C(5) C(8) 114.8(2) yes . .
C(6) C(5) C(7) 108.5(3) yes . .
C(6) C(5) C(8) 106.6(3) yes . .
C(7) C(5) C(8) 108.9(3) yes . .
P(1) C(9) C(10) 111.3(2) yes . .
N(1) C(10) C(9) 116.4(3) yes . .
N(1) C(10) C(11) 121.9(3) yes . .
C(9) C(10) C(11) 121.7(3) yes . .
C(10) C(11) C(12) 121.9(3) yes . .
C(11) C(12) C(11) 115.7(4) yes . 2_555
C(11) C(12) C(13) 122.1(2) yes . .
C(11) C(12) C(13) 122.1(2) yes 2_555 .
P(2) C(14) C(15) 108.5(2) yes . .
P(2) C(14) C(16) 115.0(2) yes . .
P(2) C(14) C(17) 110.3(2) yes . .
C(15) C(14) C(16) 106.5(3) yes . .
C(15) C(14) C(17) 107.9(3) yes . .
C(16) C(14) C(17) 108.4(2) yes . .
P(2) C(18) C(19) 106.9(2) yes . .
P(2) C(18) C(20) 114.6(2) yes . .
P(2) C(18) C(21) 109.6(2) yes . .
C(19) C(18) C(20) 107.3(3) yes . .
C(19) C(18) C(21) 107.6(3) yes . .
C(20) C(18) C(21) 110.5(3) yes . .
P(2) C(22) C(23) 111.0(2) yes . .
N(6) C(23) C(22) 116.3(3) yes . .
N(6) C(23) C(24) 122.1(3) yes . .
C(22) C(23) C(24) 121.6(2) yes . .
C(23) C(24) C(25) 121.1(3) yes . .
C(24) C(25) C(24) 117.0(4) yes . 2_555
C(24) C(25) C(26) 121.5(2) yes . .
C(24) C(25) C(26) 121.5(2) yes 2_555 .
C(27) C(28) C(29) 118.8(9) yes . .
C(28) C(29) C(30) 116.5(6) yes . .
C(29) C(30) C(31) 118.5(5) yes . .
C(30) C(31) C(32) 121.1(5) yes . .
C(1) C(2) H(1) 109.4 no . .
C(1) C(2) H(2) 109.9 no . .
C(1) C(2) H(3) 109.1 no . .
H(1) C(2) H(2) 109.5 no . .
H(1) C(2) H(3) 109.5 no . .
H(2) C(2) H(3) 109.5 no . .
C(1) C(3) H(4) 109.2 no . .
C(1) C(3) H(5) 110.4 no . .
C(1) C(3) H(6) 108.9 no . .
H(4) C(3) H(5) 109.5 no . .
H(4) C(3) H(6) 109.5 no . .
H(5) C(3) H(6) 109.5 no . .
C(1) C(4) H(7) 109.9 no . .
C(1) C(4) H(8) 109.8 no . .
C(1) C(4) H(9) 108.7 no . .
H(7) C(4) H(8) 109.5 no . .
H(7) C(4) H(9) 109.5 no . .
H(8) C(4) H(9) 109.5 no . .
C(5) C(6) H(10) 109.4 no . .
C(5) C(6) H(11) 109.4 no . .
C(5) C(6) H(12) 109.6 no . .
H(10) C(6) H(11) 109.5 no . .
H(10) C(6) H(12) 109.5 no . .
H(11) C(6) H(12) 109.5 no . .
C(5) C(7) H(13) 109.1 no . .
C(5) C(7) H(14) 110.2 no . .
C(5) C(7) H(15) 109.1 no . .
H(13) C(7) H(14) 109.5 no . .
H(13) C(7) H(15) 109.5 no . .
H(14) C(7) H(15) 109.5 no . .
C(5) C(8) H(16) 109.8 no . .
C(5) C(8) H(17) 108.8 no . .
C(5) C(8) H(18) 109.8 no . .
H(16) C(8) H(17) 109.5 no . .
H(16) C(8) H(18) 109.5 no . .
H(17) C(8) H(18) 109.5 no . .
P(1) C(9) H(19) 109.2 no . .
P(1) C(9) H(20) 108.9 no . .
C(10) C(9) H(19) 109.1 no . .
C(10) C(9) H(20) 108.8 no . .
H(19) C(9) H(20) 109.5 no . .
C(10) C(11) H(21) 119.0 no . .
C(12) C(11) H(21) 119.0 no . .
C(12) C(13) H(22) 109.5 no . .
C(12) C(13) H(22) 109.5 no . 2_555
C(12) C(13) H(23) 109.5 no . .
C(12) C(13) H(23) 109.5 no . 2_555
C(12) C(13) H(24) 109.5 no . .
C(12) C(13) H(24) 109.5 no . 2_555
H(22) C(13) H(22) 141.1 no . 2_555
H(22) C(13) H(23) 109.5 no . .
H(22) C(13) H(23) 56.2 no . 2_555
H(22) C(13) H(24) 109.5 no . .
H(22) C(13) H(24) 56.3 no . 2_555
H(22) C(13) H(23) 56.2 no 2_555 .
H(22) C(13) H(23) 109.5 no 2_555 2_555
H(22) C(13) H(24) 56.3 no 2_555 .
H(22) C(13) H(24) 109.5 no 2_555 2_555
H(23) C(13) H(23) 141.1 no . 2_555
H(23) C(13) H(24) 109.5 no . .
H(23) C(13) H(24) 56.2 no . 2_555
H(23) C(13) H(24) 56.2 no 2_555 .
H(23) C(13) H(24) 109.5 no 2_555 2_555
H(24) C(13) H(24) 141.1 no . 2_555
C(14) C(15) H(25) 109.6 no . .
C(14) C(15) H(26) 109.3 no . .
C(14) C(15) H(27) 109.5 no . .
H(25) C(15) H(26) 109.5 no . .
H(25) C(15) H(27) 109.5 no . .
H(26) C(15) H(27) 109.5 no . .
C(14) C(16) H(28) 109.4 no . .
C(14) C(16) H(29) 109.8 no . .
C(14) C(16) H(30) 109.2 no . .
H(28) C(16) H(29) 109.5 no . .
H(28) C(16) H(30) 109.5 no . .
H(29) C(16) H(30) 109.5 no . .
C(14) C(17) H(31) 109.3 no . .
C(14) C(17) H(32) 110.5 no . .
C(14) C(17) H(33) 108.6 no . .
H(31) C(17) H(32) 109.5 no . .
H(31) C(17) H(33) 109.5 no . .
H(32) C(17) H(33) 109.5 no . .
C(18) C(19) H(34) 109.1 no . .
C(18) C(19) H(35) 109.8 no . .
C(18) C(19) H(36) 109.5 no . .
H(34) C(19) H(35) 109.5 no . .
H(34) C(19) H(36) 109.5 no . .
H(35) C(19) H(36) 109.5 no . .
C(18) C(20) H(37) 109.2 no . .
C(18) C(20) H(38) 109.8 no . .
C(18) C(20) H(39) 109.5 no . .
H(37) C(20) H(38) 109.5 no . .
H(37) C(20) H(39) 109.5 no . .
H(38) C(20) H(39) 109.5 no . .
C(18) C(21) H(40) 109.1 no . .
C(18) C(21) H(41) 109.9 no . .
C(18) C(21) H(42) 109.4 no . .
H(40) C(21) H(41) 109.5 no . .
H(40) C(21) H(42) 109.5 no . .
H(41) C(21) H(42) 109.5 no . .
P(2) C(22) H(43) 109.5 no . .
P(2) C(22) H(44) 109.1 no . .
C(23) C(22) H(43) 108.8 no . .
C(23) C(22) H(44) 109.0 no . .
H(43) C(22) H(44) 109.5 no . .
C(23) C(24) H(45) 119.3 no . .
C(25) C(24) H(45) 119.6 no . .
C(25) C(26) H(46) 109.5 no . .
C(25) C(26) H(46) 109.5 no . 2_555
C(25) C(26) H(47) 109.5 no . .
C(25) C(26) H(47) 109.5 no . 2_555
C(25) C(26) H(48) 109.5 no . .
C(25) C(26) H(48) 109.5 no . 2_555
H(46) C(26) H(46) 141.1 no . 2_555
H(46) C(26) H(47) 109.5 no . .
H(46) C(26) H(47) 56.3 no . 2_555
H(46) C(26) H(48) 109.5 no . .
H(46) C(26) H(48) 56.3 no . 2_555
H(46) C(26) H(47) 56.3 no 2_555 .
H(46) C(26) H(47) 109.5 no 2_555 2_555
H(46) C(26) H(48) 56.3 no 2_555 .
H(46) C(26) H(48) 109.5 no 2_555 2_555
H(47) C(26) H(47) 141.1 no . 2_555
H(47) C(26) H(48) 109.5 no . .
H(47) C(26) H(48) 56.2 no . 2_555
H(47) C(26) H(48) 56.2 no 2_555 .
H(47) C(26) H(48) 109.5 no 2_555 2_555
H(48) C(26) H(48) 141.1 no . 2_555
C(28) C(27) H(49) 111.1 no . .
C(28) C(27) H(50) 109.3 no . .
C(28) C(27) H(51) 108.0 no . .
H(49) C(27) H(50) 109.5 no . .
H(49) C(27) H(51) 109.5 no . .
H(50) C(27) H(51) 109.5 no . .
C(27) C(28) H(52) 106.2 no . .
C(27) C(28) H(53) 108.9 no . .
C(29) C(28) H(52) 105.6 no . .
C(29) C(28) H(53) 107.6 no . .
H(52) C(28) H(53) 109.5 no . .
C(28) C(29) H(54) 106.3 no . .
C(28) C(29) H(55) 108.6 no . .
C(30) C(29) H(54) 107.8 no . .
C(30) C(29) H(55) 108.0 no . .
H(54) C(29) H(55) 109.5 no . .
C(29) C(30) H(56) 106.9 no . .
C(29) C(30) H(57) 107.1 no . .
C(31) C(30) H(56) 107.2 no . .
C(31) C(30) H(57) 107.6 no . .
H(56) C(30) H(57) 109.5 no . .
C(30) C(31) H(58) 105.6 no . .
C(30) C(31) H(59) 106.0 no . .
C(32) C(31) H(58) 107.5 no . .
C(32) C(31) H(59) 106.9 no . .
H(58) C(31) H(59) 109.4 no . .
C(31) C(32) H(60) 109.8 no . .
C(31) C(32) H(61) 107.7 no . .
C(31) C(32) H(62) 110.9 no . .
H(60) C(32) H(61) 109.5 no . .
H(60) C(32) H(62) 109.5 no . .
H(61) C(32) H(62) 109.5 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Mo(1) P(1) 2.4665(10) yes .
Mo(1) P(1) 2.4665(10) yes 2_555
Mo(1) N(1) 2.181(4) yes .
Mo(1) N(2) 2.010(2) yes .
Mo(1) N(2) 2.010(2) yes 2_555
Mo(1) N(4) 2.022(4) yes .
Mo(2) P(2) 2.4677(8) yes .
Mo(2) P(2) 2.4677(8) yes 2_555
Mo(2) N(5) 2.028(4) yes .
Mo(2) N(6) 2.177(4) yes .
Mo(2) N(7) 2.009(3) yes .
Mo(2) N(7) 2.009(3) yes 2_555
P(1) C(1) 1.897(4) yes .
P(1) C(5) 1.906(3) yes .
P(1) C(9) 1.861(3) yes .
P(2) C(14) 1.899(4) yes .
P(2) C(18) 1.908(3) yes .
P(2) C(22) 1.860(3) yes .
N(1) C(10) 1.369(4) yes .
N(1) C(10) 1.369(4) yes 2_555
N(2) N(3) 1.105(3) yes .
N(4) N(5) 1.143(6) yes .
N(6) C(23) 1.374(3) yes .
N(6) C(23) 1.374(3) yes 2_555
N(7) N(8) 1.128(4) yes .
C(1) C(2) 1.532(4) yes .
C(1) C(3) 1.535(5) yes .
C(1) C(4) 1.539(6) yes .
C(5) C(6) 1.542(5) yes .
C(5) C(7) 1.541(5) yes .
C(5) C(8) 1.547(5) yes .
C(9) C(10) 1.507(5) yes .
C(10) C(11) 1.377(5) yes .
C(11) C(12) 1.381(4) yes .
C(12) C(13) 1.487(7) yes .
C(14) C(15) 1.542(5) yes .
C(14) C(16) 1.536(4) yes .
C(14) C(17) 1.544(6) yes .
C(18) C(19) 1.528(6) yes .
C(18) C(20) 1.538(5) yes .
C(18) C(21) 1.522(6) yes .
C(22) C(23) 1.514(4) yes .
C(23) C(24) 1.382(5) yes .
C(24) C(25) 1.383(4) yes .
C(25) C(26) 1.489(7) yes .
C(27) C(28) 1.348(13) yes .
C(28) C(29) 1.405(14) yes .
C(29) C(30) 1.512(10) yes .
C(30) C(31) 1.465(11) yes .
C(31) C(32) 1.571(10) yes .
C(2) H(1) 0.950 no .
C(2) H(2) 0.950 no .
C(2) H(3) 0.950 no .
C(3) H(4) 0.950 no .
C(3) H(5) 0.950 no .
C(3) H(6) 0.950 no .
C(4) H(7) 0.950 no .
C(4) H(8) 0.950 no .
C(4) H(9) 0.950 no .
C(6) H(10) 0.950 no .
C(6) H(11) 0.950 no .
C(6) H(12) 0.950 no .
C(7) H(13) 0.950 no .
C(7) H(14) 0.950 no .
C(7) H(15) 0.950 no .
C(8) H(16) 0.950 no .
C(8) H(17) 0.950 no .
C(8) H(18) 0.950 no .
C(9) H(19) 0.950 no .
C(9) H(20) 0.950 no .
C(11) H(21) 0.950 no .
C(13) H(22) 0.950 no .
C(13) H(22) 0.950 no 2_555
C(13) H(23) 0.950 no .
C(13) H(23) 0.950 no 2_555
C(13) H(24) 0.950 no .
C(13) H(24) 0.950 no 2_555
C(15) H(25) 0.950 no .
C(15) H(26) 0.950 no .
C(15) H(27) 0.950 no .
C(16) H(28) 0.950 no .
C(16) H(29) 0.950 no .
C(16) H(30) 0.950 no .
C(17) H(31) 0.950 no .
C(17) H(32) 0.950 no .
C(17) H(33) 0.950 no .
C(19) H(34) 0.950 no .
C(19) H(35) 0.950 no .
C(19) H(36) 0.950 no .
C(20) H(37) 0.950 no .
C(20) H(38) 0.950 no .
C(20) H(39) 0.950 no .
C(21) H(40) 0.950 no .
C(21) H(41) 0.950 no .
C(21) H(42) 0.950 no .
C(22) H(43) 0.950 no .
C(22) H(44) 0.950 no .
C(24) H(45) 0.950 no .
C(26) H(46) 0.950 no .
C(26) H(46) 0.950 no 2_555
C(26) H(47) 0.950 no .
C(26) H(47) 0.950 no 2_555
C(26) H(48) 0.950 no .
C(26) H(48) 0.950 no 2_555
C(27) H(49) 0.950 no .
C(27) H(50) 0.950 no .
C(27) H(51) 0.950 no .
C(28) H(52) 0.950 no .
C(28) H(53) 0.950 no .
C(29) H(54) 0.950 no .
C(29) H(55) 0.950 no .
C(30) H(56) 0.950 no .
C(30) H(57) 0.950 no .
C(31) H(58) 0.950 no .
C(31) H(59) 0.950 no .
C(32) H(60) 0.950 no .
C(32) H(61) 0.950 no .
C(32) H(62) 0.950 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
N(3) C(11) 3.500(5) 3_565
N(8) C(24) 3.491(4) 4_554
C(11) N(3) 3.500(5) 3_565
C(13) C(26) 3.416(7) 1_565
C(24) N(8) 3.491(4) 4_555
C(26) C(13) 3.416(7) 1_545
N(2) H(21) 3.497 3_565
N(3) H(19) 3.498 3_565
N(3) H(21) 2.616 3_565
N(3) H(60) 2.885 2_555
N(7) H(45) 3.517 4_554
N(8) H(45) 2.597 4_554
N(8) H(50) 3.073 1_554
N(8) H(53) 3.013 1_554
C(2) H(22) 3.047 4_564
C(2) H(24) 2.978 3_565
C(3) H(53) 3.505 1_554
C(3) H(54) 3.505 7_556
C(3) H(55) 3.425 7_556
C(4) H(10) 3.474 4_564
C(4) H(11) 3.365 4_564
C(4) H(51) 3.476 7_556
C(4) H(57) 3.410 1_554
C(6) H(7) 3.203 4_565
C(6) H(9) 3.491 4_565
C(7) H(28) 3.302 7_556
C(8) H(29) 3.565 6_555
C(9) H(20) 3.510 3_565
C(10) H(20) 3.586 3_565
C(11) H(3) 3.513 3_565
C(11) H(7) 3.588 3_565
C(11) H(20) 3.573 3_565
C(11) H(62) 3.052 4_564
C(12) H(2) 3.432 3_565
C(12) H(2) 3.432 4_565
C(12) H(7) 3.504 3_565
C(12) H(7) 3.504 4_565
C(12) H(62) 3.523 3_566
C(12) H(62) 3.523 4_564
C(13) H(2) 2.962 3_565
C(13) H(2) 2.962 4_565
C(13) H(46) 3.226 1_565
C(13) H(46) 3.226 2_565
C(13) H(47) 3.226 1_565
C(13) H(47) 3.226 2_565
C(13) H(48) 3.226 1_565
C(13) H(48) 3.226 2_565
C(13) H(62) 3.515 3_566
C(13) H(62) 3.515 4_564
C(15) H(37) 3.344 4_554
C(15) H(49) 3.485 4_554
C(16) H(14) 3.347 7_556
C(16) H(49) 2.886 4_554
C(17) H(50) 3.285 1_554
C(17) H(58) 3.378 7_556
C(17) H(61) 3.322 7_556
C(19) H(46) 3.070 4_555
C(19) H(48) 3.018 3_556
C(20) H(26) 3.510 4_555
C(20) H(56) 3.513 .
C(21) H(59) 3.572 .
C(21) H(60) 3.568 .
C(24) H(44) 3.563 3_556
C(24) H(52) 3.108 4_554
C(25) H(35) 3.586 3_556
C(25) H(35) 3.586 4_554
C(26) H(22) 3.226 1_545
C(26) H(22) 3.226 2_545
C(26) H(23) 3.226 1_545
C(26) H(23) 3.226 2_545
C(26) H(24) 3.226 1_545
C(26) H(24) 3.226 2_545
C(26) H(35) 3.043 3_556
C(26) H(35) 3.043 4_554
C(26) H(56) 3.589 3_556
C(26) H(56) 3.589 4_554
C(27) H(8) 3.557 7_556
C(27) H(25) 3.446 4_555
C(27) H(29) 3.401 4_555
C(27) H(30) 3.251 4_555
C(27) H(31) 3.348 1_556
C(27) H(43) 3.539 4_555
C(27) H(58) 3.371 7_557
C(28) H(5) 3.446 1_556
C(28) H(45) 3.263 4_555
C(28) H(47) 3.504 3_556
C(29) H(4) 3.068 7_556
C(29) H(38) 3.507 .
C(29) H(54) 3.407 7_557
C(30) H(8) 3.537 1_556
C(30) H(23) 3.548 3_566
C(30) H(38) 3.465 .
C(30) H(46) 3.593 4_555
C(30) H(47) 3.501 3_556
C(31) H(4) 3.570 7_556
C(31) H(32) 3.074 7_556
C(31) H(41) 3.506 .
C(31) H(51) 3.519 7_557
C(32) H(10) 3.531 4_565
C(32) H(21) 3.196 4_565
C(32) H(23) 3.463 3_566
C(32) H(32) 3.050 7_556
C(32) H(41) 3.407 .
H(1) H(22) 3.488 4_564
H(1) H(24) 3.355 3_565
H(2) C(12) 3.432 3_565
H(2) C(13) 2.962 3_565
H(2) H(21) 3.436 3_565
H(2) H(22) 2.171 4_564
H(2) H(23) 3.006 3_565
H(2) H(23) 3.158 4_564
H(2) H(24) 2.276 3_565
H(2) H(48) 3.574 4_554
H(2) H(57) 2.960 1_554
H(3) C(11) 3.513 3_565
H(3) H(21) 3.008 3_565
H(3) H(22) 3.226 4_564
H(3) H(24) 2.936 3_565
H(4) C(29) 3.068 7_556
H(4) C(31) 3.570 7_556
H(4) H(54) 2.815 7_556
H(4) H(55) 2.504 7_556
H(4) H(58) 3.288 7_556
H(4) H(59) 3.119 7_556
H(5) C(28) 3.446 1_554
H(5) H(53) 2.564 1_554
H(5) H(54) 3.565 1_554
H(5) H(54) 3.354 7_556
H(5) H(57) 3.168 1_554
H(5) H(58) 3.401 7_556
H(7) C(6) 3.203 4_564
H(7) C(11) 3.588 3_565
H(7) C(12) 3.504 3_565
H(7) H(10) 2.917 4_564
H(7) H(11) 3.057 4_564
H(7) H(12) 3.095 4_564
H(7) H(22) 3.270 4_564
H(7) H(57) 3.458 1_554
H(7) H(62) 3.447 1_554
H(8) C(27) 3.557 7_556
H(8) C(30) 3.537 1_554
H(8) H(10) 3.535 4_564
H(8) H(51) 2.725 7_556
H(8) H(54) 3.091 7_556
H(8) H(55) 3.359 7_556
H(8) H(57) 2.695 1_554
H(8) H(58) 3.445 1_554
H(8) H(62) 3.428 1_554
H(9) C(6) 3.491 4_564
H(9) H(10) 3.442 4_564
H(9) H(11) 2.917 4_564
H(9) H(12) 3.592 4_564
H(9) H(51) 3.406 7_556
H(10) C(4) 3.474 4_565
H(10) C(32) 3.531 4_564
H(10) H(7) 2.917 4_565
H(10) H(8) 3.535 4_565
H(10) H(9) 3.442 4_565
H(10) H(61) 3.226 4_564
H(10) H(62) 2.948 4_564
H(11) C(4) 3.365 4_565
H(11) H(7) 3.057 4_565
H(11) H(9) 2.917 4_565
H(11) H(19) 3.594 4_565
H(11) H(28) 3.429 7_556
H(11) H(29) 3.453 7_556
H(12) H(7) 3.095 4_565
H(12) H(9) 3.592 4_565
H(13) H(28) 3.209 7_556
H(13) H(60) 3.162 .
H(14) C(16) 3.347 7_556
H(14) H(28) 2.577 7_556
H(14) H(30) 3.355 7_556
H(14) H(38) 3.100 7_556
H(14) H(39) 3.332 7_556
H(14) H(40) 2.892 7_556
H(16) H(29) 3.597 6_555
H(16) H(38) 3.063 7_556
H(16) H(39) 3.465 7_556
H(16) H(55) 2.734 7_556
H(17) H(26) 3.270 6_555
H(17) H(29) 3.406 6_555
H(17) H(30) 3.533 7_556
H(17) H(39) 3.392 7_556
H(17) H(61) 3.373 4_564
H(18) H(29) 3.132 6_555
H(18) H(61) 3.456 4_564
H(19) N(3) 3.498 3_565
H(19) H(11) 3.594 4_564
H(20) C(9) 3.510 3_565
H(20) C(10) 3.586 3_565
H(20) C(11) 3.573 3_565
H(20) H(20) 2.830 3_565
H(20) H(21) 3.379 3_565
H(21) N(2) 3.497 3_565
H(21) N(3) 2.616 3_565
H(21) C(32) 3.196 4_564
H(21) H(2) 3.436 3_565
H(21) H(3) 3.008 3_565
H(21) H(20) 3.379 3_565
H(21) H(60) 3.061 4_564
H(21) H(61) 3.599 4_564
H(21) H(62) 2.539 4_564
H(22) C(2) 3.047 4_565
H(22) C(26) 3.226 1_565
H(22) H(1) 3.488 4_565
H(22) H(2) 2.171 4_565
H(22) H(3) 3.226 4_565
H(22) H(7) 3.270 4_565
H(22) H(46) 2.962 1_565
H(22) H(46) 3.150 2_565
H(22) H(47) 3.306 1_565
H(22) H(47) 2.786 2_565
H(22) H(48) 2.887 1_565
H(22) H(48) 3.219 2_565
H(22) H(56) 3.307 4_564
H(22) H(57) 3.070 4_564
H(22) H(62) 3.121 4_564
H(23) C(26) 3.226 1_565
H(23) C(30) 3.548 3_566
H(23) C(32) 3.463 3_566
H(23) H(2) 3.006 3_565
H(23) H(2) 3.158 4_565
H(23) H(35) 3.500 3_566
H(23) H(46) 3.306 1_565
H(23) H(46) 2.786 2_565
H(23) H(47) 2.887 1_565
H(23) H(47) 3.219 2_565
H(23) H(48) 2.962 1_565
H(23) H(48) 3.150 2_565
H(23) H(56) 3.104 3_566
H(23) H(57) 3.204 3_566
H(23) H(60) 3.474 3_566
H(23) H(62) 2.766 3_566
H(24) C(2) 2.978 3_565
H(24) C(26) 3.226 1_565
H(24) H(1) 3.355 3_565
H(24) H(2) 2.276 3_565
H(24) H(3) 2.936 3_565
H(24) H(35) 3.465 4_564
H(24) H(46) 2.887 1_565
H(24) H(46) 3.219 2_565
H(24) H(47) 2.962 1_565
H(24) H(47) 3.150 2_565
H(24) H(48) 3.306 1_565
H(24) H(48) 2.786 2_565
H(24) H(62) 3.410 4_564
H(25) C(27) 3.446 4_554
H(25) H(37) 3.027 4_554
H(25) H(39) 3.542 4_554
H(25) H(49) 2.648 4_554
H(25) H(52) 2.941 4_554
H(26) C(20) 3.510 4_554
H(26) H(17) 3.270 6_545
H(26) H(37) 3.181 4_554
H(26) H(39) 3.053 4_554
H(26) H(43) 3.584 4_554
H(26) H(50) 2.823 1_554
H(27) H(37) 3.271 4_554
H(28) C(7) 3.302 7_556
H(28) H(11) 3.429 7_556
H(28) H(13) 3.209 7_556
H(28) H(14) 2.577 7_556
H(28) H(61) 3.375 7_556
H(29) C(8) 3.565 6_545
H(29) C(27) 3.401 4_554
H(29) H(11) 3.453 7_556
H(29) H(16) 3.597 6_545
H(29) H(17) 3.406 6_545
H(29) H(18) 3.132 6_545
H(29) H(49) 2.474 4_554
H(29) H(61) 3.466 7_556
H(30) C(27) 3.251 4_554
H(30) H(14) 3.355 7_556
H(30) H(17) 3.533 7_556
H(30) H(49) 2.481 4_554
H(30) H(50) 3.228 4_554
H(31) C(27) 3.348 1_554
H(31) H(50) 2.521 1_554
H(31) H(51) 3.513 1_554
H(31) H(53) 3.256 1_554
H(31) H(58) 3.352 7_556
H(32) C(31) 3.074 7_556
H(32) C(32) 3.050 7_556
H(32) H(50) 3.257 1_554
H(32) H(58) 2.722 7_556
H(32) H(59) 2.952 7_556
H(32) H(60) 3.374 7_556
H(32) H(61) 2.377 7_556
H(33) H(58) 3.590 7_556
H(33) H(59) 3.502 7_556
H(34) H(46) 3.547 4_555
H(34) H(48) 3.429 3_556
H(35) C(25) 3.586 3_556
H(35) C(26) 3.043 3_556
H(35) H(23) 3.500 3_566
H(35) H(24) 3.465 4_565
H(35) H(46) 2.220 4_555
H(35) H(47) 3.043 3_556
H(35) H(47) 3.236 4_555
H(35) H(48) 2.352 3_556
H(35) H(56) 2.833 .
H(36) H(45) 3.126 3_556
H(36) H(46) 3.184 4_555
H(36) H(48) 2.908 3_556
H(37) C(15) 3.344 4_555
H(37) H(25) 3.027 4_555
H(37) H(26) 3.181 4_555
H(37) H(27) 3.271 4_555
H(37) H(46) 3.230 4_555
H(37) H(48) 3.599 3_556
H(37) H(52) 3.492 .
H(37) H(56) 3.382 .
H(38) C(29) 3.507 .
H(38) C(30) 3.465 .
H(38) H(14) 3.100 7_556
H(38) H(16) 3.063 7_556
H(38) H(52) 3.565 .
H(38) H(55) 2.842 .
H(38) H(56) 2.910 .
H(38) H(59) 3.066 .
H(39) H(14) 3.332 7_556
H(39) H(16) 3.465 7_556
H(39) H(17) 3.392 7_556
H(39) H(25) 3.542 4_555
H(39) H(26) 3.053 4_555
H(40) H(14) 2.892 7_556
H(40) H(59) 3.458 .
H(41) C(31) 3.506 .
H(41) C(32) 3.407 .
H(41) H(56) 3.523 .
H(41) H(59) 2.897 .
H(41) H(60) 2.621 .
H(43) C(27) 3.539 4_554
H(43) H(26) 3.584 4_555
H(43) H(49) 3.120 4_554
H(43) H(50) 3.175 4_554
H(43) H(52) 3.563 4_554
H(44) C(24) 3.563 3_556
H(44) H(44) 3.051 3_556
H(44) H(45) 3.335 3_556
H(45) N(7) 3.517 4_555
H(45) N(8) 2.597 4_555
H(45) C(28) 3.263 4_554
H(45) H(36) 3.126 3_556
H(45) H(44) 3.335 3_556
H(45) H(50) 3.401 4_554
H(45) H(52) 2.595 4_554
H(45) H(53) 3.211 4_554
H(46) C(13) 3.226 1_545
H(46) C(19) 3.070 4_554
H(46) C(30) 3.593 4_554
H(46) H(22) 2.962 1_545
H(46) H(22) 3.150 2_545
H(46) H(23) 3.306 1_545
H(46) H(23) 2.786 2_545
H(46) H(24) 2.887 1_545
H(46) H(24) 3.219 2_545
H(46) H(34) 3.547 4_554
H(46) H(35) 2.220 4_554
H(46) H(36) 3.184 4_554
H(46) H(37) 3.230 4_554
H(46) H(52) 3.232 4_554
H(46) H(56) 2.757 4_554
H(47) C(13) 3.226 1_545
H(47) C(28) 3.504 3_556
H(47) C(30) 3.501 3_556
H(47) H(22) 3.306 1_545
H(47) H(22) 2.786 2_545
H(47) H(23) 2.887 1_545
H(47) H(23) 3.219 2_545
H(47) H(24) 2.962 1_545
H(47) H(24) 3.150 2_545
H(47) H(35) 3.043 3_556
H(47) H(35) 3.236 4_554
H(47) H(52) 2.872 3_556
H(47) H(53) 3.330 3_556
H(47) H(56) 2.822 3_556
H(47) H(57) 3.415 3_556
H(48) C(13) 3.226 1_545
H(48) C(19) 3.018 3_556
H(48) H(2) 3.574 4_555
H(48) H(22) 2.887 1_545
H(48) H(22) 3.219 2_545
H(48) H(23) 2.962 1_545
H(48) H(23) 3.150 2_545
H(48) H(24) 3.306 1_545
H(48) H(24) 2.786 2_545
H(48) H(34) 3.429 3_556
H(48) H(35) 2.352 3_556
H(48) H(36) 2.908 3_556
H(48) H(37) 3.599 3_556
H(48) H(52) 3.509 4_554
H(48) H(56) 3.552 3_556
H(49) C(15) 3.485 4_555
H(49) C(16) 2.886 4_555
H(49) H(25) 2.648 4_555
H(49) H(29) 2.474 4_555
H(49) H(30) 2.481 4_555
H(49) H(43) 3.120 4_555
H(50) N(8) 3.073 1_556
H(50) C(17) 3.285 1_556
H(50) H(26) 2.823 1_556
H(50) H(30) 3.228 4_555
H(50) H(31) 2.521 1_556
H(50) H(32) 3.257 1_556
H(50) H(43) 3.175 4_555
H(50) H(45) 3.401 4_555
H(50) H(58) 3.379 7_557
H(51) C(4) 3.476 7_556
H(51) C(31) 3.519 7_557
H(51) H(8) 2.725 7_556
H(51) H(9) 3.406 7_556
H(51) H(31) 3.513 1_556
H(51) H(58) 2.658 7_557
H(51) H(61) 3.586 7_557
H(52) C(24) 3.108 4_555
H(52) H(25) 2.941 4_555
H(52) H(37) 3.492 .
H(52) H(38) 3.565 .
H(52) H(43) 3.563 4_555
H(52) H(45) 2.595 4_555
H(52) H(46) 3.232 4_555
H(52) H(47) 2.872 3_556
H(52) H(48) 3.509 4_555
H(53) N(8) 3.013 1_556
H(53) C(3) 3.505 1_556
H(53) H(5) 2.564 1_556
H(53) H(31) 3.256 1_556
H(53) H(45) 3.211 4_555
H(53) H(47) 3.330 3_556
H(53) H(58) 3.590 7_557
H(54) C(3) 3.505 7_556
H(54) C(29) 3.407 7_557
H(54) H(4) 2.815 7_556
H(54) H(5) 3.565 1_556
H(54) H(5) 3.354 7_556
H(54) H(8) 3.091 7_556
H(54) H(54) 2.523 7_557
H(54) H(57) 3.499 7_557
H(54) H(58) 3.171 7_557
H(55) C(3) 3.425 7_556
H(55) H(4) 2.504 7_556
H(55) H(8) 3.359 7_556
H(55) H(16) 2.734 7_556
H(55) H(38) 2.842 .
H(56) C(20) 3.513 .
H(56) C(26) 3.589 3_556
H(56) H(22) 3.307 4_565
H(56) H(23) 3.104 3_566
H(56) H(35) 2.833 .
H(56) H(37) 3.382 .
H(56) H(38) 2.910 .
H(56) H(41) 3.523 .
H(56) H(46) 2.757 4_555
H(56) H(47) 2.822 3_556
H(56) H(48) 3.552 3_556
H(57) C(4) 3.410 1_556
H(57) H(2) 2.960 1_556
H(57) H(5) 3.168 1_556
H(57) H(7) 3.458 1_556
H(57) H(8) 2.695 1_556
H(57) H(22) 3.070 4_565
H(57) H(23) 3.204 3_566
H(57) H(47) 3.415 3_556
H(57) H(54) 3.499 7_557
H(58) C(17) 3.378 7_556
H(58) C(27) 3.371 7_557
H(58) H(4) 3.288 7_556
H(58) H(5) 3.401 7_556
H(58) H(8) 3.445 1_556
H(58) H(31) 3.352 7_556
H(58) H(32) 2.722 7_556
H(58) H(33) 3.590 7_556
H(58) H(50) 3.379 7_557
H(58) H(51) 2.658 7_557
H(58) H(53) 3.590 7_557
H(58) H(54) 3.171 7_557
H(59) C(21) 3.572 .
H(59) H(4) 3.119 7_556
H(59) H(32) 2.952 7_556
H(59) H(33) 3.502 7_556
H(59) H(38) 3.066 .
H(59) H(40) 3.458 .
H(59) H(41) 2.897 .
H(60) N(3) 2.885 2_555
H(60) C(21) 3.568 .
H(60) H(13) 3.162 .
H(60) H(21) 3.061 4_565
H(60) H(23) 3.474 3_566
H(60) H(32) 3.374 7_556
H(60) H(41) 2.621 .
H(61) C(17) 3.322 7_556
H(61) H(10) 3.226 4_565
H(61) H(17) 3.373 4_565
H(61) H(18) 3.456 4_565
H(61) H(21) 3.599 4_565
H(61) H(28) 3.375 7_556
H(61) H(29) 3.466 7_556
H(61) H(32) 2.377 7_556
H(61) H(51) 3.586 7_557
H(62) C(11) 3.052 4_565
H(62) C(12) 3.523 3_566
H(62) C(13) 3.515 3_566
H(62) H(7) 3.447 1_556
H(62) H(8) 3.428 1_556
H(62) H(10) 2.948 4_565
H(62) H(21) 2.539 4_565
H(62) H(22) 3.121 4_565
H(62) H(23) 2.766 3_566
H(62) H(24) 3.410 4_565
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_3
_geom_torsion_site_symmetry_4
P(1) Mo(1) P(1) C(1) -140.52(14) . 2_555 2_555
P(1) Mo(1) P(1) C(5) 77.85(16) . 2_555 2_555
P(1) Mo(1) P(1) C(9) -30.75(13) . 2_555 2_555
P(1) Mo(1) P(1) C(1) -140.52(14) 2_555 . .
P(1) Mo(1) P(1) C(5) 77.85(16) 2_555 . .
P(1) Mo(1) P(1) C(9) -30.75(13) 2_555 . .
P(1) Mo(1) N(1) C(10) 24.42(14) . . .
P(1) Mo(1) N(1) C(10) -155.58(14) . . 2_555
N(1) Mo(1) P(1) C(1) -140.52(13) . . .
N(1) Mo(1) P(1) C(5) 77.85(14) . . .
N(1) Mo(1) P(1) C(9) -30.75(10) . . .
P(1) Mo(1) N(2) N(3) -176(8) . . .
N(2) Mo(1) P(1) C(1) -49.93(16) . . .
N(2) Mo(1) P(1) C(5) 168.45(17) . . .
N(2) Mo(1) P(1) C(9) 59.85(13) . . .
P(1) Mo(1) N(2) N(3) -20(12) . 2_555 2_555
N(2) Mo(1) P(1) C(1) 129.39(16) 2_555 . .
N(2) Mo(1) P(1) C(5) -12.24(17) 2_555 . .
N(2) Mo(1) P(1) C(9) -120.84(13) 2_555 . .
N(4) Mo(1) P(1) C(1) 39.48(13) . . .
N(4) Mo(1) P(1) C(5) -102.15(14) . . .
N(4) Mo(1) P(1) C(9) 149.25(10) . . .
P(1) Mo(1) N(1) C(10) -155.58(14) 2_555 . .
P(1) Mo(1) N(1) C(10) 24.42(14) 2_555 . 2_555
N(1) Mo(1) P(1) C(1) -140.52(13) . 2_555 2_555
N(1) Mo(1) P(1) C(5) 77.85(14) . 2_555 2_555
N(1) Mo(1) P(1) C(9) -30.75(10) . 2_555 2_555
P(1) Mo(1) N(2) N(3) -20(12) 2_555 . .
N(2) Mo(1) P(1) C(1) 129.39(16) . 2_555 2_555
N(2) Mo(1) P(1) C(5) -12.24(17) . 2_555 2_555
N(2) Mo(1) P(1) C(9) -120.84(13) . 2_555 2_555
P(1) Mo(1) N(2) N(3) -176(8) 2_555 2_555 2_555
N(2) Mo(1) P(1) C(1) -49.93(16) 2_555 2_555 2_555
N(2) Mo(1) P(1) C(5) 168.45(17) 2_555 2_555 2_555
N(2) Mo(1) P(1) C(9) 59.85(13) 2_555 2_555 2_555
N(4) Mo(1) P(1) C(1) 39.48(13) . 2_555 2_555
N(4) Mo(1) P(1) C(5) -102.15(14) . 2_555 2_555
N(4) Mo(1) P(1) C(9) 149.25(10) . 2_555 2_555
N(1) Mo(1) N(2) N(3) -98(12) . . .
N(2) Mo(1) N(1) C(10) -64.36(16) . . .
N(2) Mo(1) N(1) C(10) 115.64(16) . . 2_555
N(1) Mo(1) N(2) N(3) -98(12) . 2_555 2_555
N(2) Mo(1) N(1) C(10) 115.64(16) 2_555 . .
N(2) Mo(1) N(1) C(10) -64.36(16) 2_555 . 2_555
N(2) Mo(1) N(2) N(3) 82(16) . 2_555 2_555
N(2) Mo(1) N(2) N(3) 82(16) 2_555 . .
N(4) Mo(1) N(2) N(3) 82(12) . . .
N(4) Mo(1) N(2) N(3) 82(12) . 2_555 2_555
P(2) Mo(2) P(2) C(14) 77.57(17) . 2_555 2_555
P(2) Mo(2) P(2) C(18) -140.36(16) . 2_555 2_555
P(2) Mo(2) P(2) C(22) -31.03(15) . 2_555 2_555
P(2) Mo(2) P(2) C(14) 77.57(17) 2_555 . .
P(2) Mo(2) P(2) C(18) -140.36(16) 2_555 . .
P(2) Mo(2) P(2) C(22) -31.03(15) 2_555 . .
N(5) Mo(2) P(2) C(14) -102.43(15) . . .
N(5) Mo(2) P(2) C(18) 39.64(16) . . .
N(5) Mo(2) P(2) C(22) 148.97(11) . . .
P(2) Mo(2) N(6) C(23) 24.54(18) . . .
P(2) Mo(2) N(6) C(23) -155.46(18) . . 2_555
N(6) Mo(2) P(2) C(14) 77.57(15) . . .
N(6) Mo(2) P(2) C(18) -140.36(16) . . .
N(6) Mo(2) P(2) C(22) -31.03(11) . . .
P(2) Mo(2) N(7) N(8) 49(16) . . .
N(7) Mo(2) P(2) C(14) -12.24(17) . . .
N(7) Mo(2) P(2) C(18) 129.82(18) . . .
N(7) Mo(2) P(2) C(22) -120.84(15) . . .
P(2) Mo(2) N(7) N(8) -107(16) . 2_555 2_555
N(7) Mo(2) P(2) C(14) 167.98(17) 2_555 . .
N(7) Mo(2) P(2) C(18) -49.95(18) 2_555 . .
N(7) Mo(2) P(2) C(22) 59.39(15) 2_555 . .
N(5) Mo(2) P(2) C(14) -102.43(15) . 2_555 2_555
N(5) Mo(2) P(2) C(18) 39.64(16) . 2_555 2_555
N(5) Mo(2) P(2) C(22) 148.97(11) . 2_555 2_555
P(2) Mo(2) N(6) C(23) -155.46(18) 2_555 . .
P(2) Mo(2) N(6) C(23) 24.54(18) 2_555 . 2_555
N(6) Mo(2) P(2) C(14) 77.57(15) . 2_555 2_555
N(6) Mo(2) P(2) C(18) -140.36(16) . 2_555 2_555
N(6) Mo(2) P(2) C(22) -31.03(11) . 2_555 2_555
P(2) Mo(2) N(7) N(8) -107(16) 2_555 . .
N(7) Mo(2) P(2) C(14) 167.98(17) . 2_555 2_555
N(7) Mo(2) P(2) C(18) -49.95(18) . 2_555 2_555
N(7) Mo(2) P(2) C(22) 59.39(15) . 2_555 2_555
P(2) Mo(2) N(7) N(8) 49(16) 2_555 2_555 2_555
N(7) Mo(2) P(2) C(14) -12.24(17) 2_555 2_555 2_555
N(7) Mo(2) P(2) C(18) 129.82(18) 2_555 2_555 2_555
N(7) Mo(2) P(2) C(22) -120.84(15) 2_555 2_555 2_555
N(5) Mo(2) N(7) N(8) 151(16) . . .
N(5) Mo(2) N(7) N(8) 151(16) . 2_555 2_555
N(6) Mo(2) N(7) N(8) -29(16) . . .
N(7) Mo(2) N(6) C(23) 115.98(19) . . .
N(7) Mo(2) N(6) C(23) -64.0(2) . . 2_555
N(6) Mo(2) N(7) N(8) -29(16) . 2_555 2_555
N(7) Mo(2) N(6) C(23) -64.02(19) 2_555 . .
N(7) Mo(2) N(6) C(23) 116.0(2) 2_555 . 2_555
N(7) Mo(2) N(7) N(8) 151(23) . 2_555 2_555
N(7) Mo(2) N(7) N(8) 151(22) 2_555 . .
Mo(1) P(1) C(1) C(2) 22.4(2) . . .
Mo(1) P(1) C(1) C(3) -92.9(2) . . .
Mo(1) P(1) C(1) C(4) 141.6(2) . . .
Mo(1) P(1) C(5) C(6) -51.5(2) . . .
Mo(1) P(1) C(5) C(7) 66.6(2) . . .
Mo(1) P(1) C(5) C(8) -170.1(2) . . .
Mo(1) P(1) C(9) C(10) 41.2(2) . . .
C(1) P(1) C(5) C(6) 161.8(2) . . .
C(1) P(1) C(5) C(7) -80.1(3) . . .
C(1) P(1) C(5) C(8) 43.2(3) . . .
C(5) P(1) C(1) C(2) 168.2(2) . . .
C(5) P(1) C(1) C(3) 52.9(3) . . .
C(5) P(1) C(1) C(4) -72.6(2) . . .
C(1) P(1) C(9) C(10) 166.5(2) . . .
C(9) P(1) C(1) C(2) -83.1(2) . . .
C(9) P(1) C(1) C(3) 161.6(2) . . .
C(9) P(1) C(1) C(4) 36.2(2) . . .
C(5) P(1) C(9) C(10) -81.6(2) . . .
C(9) P(1) C(5) C(6) 52.8(2) . . .
C(9) P(1) C(5) C(7) 170.9(2) . . .
C(9) P(1) C(5) C(8) -65.8(3) . . .
Mo(2) P(2) C(14) C(15) -52.3(2) . . .
Mo(2) P(2) C(14) C(16) -171.4(2) . . .
Mo(2) P(2) C(14) C(17) 65.7(2) . . .
Mo(2) P(2) C(18) C(19) 23.0(3) . . .
Mo(2) P(2) C(18) C(20) 141.7(2) . . .
Mo(2) P(2) C(18) C(21) -93.4(2) . . .
Mo(2) P(2) C(22) C(23) 41.3(2) . . .
C(14) P(2) C(18) C(19) 169.0(2) . . .
C(14) P(2) C(18) C(20) -72.2(3) . . .
C(14) P(2) C(18) C(21) 52.6(3) . . .
C(18) P(2) C(14) C(15) 160.4(2) . . .
C(18) P(2) C(14) C(16) 41.3(3) . . .
C(18) P(2) C(14) C(17) -81.6(2) . . .
C(14) P(2) C(22) C(23) -81.3(2) . . .
C(22) P(2) C(14) C(15) 52.1(2) . . .
C(22) P(2) C(14) C(16) -67.1(3) . . .
C(22) P(2) C(14) C(17) 170.1(2) . . .
C(18) P(2) C(22) C(23) 167.0(2) . . .
C(22) P(2) C(18) C(19) -82.5(2) . . .
C(22) P(2) C(18) C(20) 36.2(3) . . .
C(22) P(2) C(18) C(21) 161.1(2) . . .
Mo(1) N(1) C(10) C(9) -2.9(2) . . .
Mo(1) N(1) C(10) C(11) 179.5(2) . . .
Mo(1) N(1) C(10) C(9) -2.9(2) . 2_555 2_555
Mo(1) N(1) C(10) C(11) 179.5(2) . 2_555 2_555
C(10) N(1) C(10) C(9) 177.1(2) . 2_555 2_555
C(10) N(1) C(10) C(11) -0.5(3) . 2_555 2_555
C(10) N(1) C(10) C(9) 177.1(2) 2_555 . .
C(10) N(1) C(10) C(11) -0.5(3) 2_555 . .
Mo(2) N(6) C(23) C(22) -3.0(3) . . .
Mo(2) N(6) C(23) C(24) 178.5(2) . . .
Mo(2) N(6) C(23) C(22) -3.0(3) . 2_555 2_555
Mo(2) N(6) C(23) C(24) 178.5(2) . 2_555 2_555
C(23) N(6) C(23) C(22) 177.0(2) . 2_555 2_555
C(23) N(6) C(23) C(24) -1.5(4) . 2_555 2_555
C(23) N(6) C(23) C(22) 177.0(2) 2_555 . .
C(23) N(6) C(23) C(24) -1.5(4) 2_555 . .
P(1) C(9) C(10) N(1) -30.0(2) . . .
P(1) C(9) C(10) C(11) 147.7(2) . . .
N(1) C(10) C(11) C(12) 1.1(4) . . .
C(9) C(10) C(11) C(12) -176.4(2) . . .
C(10) C(11) C(12) C(11) -0.5(3) . . 2_555
C(10) C(11) C(12) C(13) 179.5(2) . . .
P(2) C(22) C(23) N(6) -30.0(3) . . .
P(2) C(22) C(23) C(24) 148.6(3) . . .
N(6) C(23) C(24) C(25) 3.1(5) . . .
C(22) C(23) C(24) C(25) -175.4(3) . . .
C(23) C(24) C(25) C(24) -1.5(4) . . 2_555
C(23) C(24) C(25) C(26) 178.5(2) . . .
C(27) C(28) C(29) C(30) -176.8(8) . . .
C(28) C(29) C(30) C(31) 179.3(7) . . .
C(29) C(30) C(31) C(32) -178.1(6) . . .
