#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/14/7051479.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_7051479
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              915
_journal_page_last               921
_journal_paper_doi               10.1039/a904599f
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C22.5 H29.5 B Cl Mo N9 O'
_chemical_formula_weight         584.25
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.66(2)
_cell_angle_beta                 93.351(14)
_cell_angle_gamma                91.54(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3816(13)
_cell_length_b                   12.774(3)
_cell_length_c                   13.902(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1406.2(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.380
_refine_ls_R_factor_obs          0.0357
_refine_ls_wR_factor_obs         0.1010
_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_formula_sum        'C22.50 H29.50 B Cl Mo N9 O'
_cod_database_code               7051479
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.96196(3) 0.78960(2) 0.71914(2) 0.02022(11) Uani 1 d . .
Cl1 Cl 0.81223(12) 0.67708(9) 0.56486(8) 0.0475(2) Uani 1 d . .
O52 O 0.7568(4) 0.7063(3) 0.8389(2) 0.0520(8) Uani 1 d . .
N11 N 0.9274(3) 1.0339(2) 0.7350(2) 0.0235(6) Uani 1 d . .
N12 N 0.8387(3) 0.9380(2) 0.7244(2) 0.0228(5) Uani 1 d . .
N21 N 1.1731(3) 1.0007(2) 0.8308(2) 0.0232(6) Uani 1 d . .
N22 N 1.1140(3) 0.9040(2) 0.8436(2) 0.0233(5) Uani 1 d . .
N31 N 1.1622(3) 0.9494(2) 0.6391(2) 0.0227(5) Uani 1 d . .
N32 N 1.1355(3) 0.8373(2) 0.6220(2) 0.0228(5) Uani 1 d . .
N41 N 1.1207(3) 0.6542(2) 0.7177(2) 0.0230(5) Uani 1 d . .
C47 C 1.4224(5) 0.3929(3) 0.7100(3) 0.0449(10) Uani 1 d . .
N51 N 0.8257(4) 0.7415(3) 0.8027(3) 0.0391(8) Uani 1 d . .
C13 C 0.6842(4) 0.9638(3) 0.7267(2) 0.0253(7) Uani 1 d . .
C14 C 0.6743(4) 1.0757(3) 0.7387(3) 0.0287(7) Uani 1 d . .
H11A H 0.5814(4) 1.1146(3) 0.7423(3) 0.034 Uiso 1 calc R .
C15 C 0.8286(4) 1.1177(3) 0.7442(2) 0.0261(7) Uani 1 d . .
C16 C 0.5534(4) 0.8793(3) 0.7181(3) 0.0342(8) Uani 1 d . .
H21A H 0.5985(4) 0.8090(3) 0.7104(3) 0.051 Uiso 1 calc R .
H21B H 0.4819(4) 0.8734(3) 0.6598(3) 0.051 Uiso 1 calc R .
H21C H 0.4954(4) 0.9010(3) 0.7784(3) 0.051 Uiso 1 calc R .
C17 C 0.8894(4) 1.2326(3) 0.7568(3) 0.0370(8) Uani 1 d . .
H2A H 1.0041(4) 1.2349(3) 0.7578(3) 0.055 Uiso 1 calc R .
H2B H 0.8569(4) 1.2823(3) 0.8196(3) 0.055 Uiso 1 calc R .
H2C H 0.8464(4) 1.2546(3) 0.7010(3) 0.055 Uiso 1 calc R .
C23 C 1.1702(4) 0.9040(3) 0.9357(2) 0.0301(7) Uani 1 d . .
C24 C 1.2671(4) 0.9997(3) 0.9822(3) 0.0355(8) Uani 1 d . .
H7A H 1.3215(4) 1.0198(3) 1.0461(3) 0.043 Uiso 1 calc R .
C25 C 1.2664(4) 1.0581(3) 0.9147(2) 0.0306(7) Uani 1 d . .
C26 C 1.1281(5) 0.8139(3) 0.9778(3) 0.0431(9) Uani 1 d . .
H20A H 1.0592(5) 0.7587(3) 0.9287(3) 0.065 Uiso 1 calc R .
H20B H 1.0740(5) 0.8441(3) 1.0390(3) 0.065 Uiso 1 calc R .
H20C H 1.2240(5) 0.7810(3) 0.9929(3) 0.065 Uiso 1 calc R .
C27 C 1.3484(5) 1.1679(3) 0.9272(3) 0.0431(9) Uani 1 d . .
H1A H 1.3258(5) 1.1877(3) 0.8669(3) 0.065 Uiso 1 calc R .
H1B H 1.4618(5) 1.1631(3) 0.9379(3) 0.065 Uiso 1 calc R .
H1C H 1.3102(5) 1.2231(3) 0.9847(3) 0.065 Uiso 1 calc R .
C33 C 1.2035(4) 0.7844(3) 0.5352(2) 0.0270(7) Uani 1 d . .
C34 C 1.2697(4) 0.8619(3) 0.4959(2) 0.0314(7) Uani 1 d . .
H13A H 1.3232(4) 0.8472(3) 0.4366(2) 0.038 Uiso 1 calc R .
C35 C 1.2403(4) 0.9647(3) 0.5621(2) 0.0277(7) Uani 1 d . .
C36 C 1.2073(5) 0.6616(3) 0.4924(3) 0.0365(8) Uani 1 d . .
H5A H 1.1524(5) 0.6285(3) 0.5350(3) 0.055 Uiso 1 calc R .
H5B H 1.3164(5) 0.6404(3) 0.4898(3) 0.055 Uiso 1 calc R .
H5C H 1.1556(5) 0.6369(3) 0.4250(3) 0.055 Uiso 1 calc R .
C37 C 1.2779(5) 1.0770(3) 0.5541(3) 0.0413(9) Uani 1 d . .
H18A H 1.2426(5) 1.1328(3) 0.6124(3) 0.062 Uiso 1 calc R .
H18B H 1.2239(5) 1.0829(3) 0.4934(3) 0.062 Uiso 1 calc R .
H18C H 1.3913(5) 1.0871(3) 0.5514(3) 0.062 Uiso 1 calc R .
C42 C 1.2797(4) 0.6725(3) 0.7379(3) 0.0300(7) Uani 1 d . .
H8A H 1.3220(4) 0.7446(3) 0.7538(3) 0.036 Uiso 1 calc R .
C43 C 1.3830(4) 0.5902(3) 0.7363(3) 0.0346(8) Uani 1 d . .
H3A H 1.4924(4) 0.6062(3) 0.7510(3) 0.041 Uiso 1 calc R .
C44 C 1.3197(4) 0.4825(3) 0.7121(3) 0.0315(7) Uani 1 d . .
C45 C 1.1562(4) 0.4623(3) 0.6910(3) 0.0339(8) Uani 1 d . .
H15A H 1.1114(4) 0.3908(3) 0.6742(3) 0.041 Uiso 1 calc R .
C46 C 1.0604(4) 0.5498(3) 0.6953(3) 0.0286(7) Uani 1 d . .
H17A H 0.9504(4) 0.5361(3) 0.6822(3) 0.034 Uiso 1 calc R .
N48 N 1.5034(5) 0.3224(3) 0.7100(4) 0.0652(12) Uani 1 d . .
B1 B 1.1120(4) 1.0336(3) 0.7377(3) 0.0240(7) Uani 1 d . .
H1 H 1.1561(4) 1.1075(3) 0.7441(3) 0.029 Uiso 1 calc R .
C1 C 1.4310(42) 1.4761(13) 0.9993(14) 0.183(16) Uani 0.50 d P .
H1D H 1.4395(42) 1.4499(13) 1.0576(14) 0.219 Uiso 0.50 calc PR .
H1E H 1.4282(42) 1.4103(13) 0.9400(14) 0.219 Uiso 0.50 calc PR .
C2 C 1.2623(50) 1.5168(23) 0.9988(19) 0.214(18) Uani 0.50 d P .
H30A H 1.2580(50) 1.5348(23) 0.9361(19) 0.257 Uiso 0.50 calc PR .
H30B H 1.2776(50) 1.5880(23) 1.0519(19) 0.257 Uiso 0.50 calc PR .
C3 C 1.0839(31) 1.4922(18) 1.0054(21) 0.177(14) Uani 0.50 d P .
H31A H 1.0810(31) 1.4137(18) 0.9682(21) 0.212 Uiso 0.50 calc PR .
H31B H 1.0893(31) 1.4952(18) 1.0762(21) 0.212 Uiso 0.50 calc PR .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N51 1.899(5) . ?
Mo1 N12 2.166(3) . ?
Mo1 N22 2.186(3) . ?
Mo1 N41 2.207(3) . ?
Mo1 N32 2.241(3) . ?
Mo1 Cl1 2.4200(12) . ?
O52 N51 0.977(4) . ?
N11 C15 1.349(4) . ?
N11 N12 1.378(4) . ?
N11 B1 1.546(4) . ?
N12 C13 1.345(4) . ?
N21 C25 1.351(4) . ?
N21 N22 1.385(4) . ?
N21 B1 1.548(4) . ?
N22 C23 1.338(4) . ?
N31 C35 1.349(4) . ?
N31 N32 1.384(4) . ?
N31 B1 1.536(4) . ?
N32 C33 1.348(4) . ?
N41 C42 1.344(4) . ?
N41 C46 1.345(4) . ?
C47 N48 1.142(5) . ?
C47 C44 1.445(5) . ?
C13 C14 1.390(5) . ?
C13 C16 1.491(5) . ?
C14 C15 1.376(5) . ?
C15 C17 1.493(5) . ?
C23 C24 1.397(5) . ?
C23 C26 1.492(5) . ?
C24 C25 1.373(5) . ?
C25 C27 1.499(5) . ?
C33 C34 1.392(5) . ?
C33 C36 1.491(5) . ?
C34 C35 1.380(5) . ?
C35 C37 1.501(5) . ?
C42 C43 1.376(5) . ?
C43 C44 1.390(5) . ?
C44 C45 1.384(5) . ?
C45 C46 1.382(5) . ?
C1 C1 1.29(6) 2_887 ?
C1 C2 1.52(4) . ?
C2 C3 1.53(4) . ?
C3 C3 1.43(5) 2_787 ?
