#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051478.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_7051478
_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            'C28.5 H34 B Cl4 Mo N8 O2'
_chemical_formula_weight         769.19
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(8)
_cell_angle_gamma                90.000(12)
_cell_formula_units_Z            16
_cell_length_a                   24.826(2)
_cell_length_b                   39.023(3)
_cell_length_c                   14.233(4)
_cell_measurement_temperature    173(2)
_cell_volume                     13789.3(36)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.482
_refine_ls_R_factor_obs          0.0511
_refine_ls_wR_factor_obs         0.1031
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        'C28.50 H34 B Cl4 Mo N8 O2'
_cod_database_code               7051478
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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 0.29868(2) 0.063848(10) 0.56981(3) 0.02459(11) Uani 1 d . .
Cl1 Cl 0.28655(6) 0.07590(4) 0.73466(12) 0.0477(4) Uani 1 d . .
O1 O 0.2683(2) -0.00714(13) 0.5981(3) 0.0525(12) Uani 1 d . .
O2 O 0.0361(2) 0.05709(13) 0.6444(4) 0.0704(15) Uani 1 d . .
N1 N 0.2812(2) 0.01670(15) 0.5870(3) 0.0365(11) Uani 1 d . .
N11 N 0.3127(2) 0.05916(11) 0.4195(3) 0.0298(10) Uani 1 d . .
N12 N 0.3564(2) 0.07573(11) 0.3824(3) 0.0326(10) Uani 1 d . .
N21 N 0.3857(2) 0.05860(9) 0.5836(3) 0.0287(10) Uani 1 d . .
N22 N 0.4186(2) 0.07635(11) 0.5219(3) 0.0298(10) Uani 1 d . .
N31 N 0.3165(2) 0.11991(10) 0.5433(3) 0.0264(9) Uani 1 d . .
N32 N 0.3604(2) 0.12706(10) 0.4878(3) 0.0285(9) Uani 1 d . .
N41 N 0.2139(2) 0.07660(10) 0.5484(3) 0.0278(10) Uani 1 d . .
C13 C 0.3601(2) 0.0678(2) 0.2896(4) 0.047(2) Uani 1 d . .
C14 C 0.4055(3) 0.0804(2) 0.2278(5) 0.079(3) Uani 1 d . .
H17A H 0.4294(3) 0.0952(2) 0.2647(5) 0.118 Uiso 1 calc R .
H17B H 0.3906(3) 0.0935(2) 0.1751(5) 0.118 Uiso 1 calc R .
H17C H 0.4259(3) 0.0608(2) 0.2037(5) 0.118 Uiso 1 calc R .
C15 C 0.3178(2) 0.0468(2) 0.2682(4) 0.051(2) Uani 1 d . .
H3A H 0.3097(2) 0.0375(2) 0.2081(4) 0.061 Uiso 1 calc R .
C16 C 0.2895(2) 0.04164(14) 0.3490(4) 0.0360(13) Uani 1 d . .
C17 C 0.2390(2) 0.01990(15) 0.3667(4) 0.047(2) Uani 1 d . .
H6A H 0.2287(2) 0.02169(15) 0.4330(4) 0.070 Uiso 1 calc R .
H6B H 0.2467(2) -0.00409(15) 0.3514(4) 0.070 Uiso 1 calc R .
H6C H 0.2095(2) 0.02821(15) 0.3271(4) 0.070 Uiso 1 calc R .
C23 C 0.4707(2) 0.07236(15) 0.5483(4) 0.0371(14) Uani 1 d . .
C24 C 0.5168(2) 0.0897(2) 0.4989(5) 0.058(2) Uani 1 d . .
H10A H 0.5030(2) 0.1029(2) 0.4455(5) 0.086 Uiso 1 calc R .
H10B H 0.5422(2) 0.0724(2) 0.4763(5) 0.086 Uiso 1 calc R .
H10C H 0.5351(2) 0.1051(2) 0.5427(5) 0.086 Uiso 1 calc R .
C25 C 0.4711(2) 0.0513(2) 0.6266(5) 0.046(2) Uani 1 d . .
H11A H 0.5020(2) 0.0437(2) 0.6602(5) 0.055 Uiso 1 calc R .
C26 C 0.4180(2) 0.04336(13) 0.6466(4) 0.0363(13) Uani 1 d . .
C27 C 0.3965(3) 0.0224(2) 0.7250(5) 0.060(2) Uani 1 d . .
H1A H 0.3571(3) 0.0214(2) 0.7206(5) 0.090 Uiso 1 calc R .
H1B H 0.4068(3) 0.0329(2) 0.7850(5) 0.090 Uiso 1 calc R .
H1C H 0.4113(3) -0.0008(2) 0.7213(5) 0.090 Uiso 1 calc R .
C33 C 0.3690(2) 0.16126(13) 0.4858(4) 0.0410(14) Uani 1 d . .
C34 C 0.4151(3) 0.1768(2) 0.4334(6) 0.062(2) Uani 1 d . .
H2A H 0.4348(3) 0.1588(2) 0.4001(6) 0.094 Uiso 1 calc R .
H2B H 0.4392(3) 0.1883(2) 0.4778(6) 0.094 Uiso 1 calc R .
H2C H 0.4013(3) 0.1935(2) 0.3880(6) 0.094 Uiso 1 calc R .
C35 C 0.3298(2) 0.17636(13) 0.5428(4) 0.0417(15) Uani 1 d . .
H4A H 0.3259(2) 0.20006(13) 0.5564(4) 0.050 Uiso 1 calc R .
C36 C 0.2980(2) 0.15006(10) 0.5753(5) 0.0314(10) Uani 1 d . .
C37 C 0.2489(2) 0.15388(14) 0.6361(4) 0.0419(14) Uani 1 d . .
H5A H 0.2337(2) 0.13121(14) 0.6493(4) 0.063 Uiso 1 calc R .
H5B H 0.2220(2) 0.16792(14) 0.6034(4) 0.063 Uiso 1 calc R .
H5C H 0.2589(2) 0.16501(14) 0.6953(4) 0.063 Uiso 1 calc R .
C42 C 0.1768(2) 0.06445(13) 0.6083(4) 0.0331(12) Uani 1 d . .
H24A H 0.1875(2) 0.04728(13) 0.6518(4) 0.040 Uiso 1 calc R .
C43 C 0.1239(2) 0.07554(14) 0.6102(4) 0.0357(13) Uani 1 d . .
C44 C 0.1079(2) 0.10039(14) 0.5459(4) 0.0423(15) Uani 1 d . .
H16A H 0.0719(2) 0.10849(14) 0.5447(4) 0.051 Uiso 1 calc R .
C45 C 0.1459(2) 0.11304(13) 0.4836(4) 0.0361(12) Uani 1 d . .
H22A H 0.1363(2) 0.13031(13) 0.4396(4) 0.043 Uiso 1 calc R .
C46 C 0.1977(2) 0.10046(12) 0.4857(4) 0.0332(11) Uani 1 d . .
H25A H 0.2231(2) 0.10888(12) 0.4414(4) 0.040 Uiso 1 calc R .
C47 C 0.0824(2) 0.0595(2) 0.6737(5) 0.049(2) Uani 1 d . .
C51 C 0.0979(2) 0.04655(15) 0.7677(5) 0.046(2) Uani 1 d . .
C52 C 0.0691(3) 0.0192(2) 0.8048(6) 0.068(2) Uani 1 d . .
H18A H 0.0414(3) 0.0088(2) 0.7687(6) 0.082 Uiso 1 calc R .
C53 C 0.0806(3) 0.0068(2) 0.8950(7) 0.080(3) Uani 1 d . .
H28A H 0.0601(3) -0.0114(2) 0.9212(7) 0.096 Uiso 1 calc R .
C54 C 0.1211(3) 0.0213(2) 0.9443(6) 0.080(3) Uani 1 d . .
H27A H 0.1292(3) 0.0126(2) 1.0050(6) 0.096 Uiso 1 calc R .
C55 C 0.1516(3) 0.0485(2) 0.9096(5) 0.059(2) Uani 1 d . .
H19A H 0.1796(3) 0.0583(2) 0.9461(5) 0.071 Uiso 1 calc R .
C56 C 0.1400(2) 0.06094(14) 0.8201(5) 0.051(2) Uani 1 d . .
H26A H 0.1606(2) 0.07921(14) 0.7946(5) 0.061 Uiso 1 calc R .
B1 B 0.3931(2) 0.0985(2) 0.4420(4) 0.0322(13) Uani 1 d . .
H1 H 0.4221(2) 0.1086(2) 0.4019(4) 0.039 Uiso 1 calc R .
C1 C 0.5575(3) 0.1820(3) 0.2312(6) 0.094(3) Uani 1 d DU .
Cl2 Cl 0.5194(3) 0.1404(2) 0.2570(7) 0.130(3) Uani 0.50 d PDU 1
Cl3 Cl 0.6265(2) 0.16071(15) 0.2249(4) 0.100(2) Uani 0.50 d PDU 1
Cl2' Cl 0.5546(4) 0.1452(2) 0.2738(6) 0.125(3) Uani 0.50 d PDU 2
Cl3' Cl 0.6183(2) 0.2048(2) 0.2374(3) 0.120(2) Uani 0.50 d PDU 2
C2 C 0.7109(6) 0.2408(5) 0.2675(13) 0.099(6) Uani 0.50 d PDU .
Cl4 Cl 0.6458(2) 0.25192(12) 0.2411(4) 0.0917(14) Uani 0.50 d PDU .
Cl5 Cl 0.7500 0.2500 0.1754(3) 0.0999(11) Uani 1 d SDU .
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 N1 1.906(6) . ?
Mo1 N11 2.175(5) . ?
Mo1 N21 2.179(4) . ?
Mo1 N41 2.185(4) . ?
Mo1 N31 2.263(4) . ?
Mo1 Cl1 2.412(2) . ?
O1 N1 0.996(6) . ?
O2 C47 1.226(7) . ?
N11 C16 1.345(6) . ?
N11 N12 1.370(6) . ?
N12 C13 1.360(7) . ?
N12 B1 1.530(7) . ?
N21 C26 1.341(6) . ?
N21 N22 1.386(6) . ?
N22 C23 1.355(6) . ?
N22 B1 1.563(7) . ?
N31 C36 1.342(6) . ?
N31 N32 1.374(5) . ?
N32 C33 1.352(6) . ?
N32 B1 1.525(7) . ?
N41 C42 1.340(7) . ?
N41 C46 1.351(6) . ?
C13 C15 1.366(8) . ?
C13 C14 1.512(9) . ?
C15 C16 1.363(8) . ?
C16 C17 1.534(8) . ?
C23 C25 1.385(8) . ?
C23 C24 1.503(8) . ?
C25 C26 1.385(8) . ?
C26 C27 1.483(9) . ?
C33 C35 1.399(8) . ?
C33 C34 1.493(8) . ?
C35 C36 1.374(7) . ?
C36 C37 1.504(8) . ?
C42 C43 1.384(7) . ?
C43 C44 1.391(7) . ?
C43 C47 1.507(8) . ?
C44 C45 1.386(8) . ?
C45 C46 1.376(7) . ?
C47 C51 1.481(9) . ?
C51 C52 1.391(8) . ?
C51 C56 1.401(9) . ?
C52 C53 1.401(12) . ?
C53 C54 1.351(12) . ?
C54 C55 1.393(10) . ?
C55 C56 1.394(9) . ?
C1 Cl2' 1.560(12) . ?
C1 Cl3' 1.755(10) . ?
C1 Cl3 1.906(10) . ?
C1 Cl2 1.912(11) . ?
Cl3' Cl4 1.963(8) . ?
C2 Cl5 1.67(2) . ?
C2 Cl4 1.715(14) . ?
Cl5 C2 1.67(2) 14_655 ?
