#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/25/4302576.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_4302576
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         'C24 H29 B1 Cl1 Mo1 N6 O2 S1'
_chemical_formula_sum            'C24 H29 B Cl Mo N6 O2 S'
_chemical_formula_weight         607.80
_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                107.346(18)
_cell_angle_beta                 97.29(3)
_cell_angle_gamma                89.52(3)
_cell_formula_units_Z            2
_cell_length_a                   10.378(4)
_cell_length_b                   13.601(4)
_cell_length_c                   10.352(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     1382.8(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    'SHELXS 86 (Sheldrick, 1986)'
_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       13
_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            6368
_diffrn_reflns_theta_full        27.512
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.564
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.679
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0621
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         2325
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.2258
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.004308
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 7.89P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2177
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1427
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                2639
_reflns_number_total             6367
_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   0.0785
_oxford_refine_ls_scale          0.2686(4)
_oxford_reflns_number_all        6351
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic900579s_si_001_4.cif
_cod_data_source_block           Tp*MoO2(S-p-ClC6H4)
_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        'C24 H29 B1 Cl1 Mo1 N6 O2 S1'
_cod_database_code               4302576
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 0.01937(12) 0.26714(10) 0.31481(13) 0.0397 1.0000 Uani . . . . . . .
S1 S 0.0335(4) 0.2188(3) 0.5217(4) 0.0587 1.0000 Uani . . . . . . .
Cl1 Cl -0.4198(5) 0.4329(5) 0.8424(5) 0.1226 1.0000 Uani . . . . . . .
O1 O -0.1310(8) 0.2209(7) 0.2423(9) 0.0615 1.0000 Uani . . . . . . .
O2 O -0.0013(8) 0.3961(6) 0.3782(9) 0.0535 1.0000 Uani . . . . . . .
N32 N 0.1853(11) 0.2450(8) 0.0725(11) 0.0456 1.0000 Uani . . . . . . .
N22 N 0.2063(9) 0.0920(8) 0.1586(10) 0.0438 1.0000 Uani . . . . . . .
N11 N 0.2397(9) 0.3007(7) 0.3749(10) 0.0420 1.0000 Uani . . . . . . .
N31 N 0.0735(11) 0.2832(8) 0.1244(11) 0.0452 1.0000 Uani . . . . . . .
N21 N 0.0975(10) 0.1073(7) 0.2212(10) 0.0424 1.0000 Uani . . . . . . .
N12 N 0.3293(9) 0.2592(7) 0.2870(11) 0.0453 1.0000 Uani . . . . . . .
C21 C 0.2252(13) -0.0093(10) 0.1057(14) 0.0544 1.0000 Uani . . . . . . .
C45 C -0.2916(16) 0.2749(18) 0.7129(18) 0.0874 1.0000 Uani . . . . . . .
C12 C 0.4373(13) 0.3698(10) 0.4667(15) 0.0586 1.0000 Uani . . . . . . .
C44 C -0.2992(16) 0.3776(18) 0.7454(17) 0.0821 1.0000 Uani . . . . . . .
C11 C 0.4487(12) 0.3014(10) 0.3409(16) 0.0559 1.0000 Uani . . . . . . .
C43 C -0.2167(14) 0.4329(13) 0.7066(15) 0.0655 1.0000 Uani . . . . . . .
C32 C 0.0842(19) 0.3309(12) -0.0592(15) 0.0754 1.0000 Uani . . . . . . .
C15 C 0.2478(14) 0.4351(11) 0.6031(14) 0.0659 1.0000 Uani . . . . . . .
C13 C 0.3113(13) 0.3673(9) 0.4843(13) 0.0449 1.0000 Uani . . . . . . .
C46 C -0.1921(17) 0.2243(14) 0.6397(17) 0.0790 1.0000 Uani . . . . . . .
C14 C 0.5676(13) 0.2741(13) 0.2713(17) 0.0883 1.0000 Uani . . . . . . .
C31 C 0.1896(17) 0.2753(12) -0.0417(16) 0.0634 1.0000 Uani . . . . . . .
C22 C 0.1257(14) -0.0600(10) 0.1340(14) 0.0601 1.0000 Uani . . . . . . .
C35 C -0.1124(15) 0.3862(11) 0.0734(15) 0.0787 1.0000 Uani . . . . . . .
C24 C 0.3368(15) -0.0520(11) 0.0304(16) 0.0836 1.0000 Uani . . . . . . .
C33 C 0.0110(14) 0.3334(10) 0.0437(15) 0.0519 1.0000 Uani . . . . . . .
C23 C 0.0481(13) 0.0125(10) 0.2063(14) 0.0507 1.0000 Uani . . . . . . .
C42 C -0.1161(14) 0.3889(12) 0.6349(15) 0.0617 1.0000 Uani . . . . . . .
C41 C -0.1030(14) 0.2813(13) 0.6023(15) 0.0621 1.0000 Uani . . . . . . .
C25 C -0.0742(14) -0.0060(11) 0.2576(17) 0.0778 1.0000 Uani . . . . . . .
C34 C 0.3015(18) 0.2517(14) -0.1226(17) 0.0999 1.0000 Uani . . . . . . .
B1 B 0.2815(14) 0.1855(11) 0.1436(16) 0.0466 1.0000 Uani . . . . . . .
C1 C 0.420(4) 0.0671(8) 0.460(4) 0.1461 1.0000 Uani D . . . . . .
C2 C 0.532(6) 0.041(3) 0.4053(10) 0.1795 1.0000 Uani D . . . . . .
C3 C 0.3875(16) 0.027(3) 0.552(4) 0.1619 1.0000 Uani D . . . . . .
H131 H -0.3566 0.2345 0.7416 0.1016 1.0000 Uiso R . . . . . .
H141 H 0.5090 0.4122 0.5332 0.0658 1.0000 Uiso R . . . . . .
H171 H -0.2258 0.5093 0.7317 0.0820 1.0000 Uiso R . . . . . .
H181 H 0.0643 0.3651 -0.1323 0.0913 1.0000 Uiso R . . . . . .
H191 H 0.3168 0.4783 0.6727 0.0766 1.0000 Uiso R . . . . . .
H192 H 0.1842 0.4809 0.5704 0.0766 1.0000 Uiso R . . . . . .
H193 H 0.2016 0.3906 0.6452 0.0766 1.0000 Uiso R . . . . . .
H211 H -0.1855 0.1477 0.6159 0.0920 1.0000 Uiso R . . . . . .
H221 H 0.6439 0.3152 0.3311 0.1048 1.0000 Uiso R . . . . . .
H222 H 0.5546 0.2907 0.1828 0.1048 1.0000 Uiso R . . . . . .
H223 H 0.5838 0.1990 0.2534 0.1048 1.0000 Uiso R . . . . . .
H241 H 0.1120 -0.1365 0.1074 0.0722 1.0000 Uiso R . . . . . .
H251 H -0.1445 0.4190 0.0013 0.0863 1.0000 Uiso R . . . . . .
H252 H -0.0960 0.4403 0.1639 0.0863 1.0000 Uiso R . . . . . .
H253 H -0.1792 0.3349 0.0770 0.0863 1.0000 Uiso R . . . . . .
H271 H 0.3322 -0.1290 0.0016 0.0962 1.0000 Uiso R . . . . . .
H272 H 0.4203 -0.0267 0.0909 0.0962 1.0000 Uiso R . . . . . .
H273 H 0.3326 -0.0277 -0.0521 0.0962 1.0000 Uiso R . . . . . .
H301 H -0.0550 0.4312 0.6042 0.0744 1.0000 Uiso R . . . . . .
H11 H 0.3547 0.1153 0.4349 0.1547 1.0000 Uiso R . . . . . .
H21 H 0.5502 0.0778 0.3390 0.2283 1.0000 Uiso R . . . . . .
H31 H 0.3060 0.0398 0.5962 0.1909 1.0000 Uiso R . . . . . .
H9 H 0.3579 0.1542 0.0869 0.0500 1.0000 Uiso R . . . . . .
H331 H 0.2842 0.2805 -0.2012 0.1088 1.0000 Uiso R . . . . . .
H332 H 0.3843 0.2831 -0.0650 0.1088 1.0000 Uiso R . . . . . .
H333 H 0.3093 0.1753 -0.1577 0.1088 1.0000 Uiso R . . . . . .
H321 H -0.0917 -0.0819 0.2338 0.0942 1.0000 Uiso R . . . . . .
H322 H -0.0632 0.0250 0.3591 0.0942 1.0000 Uiso R . . . . . .
H323 H -0.1488 0.0262 0.2159 0.0942 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'
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'
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'
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'
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 . O1 . 100.3(3) yes
S1 . Mo1 . O2 . 100.1(3) yes
O1 . Mo1 . O2 . 103.3(4) yes
S1 . Mo1 . N11 . 84.3(3) yes
O1 . Mo1 . N11 . 167.1(4) yes
O2 . Mo1 . N11 . 87.6(4) yes
S1 . Mo1 . N31 . 159.3(3) yes
O1 . Mo1 . N31 . 93.1(4) yes
O2 . Mo1 . N31 . 92.1(4) yes
N11 . Mo1 . N31 . 79.5(4) yes
S1 . Mo1 . N21 . 85.2(3) yes
O1 . Mo1 . N21 . 89.0(4) yes
O2 . Mo1 . N21 . 165.4(4) yes
N11 . Mo1 . N21 . 79.4(3) yes
N31 . Mo1 . N21 . 79.2(4) yes
Mo1 . S1 . C41 . 103.5(5) yes
N31 . N32 . C31 . 106.6(12) yes
N31 . N32 . B1 . 122.0(10) yes
C31 . N32 . B1 . 131.3(13) yes
N21 . N22 . C21 . 110.6(10) yes
N21 . N22 . B1 . 119.9(10) yes
C21 . N22 . B1 . 129.1(11) yes
Mo1 . N11 . N12 . 122.6(7) yes
Mo1 . N11 . C13 . 132.9(8) yes
N12 . N11 . C13 . 104.1(9) yes
Mo1 . N31 . N32 . 123.4(8) yes
Mo1 . N31 . C33 . 127.7(10) yes
N32 . N31 . C33 . 108.8(11) yes
Mo1 . N21 . N22 . 123.2(7) yes
Mo1 . N21 . C23 . 130.8(9) yes
N22 . N21 . C23 . 105.9(10) yes
N11 . N12 . C11 . 110.2(11) yes
N11 . N12 . B1 . 119.3(10) yes
C11 . N12 . B1 . 130.1(12) yes
N22 . C21 . C22 . 106.8(12) yes
N22 . C21 . C24 . 124.0(13) yes
C22 . C21 . C24 . 129.2(13) yes
C44 . C45 . C46 . 120.3(17) yes
C44 . C45 . H131 . 119.4 no
C46 . C45 . H131 . 120.3 no
C11 . C12 . C13 . 106.7(12) yes
C11 . C12 . H141 . 126.8 no
C13 . C12 . H141 . 126.5 no
Cl1 . C44 . C45 . 116.7(17) yes
Cl1 . C44 . C43 . 122.3(17) yes
C45 . C44 . C43 . 120.9(17) yes
C12 . C11 . N12 . 107.3(12) yes
C12 . C11 . C14 . 128.8(13) yes
N12 . C11 . C14 . 123.9(14) yes
C44 . C43 . C42 . 122.1(17) yes
C44 . C43 . H171 . 118.9 no
C42 . C43 . H171 . 119.0 no
C31 . C32 . C33 . 107.3(14) yes
C31 . C32 . H181 . 126.1 no
C33 . C32 . H181 . 126.6 no
C13 . C15 . H191 . 108.9 no
C13 . C15 . H192 . 110.1 no
H191 . C15 . H192 . 109.5 no
C13 . C15 . H193 . 109.4 no
H191 . C15 . H193 . 109.5 no
H192 . C15 . H193 . 109.5 no
C15 . C13 . N11 . 121.3(12) yes
C15 . C13 . C12 . 126.8(13) yes
N11 . C13 . C12 . 111.7(11) yes
C45 . C46 . C41 . 119.4(17) yes
C45 . C46 . H211 . 120.6 no
C41 . C46 . H211 . 120.0 no
C11 . C14 . H221 . 109.2 no
C11 . C14 . H222 . 109.2 no
H221 . C14 . H222 . 109.5 no
C11 . C14 . H223 . 110.1 no
H221 . C14 . H223 . 109.5 no
H222 . C14 . H223 . 109.5 no
N32 . C31 . C32 . 108.9(15) yes
N32 . C31 . C34 . 122.0(16) yes
C32 . C31 . C34 . 129.0(16) yes
C21 . C22 . C23 . 107.6(12) yes
C21 . C22 . H241 . 126.0 no
C23 . C22 . H241 . 126.4 no
C33 . C35 . H251 . 110.6 no
C33 . C35 . H252 . 108.5 no
H251 . C35 . H252 . 109.5 no
C33 . C35 . H253 . 109.4 no
H251 . C35 . H253 . 109.5 no
H252 . C35 . H253 . 109.5 no
C21 . C24 . H271 . 110.4 no
C21 . C24 . H272 . 109.4 no
H271 . C24 . H272 . 109.5 no
C21 . C24 . H273 . 108.7 no
H271 . C24 . H273 . 109.5 no
H272 . C24 . H273 . 109.5 no
C35 . C33 . C32 . 129.2(14) yes
C35 . C33 . N31 . 122.3(14) yes
C32 . C33 . N31 . 108.4(13) yes
C22 . C23 . N21 . 109.0(12) yes
C22 . C23 . C25 . 127.3(13) yes
N21 . C23 . C25 . 123.6(12) yes
C43 . C42 . C41 . 118.4(14) yes
C43 . C42 . H301 . 121.7 no
C41 . C42 . H301 . 119.9 no
S1 . C41 . C42 . 121.3(13) yes
S1 . C41 . C46 . 119.8(13) yes
C42 . C41 . C46 . 118.8(15) yes
C23 . C25 . H321 . 109.2 no
C23 . C25 . H322 . 108.7 no
H321 . C25 . H322 . 109.5 no
C23 . C25 . H323 . 110.5 no
H321 . C25 . H323 . 109.5 no
H322 . C25 . H323 . 109.5 no
C31 . C34 . H331 . 108.5 no
C31 . C34 . H332 . 110.8 no
H331 . C34 . H332 . 109.5 no
C31 . C34 . H333 . 109.1 no
H331 . C34 . H333 . 109.5 no
H332 . C34 . H333 . 109.5 no
N22 . B1 . N12 . 109.2(11) yes
N22 . B1 . N32 . 107.8(10) yes
N12 . B1 . N32 . 106.8(10) yes
N22 . B1 . H9 . 105.9 no
N12 . B1 . H9 . 113.4 no
N32 . B1 . H9 . 113.6 no
C2 . C1 . C3 . 120.00(3) yes
C2 . C1 . H11 . 125.6 no
C3 . C1 . H11 . 114.4 no
C3 2_656 C2 . C1 . 120.00(3) yes
C3 2_656 C2 . H21 . 125.6 no
C1 . C2 . H21 . 114.3 no
C2 2_656 C3 . C1 . 120.00(3) yes
C2 2_656 C3 . H31 . 114.4 no
C1 . C3 . H31 . 125.6 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 . S1 . 2.408(4) yes
Mo1 . O1 . 1.683(8) yes
Mo1 . O2 . 1.702(8) yes
Mo1 . N11 . 2.304(10) yes
Mo1 . N31 . 2.188(11) yes
Mo1 . N21 . 2.288(9) yes
S1 . C41 . 1.811(15) yes
Cl1 . C44 . 1.730(16) yes
N32 . N31 . 1.373(13) yes
N32 . C31 . 1.368(16) yes
N32 . B1 . 1.533(18) yes
N22 . N21 . 1.356(12) yes
N22 . C21 . 1.346(15) yes
N22 . B1 . 1.554(17) yes
N11 . N12 . 1.383(12) yes
N11 . C13 . 1.357(14) yes
N31 . C33 . 1.334(15) yes
N21 . C23 . 1.349(14) yes
N12 . C11 . 1.349(15) yes
N12 . B1 . 1.546(17) yes
C21 . C22 . 1.355(18) yes
C21 . C24 . 1.495(17) yes
C45 . C44 . 1.34(2) yes
C45 . C46 . 1.41(2) yes
C45 . H131 . 1.000 no
C12 . C11 . 1.374(18) yes
C12 . C13 . 1.345(16) yes
C12 . H141 . 1.000 no
C44 . C43 . 1.32(2) yes
C11 . C14 . 1.496(17) yes
C43 . C42 . 1.386(18) yes
C43 . H171 . 1.000 no
C32 . C31 . 1.35(2) yes
C32 . C33 . 1.377(19) yes
C32 . H181 . 1.000 no
C15 . C13 . 1.523(16) yes
C15 . H191 . 1.000 no
C15 . H192 . 1.000 no
C15 . H193 . 1.000 no
C46 . C41 . 1.37(2) yes
C46 . H211 . 1.000 no
C14 . H221 . 1.000 no
C14 . H222 . 1.000 no
C14 . H223 . 1.000 no
C31 . C34 . 1.49(2) yes
C22 . C23 . 1.372(17) yes
C22 . H241 . 1.000 no
C35 . C33 . 1.483(18) yes
C35 . H251 . 1.000 no
C35 . H252 . 1.000 no
C35 . H253 . 1.000 no
C24 . H271 . 1.000 no
C24 . H272 . 1.000 no
C24 . H273 . 1.000 no
C23 . C25 . 1.487(17) yes
C42 . C41 . 1.410(19) yes
C42 . H301 . 1.000 no
C25 . H321 . 1.000 no
C25 . H322 . 1.000 no
C25 . H323 . 1.000 no
C34 . H331 . 1.000 no
C34 . H332 . 1.000 no
C34 . H333 . 1.000 no
B1 . H9 . 1.057 no
C1 . C2 . 1.361(16) yes
C1 . C3 . 1.315(16) yes
C1 . H11 . 1.000 no
C2 . C3 2_656 1.365(12) yes
C2 . H21 . 1.000 no
C3 . H31 . 1.000 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 . H192 . O2 2_566 148 1.00 2.52 3.41(3) yes
C35 . H252 . O2 . 121 1.00 2.55 3.18(3) yes
C42 . H301 . O2 . 126 1.00 2.38 3.08(3) yes
C42 . H301 . O2 2_566 142 1.00 2.37 3.22(3) yes
