#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309758.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_4309758
loop_
_publ_author_name
'Victor N. Nemykin'
'Partha Basu'
_publ_contact_author_address
; 
 Department of Chemistry, 
 University of Minnesota Duluth, 
 1039 University Drive, 
 Duluth, MN, 55812, USA. 
;
_publ_contact_author_email       vnemykin@d.umn.edu
_publ_contact_author_fax         '+1 218 7267394'
_publ_contact_author_name        'Victor Nemykin'
_publ_contact_author_phone       '+1 218 7266729'
_publ_section_title
;
Oxygen Atom Transfer Reactivity from a Dioxo-Mo(VI) Complex to Tertiary
Phosphines: Synthesis, Characterization, and Structure of Phosphoryl
Intermediate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7494
_journal_page_last               7502
_journal_paper_doi               10.1021/ic0508324
_journal_volume                  44
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C29 H39 B1 Cl1 Mo1 N6 O2 P1'
_chemical_formula_sum            'C29 H39 B Cl Mo N6 O2 P'
_chemical_formula_weight         676.85
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-03-04
_audit_creation_method           CRYSTALS_ver_12.39
_cell_angle_alpha                90
_cell_angle_beta                 91.88(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.67(3)
_cell_length_b                   16.59(2)
_cell_length_c                   14.722(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     3337(9)
_computing_cell_refinement       'Rigaku AFC-7R'
_computing_data_collection       'Rigaku AFC-7R'
_computing_data_reduction        'TeXsan 10.1b'
_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    'DIRDIF-96 (Beurskens et al 1996)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3953
_diffrn_reflns_theta_full        27.505
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.769
_diffrn_standards_decay_%        3.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
; 
 Azimutal absorption correction (North et al, 1968) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         1673
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.2369
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.003200
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 11.4 11.1 7.41 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2341
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1599
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -19
_reflns_number_gt                1673
_reflns_number_total             3821
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.10512(9)
_oxford_structure_analysis_title 'TeXsan on Shelx'
_cod_data_source_file            ic0508324si20050523_113135_2.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      'C 1 c 1 '
_cod_original_formula_sum        'C29 H39 B1 Cl1 Mo1 N6 O2 P1'
_cod_database_code               4309758
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,z
x,-y,z+1/2
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_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 0.5013(3) 0.31315(11) 0.5016(3) 0.0531 1.0000 Uani . . . . . .
O1 O 0.5481(14) 0.3785(11) 0.4054(9) 0.0783 1.0000 Uani . . . . . .
N11 N 0.5618(13) 0.2041(11) 0.4551(13) 0.0472 1.0000 Uani . . . . . .
N12 N 0.5067(12) 0.1337(8) 0.4433(10) 0.0371 1.0000 Uani . . . . . .
B1 B 0.3984(15) 0.1322(12) 0.4735(16) 0.0359 1.0000 Uani . . . . . .
N32 N 0.3941(11) 0.1530(11) 0.5758(12) 0.0392 1.0000 Uani . . . . . .
N31 N 0.4334(11) 0.2246(11) 0.6103(12) 0.0422 1.0000 Uani . . . . . .
C35 C 0.4177(14) 0.2254(13) 0.6986(14) 0.0456 1.0000 Uani . . . . . .
C34 C 0.3723(15) 0.1570(16) 0.7255(13) 0.0551 1.0000 Uani . . . . . .
C36 C 0.4465(16) 0.2956(14) 0.7596(16) 0.0610 1.0000 Uani . . . . . .
N22 N 0.3412(12) 0.1999(11) 0.4220(11) 0.0489 1.0000 Uani . . . . . .
C23 C 0.2607(15) 0.1926(13) 0.3679(12) 0.0451 1.0000 Uani . . . . . .
C24 C 0.2337(19) 0.2681(15) 0.3423(15) 0.0637 1.0000 Uani . . . . . .
C25 C 0.3018(15) 0.3209(12) 0.3850(11) 0.0388 1.0000 Uani . . . . . .
C26 C 0.2976(18) 0.4092(12) 0.3778(16) 0.0630 1.0000 Uani . . . . . .
C27 C 0.213(2) 0.112(2) 0.3463(19) 0.0878 1.0000 Uani . . . . . .
C13 C 0.5559(16) 0.0744(13) 0.4067(14) 0.0478 1.0000 Uani . . . . . .
C14 C 0.6497(17) 0.1064(16) 0.3890(16) 0.0530 1.0000 Uani . . . . . .
C15 C 0.6507(16) 0.1864(13) 0.4214(13) 0.0449 1.0000 Uani . . . . . .
C17 C 0.521(2) -0.0081(17) 0.387(2) 0.0845 1.0000 Uani . . . . . .
O2 O 0.4242(10) 0.4058(8) 0.5707(10) 0.0432 1.0000 Uani . . . . . .
P1 P 0.4284(5) 0.4910(3) 0.5983(5) 0.0499 1.0000 Uani . . . . . .
C43 C 0.3052(17) 0.5204(13) 0.6187(14) 0.0512 1.0000 Uani . . . . . .
C44 C 0.2782(18) 0.6016(13) 0.6241(13) 0.0436 1.0000 Uani . . . . . .
C42 C 0.473(2) 0.5559(16) 0.512(2) 0.0927 1.0000 Uani . . . . . .
Cl1 Cl 0.6342(6) 0.3410(5) 0.6009(5) 0.0805 1.0000 Uani . . . . . .
C4 C 0.960(3) 0.309(2) 0.559(3) 0.1083 1.0000 Uani . . . . . .
C3 C 1.052(3) 0.287(2) 0.533(2) 0.0974 1.0000 Uani . . . . . .
C2 C 1.113(2) 0.2563(17) 0.598(3) 0.1031 1.0000 Uani . . . . . .
C5 C 0.934(3) 0.2960(19) 0.645(3) 0.0946 1.0000 Uani . . . . . .
N21 N 0.3639(12) 0.2776(9) 0.4331(12) 0.0434 1.0000 Uani . . . . . .
C16 C 0.7303(14) 0.2448(15) 0.4198(16) 0.0621 1.0000 Uani . . . . . .
C48 C 0.2344(18) 0.4617(14) 0.6345(16) 0.0580 1.0000 Uani . . . . . .
C45 C 0.182(2) 0.6182(18) 0.6407(15) 0.0706 1.0000 Uani . . . . . .
C33 C 0.3576(18) 0.1131(14) 0.6489(18) 0.0550 1.0000 Uani . . . . . .
C46 C 0.113(2) 0.562(2) 0.6488(18) 0.0951 1.0000 Uani . . . . . .
C37 C 0.311(2) 0.0308(17) 0.6321(17) 0.0820 1.0000 Uani . . . . . .
C47 C 0.1411(18) 0.4826(19) 0.649(2) 0.0822 1.0000 Uani . . . . . .
C41 C 0.500(2) 0.5085(18) 0.7002(17) 0.0897 1.0000 Uani . . . . . .
C6 C 0.996(4) 0.261(2) 0.701(3) 0.1046 1.0000 Uani . . . . . .
C1 C 1.086(4) 0.244(2) 0.686(3) 0.1235 1.0000 Uani . . . . . .
H91 H 0.3537 0.1419 0.7893 0.0790 1.0000 Uiso R . . . . .
H101 H 0.4288 0.2845 0.8243 0.0757 1.0000 Uiso R . . . . .
H102 H 0.5188 0.3056 0.7581 0.0757 1.0000 Uiso R . . . . .
H103 H 0.4111 0.3458 0.7385 0.0757 1.0000 Uiso R . . . . .
H131 H 0.1763 0.2830 0.2998 0.0764 1.0000 Uiso R . . . . .
H151 H 0.3543 0.4341 0.4160 0.0824 1.0000 Uiso R . . . . .
H152 H 0.2352 0.4310 0.4029 0.0824 1.0000 Uiso R . . . . .
H153 H 0.3037 0.4274 0.3142 0.0824 1.0000 Uiso R . . . . .
H161 H 0.1525 0.1158 0.3058 0.0987 1.0000 Uiso R . . . . .
H162 H 0.1935 0.0789 0.4026 0.0987 1.0000 Uiso R . . . . .
H163 H 0.2609 0.0743 0.3132 0.0987 1.0000 Uiso R . . . . .
H181 H 0.7057 0.0800 0.3562 0.0646 1.0000 Uiso R . . . . .
H241 H 0.3287 0.6464 0.6148 0.0521 1.0000 Uiso R . . . . .
H251 H 0.4733 0.6127 0.5318 0.1147 1.0000 Uiso R . . . . .
H252 H 0.5385 0.5385 0.4931 0.1147 1.0000 Uiso R . . . . .
H253 H 0.4255 0.5508 0.4564 0.1147 1.0000 Uiso R . . . . .
H271 H 0.9102 0.3364 0.5157 0.1321 1.0000 Uiso R . . . . .
H281 H 1.0749 0.2950 0.4676 0.1161 1.0000 Uiso R . . . . .
H291 H 1.1822 0.2395 0.5798 0.1328 1.0000 Uiso R . . . . .
H301 H 0.8677 0.3129 0.6676 0.1140 1.0000 Uiso R . . . . .
H61 H 0.2555 0.4028 0.6375 0.0693 1.0000 Uiso R . . . . .
H71 H 0.1629 0.6772 0.6470 0.0726 1.0000 Uiso R . . . . .
H11 H 0.0414 0.5788 0.6531 0.1036 1.0000 Uiso R . . . . .
H211 H 0.2866 0.0082 0.6900 0.1035 1.0000 Uiso R . . . . .
H212 H 0.3610 -0.0076 0.6073 0.1035 1.0000 Uiso R . . . . .
H213 H 0.2545 0.0343 0.5863 0.1035 1.0000 Uiso R . . . . .
H111 H 0.0901 0.4382 0.6612 0.0947 1.0000 Uiso R . . . . .
H21 H 0.5016 0.5670 0.7165 0.1092 1.0000 Uiso R . . . . .
H22 H 0.5686 0.4883 0.6942 0.1092 1.0000 Uiso R . . . . .
H23 H 0.4705 0.4781 0.7536 0.1092 1.0000 Uiso R . . . . .
H31 H 0.9695 0.2458 0.7634 0.1304 1.0000 Uiso R . . . . .
H41 H 1.1348 0.2207 0.7323 0.1350 1.0000 Uiso R . . . . .
H51 H 0.3690 0.0771 0.4623 0.0510 1.0000 Uiso R . . . . .
H221 H 0.7905 0.2200 0.3924 0.0749 1.0000 Uiso R . . . . .
H222 H 0.7486 0.2620 0.4836 0.0749 1.0000 Uiso R . . . . .
H223 H 0.7103 0.2926 0.3831 0.0749 1.0000 Uiso R . . . . .
H201 H 0.5725 -0.0417 0.3600 0.0957 1.0000 Uiso R . . . . .
H202 H 0.4970 -0.0360 0.4435 0.0957 1.0000 Uiso R . . . . .
H203 H 0.4629 -0.0048 0.3421 0.0957 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'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 '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'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 '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
O1 . Mo1 . N11 . 95.8(6) yes
O1 . Mo1 . N31 . 174.2(8) yes
N11 . Mo1 . N31 . 81.7(7) yes
O1 . Mo1 . O2 . 97.3(6) yes
N11 . Mo1 . O2 . 166.8(6) yes
N31 . Mo1 . O2 . 85.1(6) yes
O1 . Mo1 . Cl1 . 94.6(6) yes
N11 . Mo1 . Cl1 . 93.9(5) yes
N31 . Mo1 . Cl1 . 90.8(5) yes
O2 . Mo1 . Cl1 . 86.9(4) yes
O1 . Mo1 . N21 . 96.5(7) yes
N11 . Mo1 . N21 . 87.6(7) yes
N31 . Mo1 . N21 . 78.2(6) yes
O2 . Mo1 . N21 . 89.1(6) yes
Cl1 . Mo1 . N21 . 168.6(5) yes
Mo1 . N11 . N12 . 122.7(12) yes
Mo1 . N11 . C15 . 131.8(15) yes
N12 . N11 . C15 . 105.0(17) yes
N11 . N12 . B1 . 119.4(14) yes
N11 . N12 . C13 . 113.2(17) yes
B1 . N12 . C13 . 127.4(16) yes
N12 . B1 . N32 . 110.0(15) yes
N12 . B1 . N22 . 108.5(15) yes
N32 . B1 . N22 . 106.3(15) yes
N12 . B1 . H51 . 110.011 no
N32 . B1 . H51 . 109.459 no
N22 . B1 . H51 . 112.526 no
B1 . N32 . N31 . 121.1(17) yes
B1 . N32 . C33 . 133.1(19) yes
N31 . N32 . C33 . 105.8(18) yes
Mo1 . N31 . N32 . 115.8(13) yes
Mo1 . N31 . C35 . 137.0(15) yes
N32 . N31 . C35 . 107.0(17) yes
N31 . C35 . C34 . 112(2) yes
N31 . C35 . C36 . 122.9(19) yes
C34 . C35 . C36 . 125.6(19) yes
C35 . C34 . C33 . 105.3(19) yes
C35 . C34 . H91 . 127.421 no
C33 . C34 . H91 . 127.327 no
C35 . C36 . H101 . 110.756 no
C35 . C36 . H102 . 110.600 no
H101 . C36 . H102 . 108.625 no
C35 . C36 . H103 . 109.848 no
H101 . C36 . H103 . 108.369 no
H102 . C36 . H103 . 108.578 no
B1 . N22 . C23 . 128.0(18) yes
B1 . N22 . N21 . 121.8(17) yes
C23 . N22 . N21 . 110.0(17) yes
N22 . C23 . C24 . 107.0(19) yes
N22 . C23 . C27 . 123(2) yes
C24 . C23 . C27 . 130(2) yes
C23 . C24 . C25 . 106.3(19) yes
C23 . C24 . H131 . 126.243 no
C25 . C24 . H131 . 127.476 no
C24 . C25 . C26 . 124.2(20) yes
C24 . C25 . N21 . 108.0(19) yes
C26 . C25 . N21 . 127.7(19) yes
C25 . C26 . H151 . 109.449 no
C25 . C26 . H152 . 111.254 no
H151 . C26 . H152 . 106.623 no
C25 . C26 . H153 . 111.643 no
H151 . C26 . H153 . 107.975 no
H152 . C26 . H153 . 109.716 no
C23 . C27 . H161 . 113.610 no
C23 . C27 . H162 . 114.581 no
H161 . C27 . H162 . 106.392 no
C23 . C27 . H163 . 110.740 no
H161 . C27 . H163 . 106.393 no
H162 . C27 . H163 . 104.398 no
N12 . C13 . C14 . 105.8(19) yes
N12 . C13 . C17 . 128(2) yes
C14 . C13 . C17 . 127(2) yes
C13 . C14 . C15 . 106.8(19) yes
C13 . C14 . H181 . 128.596 no
C15 . C14 . H181 . 124.551 no
C14 . C15 . N11 . 109.1(20) yes
C14 . C15 . C16 . 128.2(20) yes
N11 . C15 . C16 . 122.7(20) yes
C13 . C17 . H201 . 112.230 no
C13 . C17 . H202 . 111.759 no
H201 . C17 . H202 . 108.967 no
C13 . C17 . H203 . 108.484 no
H201 . C17 . H203 . 108.869 no
H202 . C17 . H203 . 106.323 no
Mo1 . O2 . P1 . 143.7(9) yes
O2 . P1 . C43 . 106.3(9) yes
O2 . P1 . C42 . 113.2(11) yes
C43 . P1 . C42 . 107.3(13) yes
O2 . P1 . C41 . 113.8(11) yes
C43 . P1 . C41 . 107.9(12) yes
C42 . P1 . C41 . 108.1(16) yes
P1 . C43 . C44 . 121.6(19) yes
P1 . C43 . C48 . 119.9(17) yes
C44 . C43 . C48 . 118(2) yes
C43 . C44 . C45 . 117(3) yes
C43 . C44 . H241 . 120.611 no
C45 . C44 . H241 . 122.060 no
P1 . C42 . H251 . 111.614 no
P1 . C42 . H252 . 110.914 no
H251 . C42 . H252 . 111.127 no
P1 . C42 . H253 . 107.346 no
H251 . C42 . H253 . 108.232 no
H252 . C42 . H253 . 107.402 no
C3 . C4 . C5 . 120(3) yes
C3 . C4 . H271 . 121.928 no
C5 . C4 . H271 . 118.361 no
C4 . C3 . C2 . 116(3) yes
C4 . C3 . H281 . 123.030 no
C2 . C3 . H281 . 120.508 no
C3 . C2 . C1 . 123(4) yes
C3 . C2 . H291 . 117.957 no
C1 . C2 . H291 . 119.053 no
C4 . C5 . C6 . 120(4) yes
C4 . C5 . H301 . 122.105 no
C6 . C5 . H301 . 118.172 no
Mo1 . N21 . N22 . 120.7(12) yes
Mo1 . N21 . C25 . 129.6(13) yes
N22 . N21 . C25 . 108.7(18) yes
C15 . C16 . H221 . 110.599 no
C15 . C16 . H222 . 109.681 no
H221 . C16 . H222 . 107.848 no
C15 . C16 . H223 . 110.266 no
H221 . C16 . H223 . 108.715 no
H222 . C16 . H223 . 109.688 no
C43 . C48 . C47 . 121(2) yes
C43 . C48 . H61 . 118.570 no
C47 . C48 . H61 . 120.628 no
C44 . C45 . C46 . 124(2) yes
C44 . C45 . H71 . 117.148 no
C46 . C45 . H71 . 119.285 no
N32 . C33 . C34 . 110(2) yes
N32 . C33 . C37 . 118(2) yes
C34 . C33 . C37 . 132(2) yes
C45 . C46 . C47 . 119(3) yes
C45 . C46 . H11 . 118.927 no
C47 . C46 . H11 . 122.321 no
C33 . C37 . H211 . 110.431 no
C33 . C37 . H212 . 110.226 no
H211 . C37 . H212 . 108.806 no
C33 . C37 . H213 . 111.241 no
H211 . C37 . H213 . 108.274 no
H212 . C37 . H213 . 107.777 no
C46 . C47 . C48 . 121(3) yes
C46 . C47 . H111 . 119.609 no
C48 . C47 . H111 . 119.498 no
P1 . C41 . H21 . 111.538 no
P1 . C41 . H22 . 111.068 no
H21 . C41 . H22 . 109.116 no
P1 . C41 . H23 . 110.326 no
H21 . C41 . H23 . 107.530 no
H22 . C41 . H23 . 107.099 no
C5 . C6 . C1 . 125(4) yes
C5 . C6 . H31 . 116.654 no
C1 . C6 . H31 . 117.998 no
C2 . C1 . C6 . 115(3) yes
C2 . C1 . H41 . 119.645 no
C6 . C1 . H41 . 125.001 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 . O1 . 1.910(17) yes
Mo1 . N11 . 2.113(18) yes
Mo1 . N31 . 2.382(16) yes
Mo1 . O2 . 2.140(12) yes
Mo1 . Cl1 . 2.340(8) yes
Mo1 . N21 . 2.184(19) yes
N11 . N12 . 1.40(2) yes
N11 . C15 . 1.36(3) yes
N12 . B1 . 1.56(3) yes
N12 . C13 . 1.32(2) yes
B1 . N32 . 1.55(3) yes
B1 . N22 . 1.55(3) yes
B1 . H51 . 1.011 no
N32 . N31 . 1.39(2) yes
N32 . C33 . 1.37(3) yes
N31 . C35 . 1.33(3) yes
C35 . C34 . 1.36(3) yes
C35 . C36 . 1.51(3) yes
C34 . C33 . 1.35(3) yes
C34 . H91 . 1.012 no
C36 . H101 . 1.007 no
C36 . H102 . 1.004 no
C36 . H103 . 1.007 no
N22 . C23 . 1.34(3) yes
N22 . N21 . 1.33(2) yes
C23 . C24 . 1.36(3) yes
C23 . C27 . 1.52(4) yes
C24 . C25 . 1.41(3) yes
C24 . H131 . 1.019 no
C25 . C26 . 1.47(3) yes
C25 . N21 . 1.30(2) yes
C26 . H151 . 1.029 no
C26 . H152 . 1.007 no
C26 . H153 . 0.990 no
C27 . H161 . 1.006 no
C27 . H162 . 1.033 no
C27 . H163 . 1.033 no
C13 . C14 . 1.42(3) yes
C13 . C17 . 1.47(3) yes
C14 . C15 . 1.41(3) yes
C14 . H181 . 1.017 no
C15 . C16 . 1.46(3) yes
C17 . H201 . 0.987 no
C17 . H202 . 1.020 no
C17 . H203 . 1.021 no
O2 . P1 . 1.471(15) yes
P1 . C43 . 1.79(2) yes
P1 . C42 . 1.78(3) yes
P1 . C41 . 1.79(2) yes
C43 . C44 . 1.40(3) yes
C43 . C48 . 1.40(3) yes
C44 . C45 . 1.38(4) yes
C44 . H241 . 1.027 no
C42 . H251 . 0.985 no
C42 . H252 . 0.995 no
C42 . H253 . 1.031 no
C4 . C3 . 1.37(5) yes
C4 . C5 . 1.33(5) yes
C4 . H271 . 1.028 no
C3 . C2 . 1.35(5) yes
C3 . H281 . 1.030 no
C2 . C1 . 1.37(5) yes
C2 . H291 . 1.034 no
C5 . C6 . 1.30(5) yes
C5 . H301 . 1.023 no
C16 . H221 . 1.016 no
C16 . H222 . 1.004 no
C16 . H223 . 0.993 no
C48 . C47 . 1.34(3) yes
C48 . H61 . 1.019 no
C45 . C46 . 1.33(4) yes
C45 . H71 . 1.017 no
C33 . C37 . 1.52(4) yes
C46 . C47 . 1.36(4) yes
C46 . H11 . 1.028 no
C37 . H211 . 1.001 no
C37 . H212 . 1.007 no
C37 . H213 . 1.014 no
C47 . H111 . 1.035 no
C41 . H21 . 0.999 no
C41 . H22 . 1.005 no
C41 . H23 . 1.025 no
C6 . C1 . 1.29(5) yes
C6 . H31 . 1.022 no
C1 . H41 . 1.023 no
