#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304342.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_4304342
loop_
_publ_author_name
'Andrey Y. Khalimon'
'Jason P. Holland'
'Radoslaw M. Kowalczyk'
'Eric J. L. McInnes'
'Jennifer C. Green'
'Philip Mountford'
'Georgii I. Nikonov'
_publ_section_title
;
Synthesis and Molecular and Electronic Structure of an Unusual Paramagnetic
Borohydride Complex Mo(NAr)2(PMe3)2(η2-BH4)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              999
_journal_page_last               1006
_journal_paper_doi               10.1021/ic701826v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C30 H56 B1 Mo1 N2 P2'
_chemical_formula_sum            'C30 H56 B Mo N2 P2'
_chemical_formula_weight         613.49
_chemical_name_systematic
;
Mo(NAr)2(PMe3)2BH4
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             06-10-17
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                102.8021(14)
_cell_angle_beta                 93.3190(14)
_cell_angle_gamma                107.7986(11)
_cell_formula_units_Z            2
_cell_length_a                   11.2581(3)
_cell_length_b                   12.8096(4)
_cell_length_c                   13.0998(4)
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1737.88(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius (1997-2001). COLLECT.'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13397
_diffrn_reflns_theta_full        26.417
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         5.111
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       block
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.01
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9254
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7894
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(F²) + 0.04 + 2.61P] 
where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1077
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1077
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                6221
_reflns_number_total             7894
_reflns_threshold_expression     I>2.00u(I)
_oxford_refine_ls_scale          0.3545(3)
_oxford_structure_analysis_title GIN16
_cod_data_source_file            ic701826v-file003.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C30 H56 B1 Mo1 N2 P2'
_cod_database_code               4304342
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Mo1 Mo 0.15392(2) 0.35013(2) 0.24211(2) 0.0273 1.0000 Uani D . . . . .
N1 N 0.1046(2) 0.2026(2) 0.24834(19) 0.0288 1.0000 Uani . . . . . .
N2 N 0.3085(2) 0.43678(19) 0.22620(18) 0.0266 1.0000 Uani . . . . . .
P1 P 0.22037(8) 0.39878(7) 0.43808(6) 0.0376 1.0000 Uani . . . . . .
P2 P 0.06130(8) 0.29634(7) 0.04952(6) 0.0328 1.0000 Uani . . . . . .
B1 B 0.0026(3) 0.4524(3) 0.2825(3) 0.0305 1.0000 Uani D . . . . .
C1 C 0.0787(3) 0.1003(2) 0.2738(2) 0.0297 1.0000 Uani . . . . . .
C2 C -0.0429(3) 0.0482(3) 0.3016(2) 0.0374 1.0000 Uani . . . . . .
C3 C -0.0646(4) -0.0518(3) 0.3338(3) 0.0492 1.0000 Uani . . . . . .
C4 C 0.0258(4) -0.1027(3) 0.3373(3) 0.0571 1.0000 Uani . . . . . .
C5 C 0.1426(4) -0.0544(3) 0.3091(3) 0.0498 1.0000 Uani . . . . . .
C6 C 0.1717(3) 0.0463(3) 0.2778(2) 0.0351 1.0000 Uani . . . . . .
C7 C -0.1468(3) 0.0985(3) 0.2924(3) 0.0447 1.0000 Uani . . . . . .
C8 C -0.2238(4) 0.0977(5) 0.3847(3) 0.0769 1.0000 Uani . . . . . .
C9 C -0.2358(4) 0.0367(4) 0.1894(3) 0.0614 1.0000 Uani . . . . . .
C10 C 0.2993(3) 0.0948(3) 0.2436(3) 0.0389 1.0000 Uani . . . . . .
C11 C 0.4079(4) 0.0798(4) 0.3071(4) 0.0719 1.0000 Uani . . . . . .
C12 C 0.2938(4) 0.0427(3) 0.1253(3) 0.0584 1.0000 Uani . . . . . .
C13 C 0.4299(3) 0.5076(2) 0.2282(2) 0.0279 1.0000 Uani . . . . . .
C14 C 0.4592(3) 0.6274(2) 0.2664(2) 0.0315 1.0000 Uani . . . . . .
C15 C 0.5815(3) 0.6974(3) 0.2698(3) 0.0399 1.0000 Uani . . . . . .
C16 C 0.6761(3) 0.6541(3) 0.2375(3) 0.0421 1.0000 Uani . . . . . .
C17 C 0.6481(3) 0.5385(3) 0.2005(3) 0.0380 1.0000 Uani . . . . . .
C18 C 0.5267(3) 0.4638(2) 0.1931(2) 0.0298 1.0000 Uani . . . . . .
C19 C 0.3561(3) 0.6764(3) 0.2984(2) 0.0375 1.0000 Uani . . . . . .
C20 C 0.2898(4) 0.6953(3) 0.2019(3) 0.0522 1.0000 Uani . . . . . .
C21 C 0.4016(4) 0.7852(3) 0.3875(3) 0.0500 1.0000 Uani . . . . . .
C22 C 0.4967(3) 0.3391(3) 0.1411(3) 0.0366 1.0000 Uani . . . . . .
C23 C 0.4628(6) 0.3184(4) 0.0224(4) 0.0895 1.0000 Uani . . . . . .
C24 C 0.6002(4) 0.2934(4) 0.1652(5) 0.0934 1.0000 Uani . . . . . .
C25 C 0.3572(4) 0.3588(4) 0.4674(3) 0.0640 1.0000 Uani . . . . . .
C26 C 0.1048(4) 0.3222(3) 0.5091(3) 0.0533 1.0000 Uani . . . . . .
C27 C 0.2636(4) 0.5437(3) 0.5160(3) 0.0547 1.0000 Uani . . . . . .
C28 C 0.0810(4) 0.1695(3) -0.0316(3) 0.0606 1.0000 Uani . . . . . .
C29 C 0.1200(4) 0.4033(3) -0.0220(3) 0.0523 1.0000 Uani . . . . . .
C30 C -0.1084(3) 0.2662(3) 0.0258(3) 0.0522 1.0000 Uani . . . . . .
H1 H -0.014(2) 0.365(4) 0.269(3) 0.080(7) 1.0000 Uiso D . . . . .
H2 H 0.072(4) 0.470(3) 0.260(3) 0.080(7) 1.0000 Uiso D . . . . .
H3 H -0.062(3) 0.457(3) 0.225(3) 0.080(7) 1.0000 Uiso D . . . . .
H4 H 0.007(3) 0.496(3) 0.372(3) 0.080(7) 1.0000 Uiso D . . . . .
H31 H -0.1485 -0.0874 0.3550 0.0561 1.0000 Uiso R . . . . .
H41 H 0.0073 -0.1748 0.3603 0.0696 1.0000 Uiso R . . . . .
H51 H 0.2075 -0.0928 0.3111 0.0612 1.0000 Uiso R . . . . .
H71 H -0.1071 0.1792 0.2902 0.0518 1.0000 Uiso R . . . . .
H81 H -0.2905 0.1321 0.3733 0.0876 1.0000 Uiso R . . . . .
H82 H -0.1671 0.1426 0.4519 0.0876 1.0000 Uiso R . . . . .
H83 H -0.2640 0.0179 0.3891 0.0876 1.0000 Uiso R . . . . .
H91 H -0.3039 0.0712 0.1847 0.0779 1.0000 Uiso R . . . . .
H92 H -0.2741 -0.0452 0.1880 0.0779 1.0000 Uiso R . . . . .
H93 H -0.1877 0.0437 0.1281 0.0779 1.0000 Uiso R . . . . .
H101 H 0.3145 0.1707 0.2507 0.0405 1.0000 Uiso . . . . . .
H111 H 0.4884 0.1138 0.2802 0.0866 1.0000 Uiso R . . . . .
H112 H 0.4134 0.1185 0.3833 0.0866 1.0000 Uiso R . . . . .
H113 H 0.3929 -0.0028 0.2996 0.0866 1.0000 Uiso R . . . . .
H121 H 0.3777 0.0746 0.1025 0.0645 1.0000 Uiso R . . . . .
H122 H 0.2716 -0.0413 0.1123 0.0645 1.0000 Uiso R . . . . .
H123 H 0.2284 0.0609 0.0842 0.0645 1.0000 Uiso R . . . . .
H151 H 0.6022 0.7812 0.2962 0.0457 1.0000 Uiso R . . . . .
H161 H 0.7637 0.7062 0.2410 0.0494 1.0000 Uiso R . . . . .
H171 H 0.7168 0.5076 0.1785 0.0465 1.0000 Uiso R . . . . .
H191 H 0.2922 0.6186 0.3245 0.0453 1.0000 Uiso R . . . . .
H201 H 0.2222 0.7276 0.2240 0.0661 1.0000 Uiso R . . . . .
H202 H 0.3524 0.7493 0.1708 0.0661 1.0000 Uiso R . . . . .
H203 H 0.2516 0.6214 0.1479 0.0661 1.0000 Uiso R . . . . .
H211 H 0.3291 0.8126 0.4043 0.0591 1.0000 Uiso R . . . . .
H212 H 0.4676 0.8446 0.3648 0.0591 1.0000 Uiso R . . . . .
H213 H 0.4379 0.7696 0.4518 0.0591 1.0000 Uiso R . . . . .
H221 H 0.4204 0.2967 0.1686 0.0444 1.0000 Uiso R . . . . .
H231 H 0.4429 0.2361 -0.0122 0.0965 1.0000 Uiso R . . . . .
H232 H 0.5355 0.3638 -0.0069 0.0965 1.0000 Uiso R . . . . .
H233 H 0.3877 0.3419 0.0083 0.0965 1.0000 Uiso R . . . . .
H241 H 0.5743 0.2110 0.1286 0.1065 1.0000 Uiso R . . . . .
H242 H 0.6785 0.3353 0.1398 0.1065 1.0000 Uiso R . . . . .
H243 H 0.6166 0.3034 0.2432 0.1065 1.0000 Uiso R . . . . .
H251 H 0.3425 0.2788 0.4275 0.0806 1.0000 Uiso R . . . . .
H252 H 0.3721 0.3654 0.5449 0.0806 1.0000 Uiso R . . . . .
H253 H 0.4325 0.4102 0.4459 0.0806 1.0000 Uiso R . . . . .
H261 H 0.0742 0.2398 0.4720 0.0625 1.0000 Uiso R . . . . .
H262 H 0.1442 0.3327 0.5826 0.0625 1.0000 Uiso R . . . . .
H263 H 0.0323 0.3519 0.5117 0.0625 1.0000 Uiso R . . . . .
H271 H 0.3281 0.5940 0.4832 0.0617 1.0000 Uiso R . . . . .
H272 H 0.2993 0.5489 0.5894 0.0617 1.0000 Uiso R . . . . .
H273 H 0.1873 0.5681 0.5185 0.0617 1.0000 Uiso R . . . . .
H281 H 0.0505 0.1055 0.0027 0.0726 1.0000 Uiso R . . . . .
H282 H 0.1721 0.1836 -0.0391 0.0726 1.0000 Uiso R . . . . .
H283 H 0.0312 0.1495 -0.1030 0.0726 1.0000 Uiso R . . . . .
H291 H 0.2140 0.4269 -0.0145 0.0642 1.0000 Uiso R . . . . .
H292 H 0.0937 0.4706 0.0074 0.0642 1.0000 Uiso R . . . . .
H293 H 0.0847 0.3716 -0.0984 0.0642 1.0000 Uiso R . . . . .
H301 H -0.1517 0.2071 0.0622 0.0613 1.0000 Uiso R . . . . .
H302 H -0.1288 0.3370 0.0540 0.0613 1.0000 Uiso R . . . . .
H303 H -0.1377 0.2381 -0.0519 0.0613 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mo -1.6832 0.6857 3.7025 0.2772 17.2356 1.0958 12.8876 11.0040 3.7429 61.6584
4.3875 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Mo1 . N2 . 127.59(10) yes
N1 . Mo1 . P1 . 86.28(8) yes
N2 . Mo1 . P1 . 89.74(7) yes
N1 . Mo1 . P2 . 92.05(8) yes
N2 . Mo1 . P2 . 96.31(7) yes
P1 . Mo1 . P2 . 173.42(3) yes
N1 . Mo1 . B1 . 116.87(11) yes
N2 . Mo1 . B1 . 115.03(11) yes
P1 . Mo1 . B1 . 86.88(9) yes
P2 . Mo1 . B1 . 88.21(9) yes
N1 . Mo1 . H1 . 92.8(12) no
N2 . Mo1 . H1 . 139.4(12) no
P1 . Mo1 . H1 . 89.5(12) no
P2 . Mo1 . H1 . 84.2(12) no
B1 . Mo1 . H1 . 24.5(12) no
N1 . Mo1 . H2 . 134.8(12) no
N2 . Mo1 . H2 . 97.5(12) no
P1 . Mo1 . H2 . 90.9(13) no
P2 . Mo1 . H2 . 85.7(13) no
B1 . Mo1 . H2 . 18.0(12) no
H1 . Mo1 . H2 . 42.0(15) no
Mo1 . N1 . C1 . 168.5(2) yes
Mo1 . N2 . C13 . 172.5(2) yes
Mo1 . P1 . C25 . 111.02(14) yes
Mo1 . P1 . C26 . 114.06(13) yes
C25 . P1 . C26 . 103.3(2) yes
Mo1 . P1 . C27 . 120.52(12) yes
C25 . P1 . C27 . 103.2(2) yes
C26 . P1 . C27 . 102.87(18) yes
Mo1 . P2 . C28 . 115.70(14) yes
Mo1 . P2 . C29 . 115.44(13) yes
C28 . P2 . C29 . 104.3(2) yes
Mo1 . P2 . C30 . 115.07(13) yes
C28 . P2 . C30 . 102.3(2) yes
C29 . P2 . C30 . 102.22(18) yes
Mo1 . B1 . H1 . 52.6(8) no
Mo1 . B1 . H2 . 48.1(14) no
H1 . B1 . H2 . 99.0(17) no
Mo1 . B1 . H3 . 123.4(18) no
H1 . B1 . H3 . 103(3) no
H2 . B1 . H3 . 106(3) no
Mo1 . B1 . H4 . 115.8(15) no
H1 . B1 . H4 . 112(3) no
H2 . B1 . H4 . 114(4) no
H3 . B1 . H4 . 121(2) no
N1 . C1 . C2 . 119.6(3) yes
N1 . C1 . C6 . 121.6(3) yes
C2 . C1 . C6 . 118.7(3) yes
C1 . C2 . C3 . 118.7(3) yes
C1 . C2 . C7 . 120.7(3) yes
C3 . C2 . C7 . 120.6(3) yes
C2 . C3 . C4 . 121.8(3) yes
C2 . C3 . H31 . 119.1 no
C4 . C3 . H31 . 119.1 no
C3 . C4 . C5 . 120.0(3) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . C6 . 121.4(3) yes
C4 . C5 . H51 . 119.3 no
C6 . C5 . H51 . 119.3 no
C1 . C6 . C5 . 119.3(3) yes
C1 . C6 . C10 . 120.6(3) yes
C5 . C6 . C10 . 120.1(3) yes
C2 . C7 . C8 . 113.8(3) yes
C2 . C7 . C9 . 110.6(3) yes
C8 . C7 . C9 . 108.9(3) yes
C2 . C7 . H71 . 107.8 no
C8 . C7 . H71 . 107.8 no
C9 . C7 . H71 . 107.8 no
C7 . C8 . H81 . 109.4 no
C7 . C8 . H82 . 109.5 no
H81 . C8 . H82 . 109.5 no
C7 . C8 . H83 . 109.5 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
C7 . C9 . H91 . 109.4 no
C7 . C9 . H92 . 109.5 no
H91 . C9 . H92 . 109.5 no
C7 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
C6 . C10 . C11 . 114.1(3) yes
C6 . C10 . C12 . 109.3(3) yes
C11 . C10 . C12 . 110.6(3) yes
C6 . C10 . H101 . 108.0 no
C11 . C10 . H101 . 108.5 no
C12 . C10 . H101 . 105.9 no
C10 . C11 . H111 . 109.5 no
C10 . C11 . H112 . 109.5 no
H111 . C11 . H112 . 109.5 no
C10 . C11 . H113 . 109.4 no
H111 . C11 . H113 . 109.5 no
H112 . C11 . H113 . 109.5 no
C10 . C12 . H121 . 109.5 no
C10 . C12 . H122 . 109.4 no
H121 . C12 . H122 . 109.5 no
C10 . C12 . H123 . 109.5 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
N2 . C13 . C14 . 119.4(3) yes
N2 . C13 . C18 . 121.5(3) yes
C14 . C13 . C18 . 119.1(3) yes
C13 . C14 . C15 . 118.9(3) yes
C13 . C14 . C19 . 120.0(3) yes
C15 . C14 . C19 . 121.0(3) yes
C14 . C15 . C16 . 121.7(3) yes
C14 . C15 . H151 . 119.1 no
C16 . C15 . H151 . 119.1 no
C15 . C16 . C17 . 119.4(3) yes
C15 . C16 . H161 . 120.3 no
C17 . C16 . H161 . 120.3 no
C16 . C17 . C18 . 121.7(3) yes
C16 . C17 . H171 . 119.2 no
C18 . C17 . H171 . 119.2 no
C13 . C18 . C17 . 119.1(3) yes
C13 . C18 . C22 . 120.7(3) yes
C17 . C18 . C22 . 120.1(3) yes
C14 . C19 . C20 . 110.3(3) yes
C14 . C19 . C21 . 113.9(3) yes
C20 . C19 . C21 . 110.6(3) yes
C14 . C19 . H191 . 107.2 no
C20 . C19 . H191 . 107.3 no
C21 . C19 . H191 . 107.3 no
C19 . C20 . H201 . 109.5 no
C19 . C20 . H202 . 109.5 no
H201 . C20 . H202 . 109.5 no
C19 . C20 . H203 . 109.5 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
C19 . C21 . H211 . 109.5 no
C19 . C21 . H212 . 109.5 no
H211 . C21 . H212 . 109.5 no
C19 . C21 . H213 . 109.5 no
H211 . C21 . H213 . 109.5 no
H212 . C21 . H213 . 109.5 no
C18 . C22 . C23 . 109.3(3) yes
C18 . C22 . C24 . 113.6(3) yes
C23 . C22 . C24 . 111.2(4) yes
C18 . C22 . H221 . 107.5 no
C23 . C22 . H221 . 107.5 no
C24 . C22 . H221 . 107.5 no
C22 . C23 . H231 . 109.5 no
C22 . C23 . H232 . 109.4 no
H231 . C23 . H232 . 109.5 no
C22 . C23 . H233 . 109.5 no
H231 . C23 . H233 . 109.5 no
H232 . C23 . H233 . 109.5 no
C22 . C24 . H241 . 109.5 no
C22 . C24 . H242 . 109.5 no
H241 . C24 . H242 . 109.5 no
C22 . C24 . H243 . 109.5 no
H241 . C24 . H243 . 109.5 no
H242 . C24 . H243 . 109.5 no
P1 . C25 . H251 . 109.5 no
P1 . C25 . H252 . 109.5 no
H251 . C25 . H252 . 109.5 no
P1 . C25 . H253 . 109.5 no
H251 . C25 . H253 . 109.5 no
H252 . C25 . H253 . 109.5 no
P1 . C26 . H261 . 109.5 no
P1 . C26 . H262 . 109.5 no
H261 . C26 . H262 . 109.5 no
P1 . C26 . H263 . 109.5 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
P1 . C27 . H271 . 109.5 no
P1 . C27 . H272 . 109.5 no
H271 . C27 . H272 . 109.5 no
P1 . C27 . H273 . 109.5 no
H271 . C27 . H273 . 109.5 no
H272 . C27 . H273 . 109.5 no
P2 . C28 . H281 . 109.5 no
P2 . C28 . H282 . 109.5 no
H281 . C28 . H282 . 109.5 no
P2 . C28 . H283 . 109.5 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
P2 . C29 . H291 . 109.5 no
P2 . C29 . H292 . 109.5 no
H291 . C29 . H292 . 109.5 no
P2 . C29 . H293 . 109.5 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
P2 . C30 . H301 . 109.5 no
P2 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 109.5 no
P2 . C30 . H303 . 109.5 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 no
Mo1 . H1 . B1 . 103.0(18) no
Mo1 . H2 . B1 . 114(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 . N1 . 1.822(2) yes
Mo1 . N2 . 1.808(2) yes
Mo1 . P1 . 2.5144(8) yes
Mo1 . P2 . 2.5323(8) yes
Mo1 . B1 . 2.461(3) yes
Mo1 . H1 . 2.005(10) no
Mo1 . H2 . 2.004(10) no
N1 . C1 . 1.373(3) yes
N2 . C13 . 1.385(4) yes
P1 . C25 . 1.812(4) yes
P1 . C26 . 1.812(3) yes
P1 . C27 . 1.809(4) yes
P2 . C28 . 1.817(4) yes
P2 . C29 . 1.811(3) yes
P2 . C30 . 1.823(4) yes
B1 . H1 . 1.05(4) no
B1 . H2 . 0.83(4) no
B1 . H3 . 1.04(3) no
B1 . H4 . 1.17(3) no
C1 . C2 . 1.435(4) yes
C1 . C6 . 1.426(4) yes
C2 . C3 . 1.393(5) yes
C2 . C7 . 1.508(5) yes
C3 . C4 . 1.371(6) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.381(5) yes
C4 . H41 . 1.000 no
C5 . C6 . 1.389(4) yes
C5 . H51 . 1.000 no
C6 . C10 . 1.517(5) yes
C7 . C8 . 1.528(5) yes
C7 . C9 . 1.528(5) yes
C7 . H71 . 1.000 no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . C11 . 1.523(5) yes
C10 . C12 . 1.535(5) yes
C10 . H101 . 0.916 no
C11 . H111 . 1.000 no
C11 . H112 . 1.000 no
C11 . H113 . 1.000 no
C12 . H121 . 1.000 no
C12 . H122 . 1.000 no
C12 . H123 . 1.000 no
C13 . C14 . 1.430(4) yes
C13 . C18 . 1.426(4) yes
C14 . C15 . 1.387(4) yes
C14 . C19 . 1.517(4) yes
C15 . C16 . 1.389(5) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.381(5) yes
C16 . H161 . 1.000 no
C17 . C18 . 1.391(4) yes
C17 . H171 . 1.000 no
C18 . C22 . 1.514(4) yes
C19 . C20 . 1.533(4) yes
C19 . C21 . 1.531(4) yes
C19 . H191 . 1.000 no
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C20 . H203 . 1.000 no
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C21 . H213 . 1.000 no
C22 . C23 . 1.523(6) yes
C22 . C24 . 1.503(5) yes
C22 . H221 . 1.000 no
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C23 . H233 . 1.000 no
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C24 . H243 . 1.000 no
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C25 . H253 . 1.000 no
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C26 . H263 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C27 . H273 . 1.000 no
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C28 . H283 . 1.000 no
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C29 . H293 . 1.000 no
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C30 . H303 . 1.000 no
