#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/25/4302575.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_4302575
loop_
_publ_author_name
'Partha Basu'
'Victor N. Nemykin'
'Raghvendra S. Sengar'
_publ_contact_author_address
;                                                                               
Department of Chemistry and Biochemistry
Duquesne University
Pittsburgh, PA 15282
;
_publ_contact_author_email       basu@duq.edu
_publ_contact_author_fax         '1412 396 5683'
_publ_contact_author_name        'Partha Basu'
_publ_contact_author_phone       '1412 396 6345'
_publ_section_title
;
Substituent Effect on Oxygen Atom Transfer Reactivity from Oxomolybdenum
Centers: Synthesis, Structure, Electrochemistry, and Mechanism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6303
_journal_page_last               6313
_journal_paper_doi               10.1021/ic900579s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C30 H38 B1 Mo1 N7 O3 S1'
_chemical_formula_sum            'C30 H38 B Mo N7 O3 S'
_chemical_formula_weight         683.49
_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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             09-01-25
_audit_creation_method           CRYSTALS_ver_12.85
_audit_update_record
;
2009-02-25 # Formatted by publCIF
;
_cell_angle_alpha                96.732(11)
_cell_angle_beta                 113.826(10)
_cell_angle_gamma                81.333(11)
_cell_formula_units_Z            2
_cell_length_a                   12.4168(17)
_cell_length_b                   13.7887(18)
_cell_length_c                   10.5214(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1625.9(4)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_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      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Serial
_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       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7480
_diffrn_reflns_theta_full        27.512
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.518
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.80
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001236
_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: 
 71.3 92.1 43.3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0683
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0652
_reflns_limit_h_max              14
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                6782
_reflns_number_total             7479
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0331
_oxford_refine_ls_scale          1.448(3)
_oxford_reflns_number_all        7479
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic900579s_si_001_3.cif
_cod_data_source_block           Tp*MoO2(S-p-NHCOMeC6H4)
_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 H38 B1 Mo1 N7 O3 S1'
_cod_database_code               4302575
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
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Mo1 Mo 0.366929(18) 0.278163(14) 0.70252(2) 0.0378 1.0000 Uani . . . . . . .
O1 O 0.33971(17) 0.15852(12) 0.65569(18) 0.0490 1.0000 Uani . . . . . . .
O2 O 0.51478(16) 0.26923(14) 0.7976(2) 0.0567 1.0000 Uani . . . . . . .
N31 N 0.31835(18) 0.28354(14) 0.88056(19) 0.0423 1.0000 Uani . . . . . . .
N32 N 0.23889(18) 0.35432(14) 0.9070(2) 0.0423 1.0000 Uani . . . . . . .
B1 B 0.1753(3) 0.4376(2) 0.8060(3) 0.0438 1.0000 Uani . . . . . . .
N12 N 0.27082(19) 0.49347(14) 0.8028(2) 0.0443 1.0000 Uani . . . . . . .
N11 N 0.35835(18) 0.44314(14) 0.7632(2) 0.0444 1.0000 Uani . . . . . . .
C13 C 0.4384(3) 0.50629(19) 0.7873(3) 0.0528 1.0000 Uani . . . . . . .
C12 C 0.4024(3) 0.5953(2) 0.8420(3) 0.0625 1.0000 Uani . . . . . . .
C11 C 0.2986(3) 0.58571(18) 0.8518(3) 0.0528 1.0000 Uani . . . . . . .
C14 C 0.2234(3) 0.6589(2) 0.9065(3) 0.0727 1.0000 Uani . . . . . . .
C15 C 0.5483(3) 0.4801(2) 0.7606(4) 0.0709 1.0000 Uani . . . . . . .
N22 N 0.10617(17) 0.39047(14) 0.66163(19) 0.0402 1.0000 Uani . . . . . . .
N21 N 0.16498(17) 0.32055(14) 0.60114(19) 0.0408 1.0000 Uani . . . . . . .
C23 C 0.0817(2) 0.28264(19) 0.4862(2) 0.0451 1.0000 Uani . . . . . . .
C22 C -0.0293(2) 0.3289(2) 0.4732(3) 0.0507 1.0000 Uani . . . . . . .
C21 C -0.0107(2) 0.39578(19) 0.5849(3) 0.0458 1.0000 Uani . . . . . . .
C24 C -0.1005(3) 0.4657(2) 0.6210(3) 0.0649 1.0000 Uani . . . . . . .
C25 C 0.1080(3) 0.2036(2) 0.3896(3) 0.0620 1.0000 Uani . . . . . . .
C31 C 0.2339(2) 0.33765(19) 1.0281(2) 0.0472 1.0000 Uani . . . . . . .
C32 C 0.3096(2) 0.2547(2) 1.0784(3) 0.0519 1.0000 Uani . . . . . . .
C33 C 0.3615(2) 0.22225(18) 0.9854(2) 0.0457 1.0000 Uani . . . . . . .
C35 C 0.4519(3) 0.1364(2) 0.9920(3) 0.0620 1.0000 Uani . . . . . . .
C34 C 0.1576(3) 0.4024(2) 1.0895(3) 0.0667 1.0000 Uani . . . . . . .
S1 S 0.36010(6) 0.33096(5) 0.48827(7) 0.0496 1.0000 Uani . . . . . . .
C41 C 0.4677(2) 0.24499(17) 0.4512(2) 0.0413 1.0000 Uani . . . . . . .
C46 C 0.4571(2) 0.14499(18) 0.4302(3) 0.0461 1.0000 Uani . . . . . . .
C45 C 0.5376(2) 0.08085(18) 0.3933(3) 0.0454 1.0000 Uani . . . . . . .
C44 C 0.6304(2) 0.11457(18) 0.3759(2) 0.0429 1.0000 Uani . . . . . . .
N41 N 0.7117(2) 0.04331(16) 0.3448(2) 0.0523 1.0000 Uani . . . . . . .
C47 C 0.8033(3) 0.0562(2) 0.3119(4) 0.0638 1.0000 Uani . . . . . . .
O41 O 0.8235(3) 0.13550(18) 0.2955(4) 0.1057 1.0000 Uani . . . . . . .
C48 C 0.8770(3) -0.0382(3) 0.2948(4) 0.0881 1.0000 Uani . . . . . . .
C43 C 0.6398(2) 0.21479(19) 0.3935(3) 0.0499 1.0000 Uani . . . . . . .
C42 C 0.5591(2) 0.27875(18) 0.4319(3) 0.0483 1.0000 Uani . . . . . . .
C55 C -0.1385(4) 0.2123(4) 0.7418(5) 0.1180 1.0000 Uani . . . . . . .
C56 C -0.2157(4) 0.1557(4) 0.7566(4) 0.1056 1.0000 Uani . . . . . . .
C51 C -0.1864(3) 0.1097(3) 0.8756(4) 0.0750 1.0000 Uani . . . . . . .
C52 C -0.0777(3) 0.1219(3) 0.9802(4) 0.0803 1.0000 Uani . . . . . . .
C53 C -0.0021(3) 0.1774(3) 0.9654(4) 0.0858 1.0000 Uani . . . . . . .
C54 C -0.0333(4) 0.2226(3) 0.8441(4) 0.0933 1.0000 Uani . . . . . . .
C57 C -0.2704(4) 0.0491(4) 0.8908(5) 0.1173 1.0000 Uani . . . . . . .
H121 H 0.4439 0.6505 0.8691 0.0732 1.0000 Uiso R . . . . . .
H141 H 0.2505 0.7210 0.9191 0.1057 1.0000 Uiso R . . . . . .
H142 H 0.2277 0.6401 0.9925 0.1062 1.0000 Uiso R . . . . . .
H143 H 0.1429 0.6629 0.8444 0.1049 1.0000 Uiso R . . . . . .
H151 H 0.5936 0.5341 0.7868 0.1080 1.0000 Uiso R . . . . . .
H152 H 0.5969 0.4255 0.8130 0.1084 1.0000 Uiso R . . . . . .
H153 H 0.5293 0.4619 0.6665 0.1080 1.0000 Uiso R . . . . . .
H221 H -0.1008 0.3160 0.4042 0.0606 1.0000 Uiso R . . . . . .
H241 H -0.1781 0.4603 0.5515 0.0982 1.0000 Uiso R . . . . . .
H242 H -0.0995 0.4518 0.7072 0.0979 1.0000 Uiso R . . . . . .
H243 H -0.0838 0.5322 0.6310 0.0984 1.0000 Uiso R . . . . . .
H251 H 0.0369 0.1818 0.3235 0.0929 1.0000 Uiso R . . . . . .
H252 H 0.1583 0.1483 0.4385 0.0936 1.0000 Uiso R . . . . . .
H253 H 0.1497 0.2277 0.3457 0.0937 1.0000 Uiso R . . . . . .
H321 H 0.3236 0.2263 1.1578 0.0628 1.0000 Uiso R . . . . . .
H351 H 0.4707 0.1010 1.0693 0.0909 1.0000 Uiso R . . . . . .
H352 H 0.5252 0.1537 0.9981 0.0909 1.0000 Uiso R . . . . . .
H353 H 0.4230 0.0916 0.9128 0.0912 1.0000 Uiso R . . . . . .
H341 H 0.1737 0.3837 1.1783 0.1041 1.0000 Uiso R . . . . . .
H342 H 0.1737 0.4681 1.1002 0.1038 1.0000 Uiso R . . . . . .
H343 H 0.0752 0.3993 1.0328 0.1032 1.0000 Uiso R . . . . . .
H461 H 0.3934 0.1203 0.4388 0.0580 1.0000 Uiso R . . . . . .
H451 H 0.5289 0.0151 0.3787 0.0579 1.0000 Uiso R . . . . . .
H481 H 0.9453 -0.0248 0.2838 0.1481 1.0000 Uiso R . . . . . .
H482 H 0.9044 -0.0732 0.3759 0.1481 1.0000 Uiso R . . . . . .
H483 H 0.8316 -0.0793 0.2186 0.1484 1.0000 Uiso R . . . . . .
H431 H 0.7012 0.2376 0.3819 0.0640 1.0000 Uiso R . . . . . .
H421 H 0.5658 0.3467 0.4450 0.0608 1.0000 Uiso R . . . . . .
H551 H -0.1606 0.2452 0.6597 0.1396 1.0000 Uiso R . . . . . .
H561 H -0.2901 0.1486 0.6848 0.1195 1.0000 Uiso R . . . . . .
H521 H -0.0555 0.0896 1.0611 0.0921 1.0000 Uiso R . . . . . .
H531 H 0.0738 0.1849 1.0393 0.0974 1.0000 Uiso R . . . . . .
H541 H 0.0206 0.2626 0.8349 0.1136 1.0000 Uiso R . . . . . .
H571 H -0.2463 0.0336 0.9840 0.1838 1.0000 Uiso R . . . . . .
H572 H -0.3500 0.0801 0.8545 0.1850 1.0000 Uiso R . . . . . .
H573 H -0.2667 -0.0127 0.8388 0.1840 1.0000 Uiso R . . . . . .
H1 H 0.7000 -0.0170 0.3448 0.0500 1.0000 Uiso R . . . . . .
H2 H 0.1126 0.4876 0.8438 0.0500 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'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 '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'
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 . O2 . 103.43(9) yes
O1 . Mo1 . N31 . 92.97(8) yes
O2 . Mo1 . N31 . 95.27(9) yes
O1 . Mo1 . N11 . 166.33(8) yes
O2 . Mo1 . N11 . 88.43(9) yes
N31 . Mo1 . N11 . 78.99(7) yes
O1 . Mo1 . N21 . 87.31(8) yes
O2 . Mo1 . N21 . 167.98(8) yes
N31 . Mo1 . N21 . 78.56(7) yes
N11 . Mo1 . N21 . 80.30(7) yes
O1 . Mo1 . S1 . 101.13(6) yes
O2 . Mo1 . S1 . 99.99(7) yes
N31 . Mo1 . S1 . 156.13(5) yes
N11 . Mo1 . S1 . 83.17(6) yes
N21 . Mo1 . S1 . 82.92(5) yes
Mo1 . N31 . N32 . 124.45(14) yes
Mo1 . N31 . C33 . 127.80(16) yes
N32 . N31 . C33 . 107.71(19) yes
N31 . N32 . B1 . 120.20(18) yes
N31 . N32 . C31 . 108.73(19) yes
B1 . N32 . C31 . 131.0(2) yes
N32 . B1 . N12 . 107.2(2) yes
N32 . B1 . N22 . 108.25(19) yes
N12 . B1 . N22 . 110.9(2) yes
N32 . B1 . H2 . 109.9 no
N12 . B1 . H2 . 110.8 no
N22 . B1 . H2 . 109.8 no
B1 . N12 . N11 . 119.03(19) yes
B1 . N12 . C11 . 131.1(2) yes
N11 . N12 . C11 . 109.1(2) yes
Mo1 . N11 . N12 . 122.80(15) yes
Mo1 . N11 . C13 . 130.11(18) yes
N12 . N11 . C13 . 106.5(2) yes
N11 . C13 . C12 . 109.3(3) yes
N11 . C13 . C15 . 123.5(3) yes
C12 . C13 . C15 . 127.1(3) yes
C13 . C12 . C11 . 107.2(2) yes
C13 . C12 . H121 . 125.5 no
C11 . C12 . H121 . 127.3 no
C12 . C11 . N12 . 107.9(2) yes
C12 . C11 . C14 . 129.3(3) yes
N12 . C11 . C14 . 122.8(3) yes
C11 . C14 . H141 . 108.8 no
C11 . C14 . H142 . 110.4 no
H141 . C14 . H142 . 109.8 no
C11 . C14 . H143 . 111.3 no
H141 . C14 . H143 . 109.3 no
H142 . C14 . H143 . 107.2 no
C13 . C15 . H151 . 110.5 no
C13 . C15 . H152 . 111.2 no
H151 . C15 . H152 . 108.0 no
C13 . C15 . H153 . 110.2 no
H151 . C15 . H153 . 109.3 no
H152 . C15 . H153 . 107.7 no
B1 . N22 . N21 . 119.18(19) yes
B1 . N22 . C21 . 130.6(2) yes
N21 . N22 . C21 . 109.60(19) yes
Mo1 . N21 . N22 . 122.35(14) yes
Mo1 . N21 . C23 . 130.93(16) yes
N22 . N21 . C23 . 106.56(19) yes
N21 . C23 . C22 . 109.3(2) yes
N21 . C23 . C25 . 124.0(2) yes
C22 . C23 . C25 . 126.7(2) yes
C23 . C22 . C21 . 106.3(2) yes
C23 . C22 . H221 . 126.5 no
C21 . C22 . H221 . 127.1 no
C22 . C21 . N22 . 108.2(2) yes
C22 . C21 . C24 . 128.4(2) yes
N22 . C21 . C24 . 123.4(2) yes
C21 . C24 . H241 . 110.6 no
C21 . C24 . H242 . 110.3 no
H241 . C24 . H242 . 108.4 no
C21 . C24 . H243 . 111.8 no
H241 . C24 . H243 . 109.2 no
H242 . C24 . H243 . 106.3 no
C23 . C25 . H251 . 110.0 no
C23 . C25 . H252 . 111.9 no
H251 . C25 . H252 . 108.8 no
C23 . C25 . H253 . 109.3 no
H251 . C25 . H253 . 110.7 no
H252 . C25 . H253 . 106.1 no
N32 . C31 . C32 . 108.0(2) yes
N32 . C31 . C34 . 122.9(2) yes
C32 . C31 . C34 . 129.1(2) yes
C31 . C32 . C33 . 107.1(2) yes
C31 . C32 . H321 . 127.1 no
C33 . C32 . H321 . 125.8 no
C32 . C33 . N31 . 108.4(2) yes
C32 . C33 . C35 . 128.9(2) yes
N31 . C33 . C35 . 122.6(2) yes
C33 . C35 . H351 . 111.8 no
C33 . C35 . H352 . 113.9 no
H351 . C35 . H352 . 105.5 no
C33 . C35 . H353 . 110.9 no
H351 . C35 . H353 . 106.3 no
H352 . C35 . H353 . 108.1 no
C31 . C34 . H341 . 110.0 no
C31 . C34 . H342 . 110.9 no
H341 . C34 . H342 . 106.5 no
C31 . C34 . H343 . 111.3 no
H341 . C34 . H343 . 109.1 no
H342 . C34 . H343 . 108.9 no
Mo1 . S1 . C41 . 103.27(8) yes
S1 . C41 . C46 . 121.52(19) yes
S1 . C41 . C42 . 119.55(19) yes
C46 . C41 . C42 . 118.7(2) yes
C41 . C46 . C45 . 120.3(2) yes
C41 . C46 . H461 . 120.4 no
C45 . C46 . H461 . 119.3 no
C46 . C45 . C44 . 121.0(2) yes
C46 . C45 . H451 . 119.3 no
C44 . C45 . H451 . 119.7 no
C45 . C44 . N41 . 117.0(2) yes
C45 . C44 . C43 . 119.0(2) yes
N41 . C44 . C43 . 124.0(2) yes
C44 . N41 . C47 . 129.0(2) yes
C44 . N41 . H1 . 115.0 no
C47 . N41 . H1 . 116.0 no
N41 . C47 . O41 . 123.3(3) yes
N41 . C47 . C48 . 114.0(3) yes
O41 . C47 . C48 . 122.6(3) yes
C47 . C48 . H481 . 110.7 no
C47 . C48 . H482 . 109.8 no
H481 . C48 . H482 . 106.5 no
C47 . C48 . H483 . 111.2 no
H481 . C48 . H483 . 110.8 no
H482 . C48 . H483 . 107.7 no
C44 . C43 . C42 . 119.7(2) yes
C44 . C43 . H431 . 119.3 no
C42 . C43 . H431 . 121.0 no
C43 . C42 . C41 . 121.3(2) yes
C43 . C42 . H421 . 119.9 no
C41 . C42 . H421 . 118.8 no
C56 . C55 . C54 . 120.6(4) yes
C56 . C55 . H551 . 120.4 no
C54 . C55 . H551 . 118.9 no
C55 . C56 . C51 . 121.2(4) yes
C55 . C56 . H561 . 120.8 no
C51 . C56 . H561 . 118.0 no
C56 . C51 . C52 . 117.3(4) yes
C56 . C51 . C57 . 120.8(4) yes
C52 . C51 . C57 . 121.9(4) yes
C51 . C52 . C53 . 121.4(4) yes
C51 . C52 . H521 . 118.3 no
C53 . C52 . H521 . 120.3 no
C52 . C53 . C54 . 120.3(4) yes
C52 . C53 . H531 . 120.5 no
C54 . C53 . H531 . 119.3 no
C53 . C54 . C55 . 119.2(4) yes
C53 . C54 . H541 . 119.7 no
C55 . C54 . H541 . 121.0 no
C51 . C57 . H571 . 111.3 no
C51 . C57 . H572 . 111.7 no
H571 . C57 . H572 . 111.6 no
C51 . C57 . H573 . 107.5 no
H571 . C57 . H573 . 105.9 no
H572 . C57 . H573 . 108.6 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 . 1.7092(17) yes
Mo1 . O2 . 1.6920(18) yes
Mo1 . N31 . 2.1783(19) yes
Mo1 . N11 . 2.288(2) yes
Mo1 . N21 . 2.305(2) yes
Mo1 . S1 . 2.4145(7) yes
N31 . N32 . 1.368(3) yes
N31 . C33 . 1.350(3) yes
N32 . B1 . 1.551(3) yes
N32 . C31 . 1.348(3) yes
B1 . N12 . 1.521(4) yes
B1 . N22 . 1.533(3) yes
B1 . H2 . 1.124 no
N12 . N11 . 1.381(3) yes
N12 . C11 . 1.355(3) yes
N11 . C13 . 1.347(3) yes
C13 . C12 . 1.384(4) yes
C13 . C15 . 1.486(4) yes
C12 . C11 . 1.360(4) yes
C12 . H121 . 0.936 no
C11 . C14 . 1.496(4) yes
C14 . H141 . 0.943 no
C14 . H142 . 0.949 no
C14 . H143 . 0.945 no
C15 . H151 . 0.949 no
C15 . H152 . 0.962 no
C15 . H153 . 0.933 no
N22 . N21 . 1.374(2) yes
N22 . C21 . 1.341(3) yes
N21 . C23 . 1.345(3) yes
C23 . C22 . 1.388(3) yes
C23 . C25 . 1.493(3) yes
C22 . C21 . 1.370(4) yes
C22 . H221 . 0.918 no
C21 . C24 . 1.500(3) yes
C24 . H241 . 0.953 no
C24 . H242 . 0.944 no
C24 . H243 . 0.954 no
C25 . H251 . 0.942 no
C25 . H252 . 0.962 no
C25 . H253 . 0.935 no
C31 . C32 . 1.373(4) yes
C31 . C34 . 1.489(4) yes
C32 . C33 . 1.376(3) yes
C32 . H321 . 0.907 no
C33 . C35 . 1.491(3) yes
C35 . H351 . 0.928 no
C35 . H352 . 0.951 no
C35 . H353 . 0.954 no
C34 . H341 . 0.932 no
C34 . H342 . 0.941 no
C34 . H343 . 0.958 no
S1 . C41 . 1.783(2) yes
C41 . C46 . 1.388(3) yes
C41 . C42 . 1.382(3) yes
C46 . C45 . 1.379(3) yes
C46 . H461 . 0.946 no
C45 . C44 . 1.389(3) yes
C45 . H451 . 0.917 no
C44 . N41 . 1.408(3) yes
C44 . C43 . 1.389(3) yes
N41 . C47 . 1.356(3) yes
N41 . H1 . 0.866 no
C47 . O41 . 1.204(4) yes
C47 . C48 . 1.511(4) yes
C48 . H481 . 0.947 no
C48 . H482 . 0.943 no
C48 . H483 . 0.953 no
C43 . C42 . 1.388(3) yes
C43 . H431 . 0.922 no
C42 . H421 . 0.943 no
C55 . C56 . 1.388(6) yes
C55 . C54 . 1.330(6) yes
C55 . H551 . 0.944 no
C56 . C51 . 1.360(5) yes
C56 . H561 . 0.938 no
C51 . C52 . 1.374(5) yes
C51 . C57 . 1.498(5) yes
C52 . C53 . 1.362(5) yes
C52 . H521 . 0.928 no
C53 . C54 . 1.372(5) yes
C53 . H531 . 0.960 no
C54 . H541 . 0.968 no
C57 . H571 . 0.943 no
C57 . H572 . 0.955 no
C57 . H573 . 0.962 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C15 . H152 . O2 . 121 0.96 2.48 3.088(5) yes
C25 . H252 . O1 . 125 0.96 2.49 3.141(5) yes
C43 . H431 . O41 . 121 0.92 2.30 2.888(5) yes
N41 . H1 . O1 2_656 176 0.87 2.08 2.946(5) yes
