#------------------------------------------------------------------------------
#$Date: 2019-11-25 20:36:51 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241755 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/15/4131578.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_4131578
loop_
_publ_author_name
'Wu, Dong-Qing'
'Shao, Dong'
'Wei, Xiao-Qin'
'Shen, Fu-Xing'
'Shi, Le'
'Kempe, David'
'Zhang, Yuan-Zhu'
'Dunbar, Kim R.'
'Wang, Xin-Yi'
_publ_section_title
;
 Reversible On-Off Switching of a Single-Molecule Magnet via a
 Crystal-to-Crystal Chemical Transformation.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11714
_journal_page_last               11717
_journal_paper_doi               10.1021/jacs.7b07008
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C66 H72 Mn4 Mo2 N38 O2'
_chemical_formula_weight         1841.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.926(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.059(8)
_cell_length_b                   13.982(8)
_cell_length_c                   19.194(10)
_cell_measurement_reflns_used    3673
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.832
_cell_measurement_theta_min      2.159
_cell_volume                     3981(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13109
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.461
_diffrn_reflns_theta_min         2.002
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1868
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.781
_exptl_transmission_factor_min   0.714
_refine_diff_density_max         2.817
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0947P)²+2.7987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1607
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3633
_reflns_number_total             4712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b07008_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4131578
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.723
_shelx_estimated_absorpt_t_max   0.790
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mo1 Mo 0.52231(3) 0.5000 0.72553(2) 0.02728(16) Uani 1 2 d S T P
Mn1 Mn 0.74308(6) 0.5000 0.97537(5) 0.0505(3) Uani 1 2 d S T P
N1 N 0.6368(3) 0.5000 0.8890(2) 0.0449(12) Uani 1 2 d S T P
C1 C 0.5998(4) 0.5000 0.8309(3) 0.0332(11) Uani 1 2 d S T P
Mn2 Mn 0.26666(5) 0.5000 0.48851(4) 0.0309(2) Uani 1 2 d S T P
N2 N 0.3871(3) 0.3534(4) 0.7942(3) 0.0812(15) Uani 1 1 d . . .
C2 C 0.4316(3) 0.4051(3) 0.7701(2) 0.0462(10) Uani 1 1 d . . .
N3 N 0.6377(4) 0.5000 0.5930(3) 0.0475(12) Uani 1 2 d S T P
C3 C 0.6022(4) 0.5000 0.6414(3) 0.0380(12) Uani 1 2 d S T P
N4 N 0.6132(4) 0.7140(3) 0.7256(2) 0.0812(16) Uani 1 1 d . . .
C4 C 0.5787(3) 0.6403(3) 0.7224(2) 0.0462(10) Uani 1 1 d . . .
N5 N 0.3731(3) 0.5000 0.5779(2) 0.0364(10) Uani 1 2 d S T P
C5 C 0.4228(3) 0.5000 0.6302(3) 0.0283(10) Uani 1 2 d S T P
N6 N 0.8269(2) 0.6029(3) 0.91996(18) 0.0455(8) Uani 1 1 d . . .
C6 C 0.8974(4) 0.5000 0.8372(3) 0.0458(14) Uani 1 2 d S T P
N7 N 0.7859(3) 0.6172(3) 1.05006(19) 0.0596(11) Uani 1 1 d . . .
C7 C 0.9103(6) 0.5000 0.7603(3) 0.069(2) Uani 1 2 d S T P
H7A H 0.9317 0.4384 0.7485 0.103 Uiso 0.5 1 calc R U P
H7B H 0.9536 0.5481 0.7536 0.103 Uiso 0.5 1 calc R U P
H7C H 0.8539 0.5135 0.7303 0.103 Uiso 0.5 1 calc R U P
N8 N 0.8359(5) 0.7149(5) 1.1365(3) 0.104(2) Uani 1 1 d . . .
H8N H 0.8435 0.7412 1.1776 0.125 Uiso 1 1 calc R U .
C8 C 0.9876(4) 0.5000 0.8849(3) 0.0592(18) Uani 1 2 d S T P
H8A H 0.9792 0.5000 0.9333 0.089 Uiso 1 2 calc R U P
H8B H 1.0207 0.4439 0.8759 0.089 Uiso 0.5 1 calc R U P
H8C H 1.0207 0.5561 0.8759 0.089 Uiso 0.5 1 calc R U P
N9 N 0.1871(2) 0.3979(2) 0.55751(17) 0.0381(7) Uani 1 1 d . . .
C9 C 0.8430(3) 0.5913(3) 0.8478(2) 0.0508(11) Uani 1 1 d . . .
H9A H 0.8755 0.6467 0.8351 0.061 Uiso 1 1 calc R U .
H9B H 0.7855 0.5889 0.8161 0.061 Uiso 1 1 calc R U .
N10 N 0.2087(2) 0.3741(3) 0.42342(18) 0.0433(8) Uani 1 1 d . . .
C10 C 0.8614(3) 0.6740(4) 0.9561(3) 0.0542(12) Uani 1 1 d . . .
H10 H 0.8965 0.7187 0.9373 0.065 Uiso 1 1 calc R U .
N11 N 0.1529(3) 0.2664(3) 0.3448(2) 0.0677(13) Uani 1 1 d . . .
H11N H 0.1423 0.2355 0.3055 0.081 Uiso 1 1 calc R U .
C11 C 0.8441(4) 0.6826(4) 1.0278(3) 0.0598(14) Uani 1 1 d . . .
C12 C 0.8755(5) 0.7434(5) 1.0821(4) 0.089(2) Uani 1 1 d . . .
H12 H 0.9157 0.7938 1.0816 0.106 Uiso 1 1 calc R U .
C13 C 0.7832(5) 0.6398(5) 1.1168(3) 0.089(2) Uani 1 1 d . . .
H13 H 0.7494 0.6077 1.1456 0.107 Uiso 1 1 calc R U .
C14 C 0.1341(4) 0.5000 0.6504(3) 0.0397(13) Uani 1 2 d S T P
C15 C 0.0362(4) 0.5000 0.6127(3) 0.0538(17) Uani 1 2 d S T P
H15A H 0.0342 0.4907 0.5629 0.081 Uiso 0.5 1 calc R U P
H15B H 0.0087 0.5601 0.6204 0.081 Uiso 0.5 1 calc R U P
H15C H 0.0040 0.4492 0.6310 0.081 Uiso 0.5 1 calc R U P
C16 C 0.1382(5) 0.5000 0.7302(3) 0.0592(18) Uani 1 2 d S T P
H16A H 0.1199 0.5614 0.7450 0.089 Uiso 0.5 1 calc R U P
H16B H 0.1988 0.4869 0.7532 0.089 Uiso 0.5 1 calc R U P
H16C H 0.0986 0.4516 0.7427 0.089 Uiso 0.5 1 calc R U P
C17 C 0.1834(3) 0.4098(3) 0.6327(2) 0.0451(10) Uani 1 1 d . . .
H17A H 0.2445 0.4114 0.6589 0.054 Uiso 1 1 calc R U .
H17B H 0.1537 0.3544 0.6487 0.054 Uiso 1 1 calc R U .
C18 C 0.1441(3) 0.3283(3) 0.5251(2) 0.0431(10) Uani 1 1 d . . .
H18 H 0.1092 0.2879 0.5478 0.052 Uiso 1 1 calc R U .
C19 C 0.1514(3) 0.3144(3) 0.4521(2) 0.0434(10) Uani 1 1 d . . .
C20 C 0.1159(3) 0.2474(4) 0.4029(3) 0.0608(14) Uani 1 1 d . . .
H20 H 0.0751 0.1992 0.4083 0.073 Uiso 1 1 calc R U .
C21 C 0.2089(3) 0.3411(4) 0.3587(2) 0.0568(12) Uani 1 1 d . . .
H21 H 0.2432 0.3664 0.3272 0.068 Uiso 1 1 calc R U .
O1 O 0.6022(8) 0.5394(9) 1.0461(6) 0.146(5) Uiso 0.5 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C4 Mo1 C4 132.6(3) . 6_565
C4 Mo1 C1 82.71(13) . .
C4 Mo1 C1 82.71(13) 6_565 .
C4 Mo1 C5 101.36(13) . .
C4 Mo1 C5 101.36(13) 6_565 .
C1 Mo1 C5 169.1(2) . .
C4 Mo1 C3 72.92(12) . .
C4 Mo1 C3 72.92(12) 6_565 .
C1 Mo1 C3 114.7(2) . .
C5 Mo1 C3 76.2(2) . .
C4 Mo1 C2 147.76(17) . .
C4 Mo1 C2 74.45(18) 6_565 .
C1 Mo1 C2 84.61(16) . .
C5 Mo1 C2 86.71(16) . .
C3 Mo1 C2 139.04(13) . .
C4 Mo1 C2 74.45(18) . 6_565
C4 Mo1 C2 147.76(17) 6_565 6_565
C1 Mo1 C2 84.61(16) . 6_565
C5 Mo1 C2 86.71(16) . 6_565
C3 Mo1 C2 139.04(13) . 6_565
C2 Mo1 C2 74.9(3) . 6_565
N1 Mn1 N7 127.84(11) . .
N1 Mn1 N7 127.84(11) . 6_565
N7 Mn1 N7 96.3(2) . 6_565
N1 Mn1 N6 92.27(15) . .
N7 Mn1 N6 73.24(16) . .
N7 Mn1 N6 130.29(15) 6_565 .
N1 Mn1 N6 92.27(15) . 6_565
N7 Mn1 N6 130.29(15) . 6_565
N7 Mn1 N6 73.24(15) 6_565 6_565
N6 Mn1 N6 77.73(19) . 6_565
C1 N1 Mn1 159.5(5) . .
N1 C1 Mo1 176.1(5) . .
N5 Mn2 N10 127.77(9) . .
N5 Mn2 N10 127.77(9) . 6_565
N10 Mn2 N10 103.19(19) . 6_565
N5 Mn2 N3 94.30(19) . 5_666
N10 Mn2 N3 81.41(13) . 5_666
N10 Mn2 N3 81.41(13) 6_565 5_666
N5 Mn2 N9 86.22(13) . 6_565
N10 Mn2 N9 126.09(13) . 6_565
N10 Mn2 N9 70.00(13) 6_565 6_565
N3 Mn2 N9 143.56(8) 5_666 6_565
N5 Mn2 N9 86.22(13) . .
N10 Mn2 N9 70.00(13) . .
N10 Mn2 N9 126.09(13) 6_565 .
N3 Mn2 N9 143.56(8) 5_666 .
N9 Mn2 N9 72.88(16) 6_565 .
N2 C2 Mo1 177.4(5) . .
C3 N3 Mn2 169.3(5) . 5_666
N3 C3 Mo1 174.3(5) . .
N4 C4 Mo1 174.7(4) . .
C5 N5 Mn2 172.5(4) . .
N5 C5 Mo1 177.0(5) . .
C10 N6 C9 119.1(4) . .
C10 N6 Mn1 116.4(3) . .
C9 N6 Mn1 124.5(3) . .
C8 C6 C7 109.7(6) . .
C8 C6 C9 111.3(3) . .
C7 C6 C9 106.6(3) . .
C8 C6 C9 111.3(3) . 6_565
C7 C6 C9 106.6(3) . 6_565
C9 C6 C9 111.0(5) . 6_565
C13 N7 C11 105.5(6) . .
C13 N7 Mn1 138.8(5) . .
C11 N7 Mn1 114.9(3) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C13 N8 C12 109.5(5) . .
C13 N8 H8N 125.3 . .
C12 N8 H8N 125.3 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C18 N9 C17 117.8(4) . .
C18 N9 Mn2 116.5(3) . .
C17 N9 Mn2 125.7(3) . .
N6 C9 C6 113.3(4) . .
N6 C9 H9A 108.9 . .
C6 C9 H9A 108.9 . .
N6 C9 H9B 108.9 . .
C6 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C21 N10 C19 105.4(4) . .
C21 N10 Mn2 136.9(3) . .
C19 N10 Mn2 117.5(3) . .
N6 C10 C11 117.3(5) . .
N6 C10 H10 121.3 . .
C11 C10 H10 121.3 . .
C21 N11 C20 108.9(4) . .
C21 N11 H11N 125.6 . .
C20 N11 H11N 125.6 . .
C12 C11 N7 109.3(6) . .
C12 C11 C10 132.9(7) . .
N7 C11 C10 117.8(4) . .
N8 C12 C11 105.4(7) . .
N8 C12 H12 127.3 . .
C11 C12 H12 127.3 . .
N7 C13 N8 110.3(7) . .
N7 C13 H13 124.8 . .
N8 C13 H13 124.8 . .
C16 C14 C15 110.2(5) . .
C16 C14 C17 106.6(3) . .
C15 C14 C17 111.1(3) . .
C16 C14 C17 106.6(3) . 6_565
C15 C14 C17 111.1(3) . 6_565
C17 C14 C17 110.9(5) . 6_565
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N9 C17 C14 114.5(4) . .
N9 C17 H17A 108.6 . .
C14 C17 H17A 108.6 . .
N9 C17 H17B 108.6 . .
C14 C17 H17B 108.6 . .
H17A C17 H17B 107.6 . .
N9 C18 C19 117.6(4) . .
N9 C18 H18 121.2 . .
C19 C18 H18 121.2 . .
C20 C19 N10 109.6(4) . .
C20 C19 C18 132.6(5) . .
N10 C19 C18 117.6(4) . .
N11 C20 C19 105.4(5) . .
N11 C20 H20 127.3 . .
C19 C20 H20 127.3 . .
N10 C21 N11 110.7(5) . .
N10 C21 H21 124.6 . .
N11 C21 H21 124.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C4 2.143(4) .
Mo1 C4 2.143(4) 6_565
Mo1 C1 2.154(5) .
Mo1 C5 2.156(5) .
Mo1 C3 2.173(6) .
Mo1 C2 2.182(4) .
Mo1 C2 2.182(4) 6_565
Mn1 N1 2.096(5) .
Mn1 N7 2.200(4) .
Mn1 N7 2.200(4) 6_565
Mn1 N6 2.293(4) .
Mn1 N6 2.293(4) 6_565
N1 C1 1.158(7) .
Mn2 N5 2.136(4) .
Mn2 N10 2.246(4) .
Mn2 N10 2.246(4) 6_565
Mn2 N3 2.302(5) 5_666
Mn2 N9 2.403(3) 6_565
Mn2 N9 2.403(3) .
N2 C2 1.137(6) .
N3 C3 1.149(8) .
N3 Mn2 2.302(5) 5_666
N4 C4 1.150(6) .
N5 C5 1.145(7) .
N6 C10 1.271(6) .
N6 C9 1.456(5) .
C6 C8 1.502(8) .
C6 C7 1.523(8) .
C6 C9 1.549(6) .
C6 C9 1.549(6) 6_565
N7 C13 1.326(6) .
N7 C11 1.383(7) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
N8 C13 1.330(10) .
N8 C12 1.350(10) .
N8 H8N 0.8600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
N9 C18 1.270(5) .
N9 C17 1.463(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
N10 C21 1.326(6) .
N10 C19 1.381(6) .
C10 C11 1.450(7) .
C10 H10 0.9300 .
N11 C21 1.340(7) .
N11 C20 1.356(8) .
N11 H11N 0.8600 .
C11 C12 1.364(7) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C16 1.522(8) .
C14 C15 1.527(8) .
C14 C17 1.531(5) .
C14 C17 1.531(5) 6_565
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.439(6) .
C18 H18 0.9300 .
C19 C20 1.370(6) .
C20 H20 0.9300 .
C21 H21 0.9300 .
O1 O1 1.10(2) 6_565
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N8 H8N N4 0.86 1.96 2.807(7) 167.2 7_667
N11 H11N N2 0.86 2.26 3.121(7) 176.7 7_556
C13 H13 N2 0.93 2.58 3.320(9) 136.5 5_667
C17 H17B N4 0.97 2.59 3.528(6) 162.1 3_445
N8 H8N N4 0.86 1.96 2.807(7) 167.2 7_667
N11 H11N N2 0.86 2.26 3.121(7) 176.7 7_556
C13 H13 N2 0.93 2.58 3.320(9) 136.5 5_667
C17 H17B N4 0.97 2.59 3.528(6) 162.1 3_445
