#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/25/4302573.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_4302573
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         'C22 H29 B1 Mo1 N6 O3 S1'
_chemical_formula_sum            'C22 H29 B Mo N6 O3 S'
_chemical_formula_weight         564.33
_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                96.21(2)
_cell_angle_beta                 104.05(2)
_cell_angle_gamma                88.57(3)
_cell_formula_units_Z            2
_cell_length_a                   10.993(4)
_cell_length_b                   12.151(4)
_cell_length_c                   9.892(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1274.3(7)
_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       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7418
_diffrn_reflns_theta_full        29.995
_diffrn_reflns_theta_max         29.995
_diffrn_reflns_theta_min         2.546
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1869
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000166
_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: 
 23.0 18.2 13.3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2140
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1141
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3362
_reflns_number_total             7417
_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   0.0608
_oxford_refine_ls_scale          0.4164(6)
_oxford_reflns_number_all        7401
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic900579s_si_001_1.cif
_cod_data_source_block           Tp*MoO2(S-p-OMeC6H4)
_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_cell_volume        1274.2(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C22 H29 B1 Mo1 N6 O3 S1'
_cod_database_code               4302573
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 0.23379(7) 0.31635(6) 0.07379(8) 0.0360 1.0000 Uani . . . . . . .
S1 S 0.1838(2) 0.16545(17) 0.1919(2) 0.0475 1.0000 Uani . . . . . . .
N32 N 0.3751(6) 0.3436(5) -0.1645(6) 0.0397 1.0000 Uani . . . . . . .
O2 O 0.3087(5) 0.4019(4) 0.2150(5) 0.0479 1.0000 Uani . . . . . . .
O1 O 0.0890(4) 0.3726(4) 0.0305(6) 0.0468 1.0000 Uani . . . . . . .
N31 N 0.3076(6) 0.3966(5) -0.0735(6) 0.0423 1.0000 Uani . . . . . . .
N22 N 0.2616(6) 0.1626(5) -0.2110(6) 0.0379 1.0000 Uani . . . . . . .
N21 N 0.1793(5) 0.1913(5) -0.1262(6) 0.0415 1.0000 Uani . . . . . . .
C41 C 0.0969(6) 0.2350(6) 0.3042(8) 0.0340 1.0000 Uani . . . . . . .
O3 O -0.1144(6) 0.3718(6) 0.5779(7) 0.0780 1.0000 Uani . . . . . . .
C13 C 0.5118(7) 0.1917(7) 0.1969(8) 0.0443 1.0000 Uani . . . . . . .
C21 C 0.2050(7) 0.0900(6) -0.3208(7) 0.0410 1.0000 Uani . . . . . . .
N11 N 0.4240(6) 0.2207(5) 0.0870(6) 0.0414 1.0000 Uani . . . . . . .
C43 C 0.0877(8) 0.3445(8) 0.5225(9) 0.0549 1.0000 Uani . . . . . . .
C23 C 0.0723(7) 0.1347(7) -0.1880(8) 0.0421 1.0000 Uani . . . . . . .
C32 C 0.3739(9) 0.5225(7) -0.1860(9) 0.0575 1.0000 Uani . . . . . . .
C44 C -0.0387(8) 0.3295(7) 0.4933(9) 0.0513 1.0000 Uani . . . . . . .
C12 C 0.6077(8) 0.1353(6) 0.1473(9) 0.0470 1.0000 Uani . . . . . . .
C35 C 0.2441(9) 0.5883(7) -0.0068(9) 0.0592 1.0000 Uani . . . . . . .
C15 C 0.5045(8) 0.2194(8) 0.3451(9) 0.0585 1.0000 Uani . . . . . . .
C42 C 0.1547(8) 0.2966(7) 0.4276(9) 0.0548 1.0000 Uani . . . . . . .
C33 C 0.3093(8) 0.5048(7) -0.0888(8) 0.0472 1.0000 Uani . . . . . . .
C22 C 0.0866(8) 0.0712(7) -0.3073(8) 0.0521 1.0000 Uani . . . . . . .
N12 N 0.4639(6) 0.1847(5) -0.0321(6) 0.0393 1.0000 Uani . . . . . . .
C47 C -0.0574(11) 0.4356(9) 0.7052(10) 0.0815 1.0000 Uani . . . . . . .
C34 C 0.4878(9) 0.3925(8) -0.3403(9) 0.0662 1.0000 Uani . . . . . . .
C31 C 0.4130(8) 0.4205(7) -0.2327(8) 0.0471 1.0000 Uani . . . . . . .
C11 C 0.5761(7) 0.1327(7) 0.0060(8) 0.0423 1.0000 Uani . . . . . . .
C14 C 0.6461(8) 0.0833(8) -0.0986(10) 0.0619 1.0000 Uani . . . . . . .
C25 C -0.0428(8) 0.1458(8) -0.1318(10) 0.0677 1.0000 Uani . . . . . . .
B1 B 0.3903(9) 0.2162(8) -0.1743(9) 0.0425 1.0000 Uani . . . . . . .
C45 C -0.0994(9) 0.2706(9) 0.3692(10) 0.0675 1.0000 Uani . . . . . . .
C24 C 0.2696(9) 0.0437(8) -0.4319(8) 0.0591 1.0000 Uani . . . . . . .
C46 C -0.0313(8) 0.2231(7) 0.2771(9) 0.0576 1.0000 Uani . . . . . . .
H431 H 0.1293 0.3860 0.6041 0.0652 1.0000 Uiso R . . . . . .
H321 H 0.3884 0.5907 -0.2149 0.0690 1.0000 Uiso R . . . . . .
H121 H 0.6795 0.1054 0.2017 0.0561 1.0000 Uiso R . . . . . .
H351 H 0.2564 0.6613 -0.0294 0.0900 1.0000 Uiso R . . . . . .
H352 H 0.2774 0.5843 0.0921 0.0901 1.0000 Uiso R . . . . . .
H353 H 0.1562 0.5720 -0.0302 0.0902 1.0000 Uiso R . . . . . .
H151 H 0.5869 0.2212 0.4057 0.0851 1.0000 Uiso R . . . . . .
H152 H 0.4655 0.2903 0.3552 0.0850 1.0000 Uiso R . . . . . .
H153 H 0.4553 0.1645 0.3701 0.0850 1.0000 Uiso R . . . . . .
H421 H 0.2406 0.3070 0.4483 0.0642 1.0000 Uiso R . . . . . .
H221 H 0.0275 0.0239 -0.3670 0.0589 1.0000 Uiso R . . . . . .
H471 H -0.1217 0.4671 0.7477 0.1249 1.0000 Uiso R . . . . . .
H472 H -0.0070 0.4938 0.6875 0.1250 1.0000 Uiso R . . . . . .
H473 H -0.0052 0.3884 0.7676 0.1250 1.0000 Uiso R . . . . . .
H341 H 0.5052 0.4584 -0.3766 0.1021 1.0000 Uiso R . . . . . .
H342 H 0.5650 0.3580 -0.2984 0.1021 1.0000 Uiso R . . . . . .
H343 H 0.4409 0.3427 -0.4152 0.1021 1.0000 Uiso R . . . . . .
H141 H 0.5921 0.0760 -0.1910 0.0932 1.0000 Uiso R . . . . . .
H142 H 0.7148 0.1300 -0.0984 0.0932 1.0000 Uiso R . . . . . .
H143 H 0.6777 0.0116 -0.0761 0.0935 1.0000 Uiso R . . . . . .
H251 H -0.1136 0.1161 -0.2021 0.1021 1.0000 Uiso R . . . . . .
H252 H -0.0574 0.2221 -0.1047 0.1021 1.0000 Uiso R . . . . . .
H253 H -0.0306 0.1052 -0.0516 0.1021 1.0000 Uiso R . . . . . .
H451 H -0.1862 0.2632 0.3472 0.0802 1.0000 Uiso R . . . . . .
H241 H 0.2237 -0.0189 -0.4853 0.0869 1.0000 Uiso R . . . . . .
H242 H 0.2729 0.0988 -0.4931 0.0870 1.0000 Uiso R . . . . . .
H243 H 0.3528 0.0209 -0.3896 0.0870 1.0000 Uiso R . . . . . .
H461 H -0.0732 0.1824 0.1944 0.0680 1.0000 Uiso R . . . . . .
H1 H 0.4439 0.1890 -0.2514 0.0349 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'
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'
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'
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'
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'
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
S1 . Mo1 . O2 . 99.6(2) yes
S1 . Mo1 . O1 . 98.3(2) yes
O2 . Mo1 . O1 . 103.2(3) yes
S1 . Mo1 . N31 . 157.53(17) yes
O2 . Mo1 . N31 . 94.4(3) yes
O1 . Mo1 . N31 . 95.5(3) yes
S1 . Mo1 . N21 . 84.29(17) yes
O2 . Mo1 . N21 . 166.3(2) yes
O1 . Mo1 . N21 . 89.1(2) yes
N31 . Mo1 . N21 . 78.3(2) yes
S1 . Mo1 . N11 . 83.42(16) yes
O2 . Mo1 . N11 . 87.8(2) yes
O1 . Mo1 . N11 . 168.3(2) yes
N31 . Mo1 . N11 . 79.6(2) yes
N21 . Mo1 . N11 . 79.6(2) yes
Mo1 . S1 . C41 . 101.3(2) yes
N31 . N32 . C31 . 108.1(6) yes
N31 . N32 . B1 . 119.8(6) yes
C31 . N32 . B1 . 132.1(6) yes
N32 . N31 . Mo1 . 124.9(5) yes
N32 . N31 . C33 . 106.2(6) yes
Mo1 . N31 . C33 . 128.6(5) yes
N21 . N22 . C21 . 109.6(6) yes
N21 . N22 . B1 . 119.3(6) yes
C21 . N22 . B1 . 131.1(6) yes
Mo1 . N21 . N22 . 122.1(4) yes
Mo1 . N21 . C23 . 132.2(5) yes
N22 . N21 . C23 . 105.7(6) yes
S1 . C41 . C42 . 121.8(6) yes
S1 . C41 . C46 . 121.1(6) yes
C42 . C41 . C46 . 116.9(7) yes
C44 . O3 . C47 . 117.9(8) yes
N11 . C13 . C12 . 108.6(7) yes
N11 . C13 . C15 . 123.5(7) yes
C12 . C13 . C15 . 127.9(8) yes
N22 . C21 . C22 . 107.6(7) yes
N22 . C21 . C24 . 122.4(7) yes
C22 . C21 . C24 . 130.0(8) yes
Mo1 . N11 . C13 . 131.4(5) yes
Mo1 . N11 . N12 . 121.2(5) yes
C13 . N11 . N12 . 107.4(6) yes
C44 . C43 . C42 . 119.2(8) yes
C44 . C43 . H431 . 120.7 no
C42 . C43 . H431 . 120.1 no
N21 . C23 . C22 . 109.9(7) yes
N21 . C23 . C25 . 122.7(7) yes
C22 . C23 . C25 . 127.4(8) yes
C33 . C32 . C31 . 106.3(7) yes
C33 . C32 . H321 . 126.6 no
C31 . C32 . H321 . 127.0 no
O3 . C44 . C43 . 124.7(8) yes
O3 . C44 . C45 . 115.5(8) yes
C43 . C44 . C45 . 119.8(8) yes
C13 . C12 . C11 . 107.1(7) yes
C13 . C12 . H121 . 126.3 no
C11 . C12 . H121 . 126.6 no
C33 . C35 . H351 . 109.8 no
C33 . C35 . H352 . 109.5 no
H351 . C35 . H352 . 109.8 no
C33 . C35 . H353 . 109.2 no
H351 . C35 . H353 . 109.4 no
H352 . C35 . H353 . 109.1 no
C13 . C15 . H151 . 110.0 no
C13 . C15 . H152 . 109.7 no
H151 . C15 . H152 . 109.5 no
C13 . C15 . H153 . 109.3 no
H151 . C15 . H153 . 109.3 no
H152 . C15 . H153 . 109.0 no
C43 . C42 . C41 . 122.2(8) yes
C43 . C42 . H421 . 118.8 no
C41 . C42 . H421 . 119.0 no
C35 . C33 . C32 . 128.5(8) yes
C35 . C33 . N31 . 121.2(7) yes
C32 . C33 . N31 . 110.3(7) yes
C23 . C22 . C21 . 107.2(7) yes
C23 . C22 . H221 . 126.6 no
C21 . C22 . H221 . 126.2 no
N11 . N12 . C11 . 108.8(6) yes
N11 . N12 . B1 . 119.9(6) yes
C11 . N12 . B1 . 131.0(6) yes
O3 . C47 . H471 . 108.9 no
O3 . C47 . H472 . 110.2 no
H471 . C47 . H472 . 109.8 no
O3 . C47 . H473 . 109.3 no
H471 . C47 . H473 . 109.1 no
H472 . C47 . H473 . 109.5 no
C31 . C34 . H341 . 109.7 no
C31 . C34 . H342 . 109.8 no
H341 . C34 . H342 . 109.5 no
C31 . C34 . H343 . 109.6 no
H341 . C34 . H343 . 109.2 no
H342 . C34 . H343 . 109.1 no
C34 . C31 . C32 . 128.5(8) yes
C34 . C31 . N32 . 122.5(8) yes
C32 . C31 . N32 . 109.0(7) yes
N12 . C11 . C12 . 108.2(7) yes
N12 . C11 . C14 . 122.7(7) yes
C12 . C11 . C14 . 129.2(8) yes
C11 . C14 . H141 . 110.4 no
C11 . C14 . H142 . 110.0 no
H141 . C14 . H142 . 108.2 no
C11 . C14 . H143 . 110.4 no
H141 . C14 . H143 . 108.8 no
H142 . C14 . H143 . 109.0 no
C23 . C25 . H251 . 109.6 no
C23 . C25 . H252 . 110.0 no
H251 . C25 . H252 . 109.7 no
C23 . C25 . H253 . 108.8 no
H251 . C25 . H253 . 109.3 no
H252 . C25 . H253 . 109.4 no
N32 . B1 . N12 . 108.6(6) yes
N32 . B1 . N22 . 109.2(7) yes
N12 . B1 . N22 . 109.3(6) yes
N32 . B1 . H1 . 109.8 no
N12 . B1 . H1 . 108.0 no
N22 . B1 . H1 . 111.8 no
C44 . C45 . C46 . 120.1(8) yes
C44 . C45 . H451 . 119.9 no
C46 . C45 . H451 . 120.1 no
C21 . C24 . H241 . 109.4 no
C21 . C24 . H242 . 109.7 no
H241 . C24 . H242 . 109.0 no
C21 . C24 . H243 . 110.0 no
H241 . C24 . H243 . 109.0 no
H242 . C24 . H243 . 109.7 no
C45 . C46 . C41 . 121.7(8) yes
C45 . C46 . H461 . 119.3 no
C41 . C46 . H461 . 119.0 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 . S1 . 2.420(2) yes
Mo1 . O2 . 1.697(5) yes
Mo1 . O1 . 1.692(5) yes
Mo1 . N31 . 2.157(6) yes
Mo1 . N21 . 2.324(6) yes
Mo1 . N11 . 2.349(6) yes
S1 . C41 . 1.770(7) yes
N32 . N31 . 1.397(8) yes
N32 . C31 . 1.340(9) yes
N32 . B1 . 1.548(11) yes
N31 . C33 . 1.341(10) yes
N22 . N21 . 1.390(8) yes
N22 . C21 . 1.356(9) yes
N22 . B1 . 1.518(11) yes
N21 . C23 . 1.353(9) yes
C41 . C42 . 1.380(11) yes
C41 . C46 . 1.378(11) yes
O3 . C44 . 1.371(9) yes
O3 . C47 . 1.418(11) yes
C13 . N11 . 1.340(9) yes
C13 . C12 . 1.401(11) yes
C13 . C15 . 1.488(11) yes
C21 . C22 . 1.367(11) yes
C21 . C24 . 1.501(10) yes
N11 . N12 . 1.378(8) yes
C43 . C44 . 1.361(12) yes
C43 . C42 . 1.400(11) yes
C43 . H431 . 0.927 no
C23 . C22 . 1.379(11) yes
C23 . C25 . 1.498(11) yes
C32 . C33 . 1.364(11) yes
C32 . C31 . 1.370(11) yes
C32 . H321 . 0.934 no
C44 . C45 . 1.378(12) yes
C12 . C11 . 1.353(11) yes
C12 . H121 . 0.931 no
C35 . C33 . 1.507(11) yes
C35 . H351 . 0.958 no
C35 . H352 . 0.963 no
C35 . H353 . 0.958 no
C15 . H151 . 0.956 no
C15 . H152 . 0.958 no
C15 . H153 . 0.959 no
C42 . H421 . 0.926 no
C22 . H221 . 0.927 no
N12 . C11 . 1.360(9) yes
N12 . B1 . 1.526(11) yes
C47 . H471 . 0.959 no
C47 . H472 . 0.965 no
C47 . H473 . 0.963 no
C34 . C31 . 1.502(11) yes
C34 . H341 . 0.954 no
C34 . H342 . 0.958 no
C34 . H343 . 0.956 no
C11 . C14 . 1.501(10) yes
C14 . H141 . 0.957 no
C14 . H142 . 0.955 no
C14 . H143 . 0.958 no
C25 . H251 . 0.957 no
C25 . H252 . 0.958 no
C25 . H253 . 0.959 no
B1 . H1 . 1.091 no
C45 . C46 . 1.385(11) yes
C45 . H451 . 0.930 no
C24 . H241 . 0.957 no
C24 . H242 . 0.956 no
C24 . H243 . 0.957 no
C46 . H461 . 0.930 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 . 138 0.96 2.42 3.200(12) yes
C47 . H473 . O1 1_556 142 0.96 2.58 3.388(12) yes
C25 . H252 . O1 . 131 0.96 2.51 3.222(12) yes
