#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051417.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_7051417
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              355
_journal_page_last               358
_journal_paper_doi               10.1039/a809881f
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C54 H40 B2 Fe N6 O6 S6'
_chemical_formula_weight         1138.75
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.874(3)
_cell_length_b                   20.477(4)
_cell_length_c                   31.705(6)
_cell_measurement_temperature    293(2)
_cell_volume                     10600(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.431
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7051417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.58418(4) 0.61429(3) 0.36179(2) 0.0385(2) Uani 1 d . . .
S1 S 0.63112(8) 0.54126(6) 0.23802(4) 0.0522(4) Uani 1 d . . .
S2 S 0.77795(10) 0.52184(7) 0.46677(5) 0.0652(4) Uani 1 d . . .
S3 S 0.34349(8) 0.53351(7) 0.37174(5) 0.0584(4) Uani 1 d . . .
S4 S 0.78337(10) 0.68803(7) 0.47111(5) 0.0711(5) Uani 1 d . . .
S5 S 0.34150(8) 0.69682(7) 0.36545(4) 0.0550(4) Uani 1 d . . .
S6 S 0.63098(9) 0.70561(7) 0.24282(4) 0.0566(4) Uani 1 d . . .
O1 O 0.5647(2) 0.49649(14) 0.30995(10) 0.0486(8) Uani 1 d . . .
O2 O 0.6585(2) 0.48839(14) 0.38229(10) 0.0484(9) Uani 1 d . . .
O3 O 0.5116(2) 0.48960(15) 0.37501(11) 0.0514(9) Uani 1 d . . .
O4 O 0.6340(2) 0.73255(14) 0.41129(10) 0.0499(9) Uani 1 d . . .
O5 O 0.50264(19) 0.73902(14) 0.35656(10) 0.0468(8) Uani 1 d . . .
O6 O 0.63108(19) 0.73911(14) 0.33407(10) 0.0463(8) Uani 1 d . . .
N1 N 0.5773(2) 0.56217(17) 0.31067(12) 0.0413(10) Uani 1 d . . .
N2 N 0.6648(2) 0.55363(18) 0.39104(13) 0.0418(10) Uani 1 d . . .
N3 N 0.5043(2) 0.55601(18) 0.37490(12) 0.0440(10) Uani 1 d . . .
N4 N 0.6439(2) 0.66621(18) 0.40925(12) 0.0426(10) Uani 1 d . . .
N5 N 0.4950(2) 0.67279(18) 0.35859(11) 0.0402(9) Uani 1 d . . .
N6 N 0.6227(2) 0.67428(17) 0.32519(12) 0.0407(9) Uani 1 d . . .
B1 B 0.5773(4) 0.4673(3) 0.3544(2) 0.0485(15) Uani 1 d . . .
B2 B 0.5908(4) 0.7611(3) 0.36812(19) 0.0458(14) Uani 1 d . . .
C1 C 0.6062(3) 0.5868(2) 0.27989(15) 0.0416(12) Uani 1 d . . .
C2 C 0.7171(3) 0.5721(2) 0.42651(16) 0.0454(12) Uani 1 d . . .
C3 C 0.4313(3) 0.5794(2) 0.37308(14) 0.0441(12) Uani 1 d . . .
C4 C 0.7108(3) 0.6418(2) 0.43426(16) 0.0473(13) Uani 1 d . . .
C5 C 0.4282(3) 0.6495(2) 0.36616(15) 0.0432(12) Uani 1 d . . .
C6 C 0.6234(3) 0.6558(2) 0.28594(15) 0.0402(12) Uani 1 d . . .
C7 C 0.5772(2) 0.38989(12) 0.35009(12) 0.0530(13) Uani 1 d G . .
C8 C 0.6015(3) 0.36091(17) 0.31574(12) 0.100(3) Uani 1 d G . .
H8 H 0.6144 0.3867 0.2943 0.121 Uiso 1 calc R . .
C9 C 0.6066(3) 0.29330(18) 0.31346(14) 0.117(3) Uani 1 d G . .
H9 H 0.6228 0.2739 0.2905 0.141 Uiso 1 calc R . .
C10 C 0.5873(3) 0.25468(12) 0.34553(15) 0.086(2) Uani 1 d G . .
H10 H 0.5906 0.2094 0.3440 0.103 Uiso 1 calc R . .
C11 C 0.5629(3) 0.28366(15) 0.37987(12) 0.0813(19) Uani 1 d G . .
H11 H 0.5500 0.2578 0.4013 0.098 Uiso 1 calc R . .
C12 C 0.5579(2) 0.35127(16) 0.38216(10) 0.0653(16) Uani 1 d G . .
H12 H 0.5417 0.3707 0.4051 0.078 Uiso 1 calc R . .
C13 C 0.5981(2) 0.83918(12) 0.36860(11) 0.0479(13) Uani 1 d G . .
C14 C 0.6434(2) 0.87319(18) 0.40462(10) 0.0632(15) Uani 1 d G . .
H14 H 0.6662 0.8511 0.4305 0.076 Uiso 1 calc R . .
C15 C 0.6546(2) 0.94018(18) 0.40200(13) 0.0762(18) Uani 1 d G . .
H15 H 0.6848 0.9629 0.4261 0.091 Uiso 1 calc R . .
C16 C 0.6205(3) 0.97317(12) 0.36336(16) 0.088(2) Uani 1 d G . .
H16 H 0.6279 1.0180 0.3616 0.105 Uiso 1 calc R . .
C17 C 0.5752(3) 0.93916(18) 0.32735(12) 0.091(2) Uani 1 d G . .
H17 H 0.5524 0.9612 0.3015 0.109 Uiso 1 calc R . .
C18 C 0.5640(2) 0.87217(17) 0.32996(10) 0.0759(19) Uani 1 d G . .
H18 H 0.5337 0.8494 0.3059 0.091 Uiso 1 calc R . .
C19 C 0.73917(18) 0.55309(18) 0.25603(12) 0.0520(13) Uani 1 d G . .
C20 C 0.7811(2) 0.58653(18) 0.23019(10) 0.0648(16) Uani 1 d G . .
H20 H 0.7525 0.6043 0.2037 0.078 Uiso 1 calc R . .
C21 C 0.8657(2) 0.5933(2) 0.24389(16) 0.086(2) Uani 1 d G . .
H21 H 0.8937 0.6157 0.2266 0.103 Uiso 1 calc R . .
C22 C 0.90833(18) 0.5667(2) 0.28344(17) 0.099(2) Uani 1 d G . .
H22 H 0.9649 0.5713 0.2926 0.119 Uiso 1 calc R . .
C23 C 0.8664(3) 0.5333(2) 0.30928(12) 0.100(2) Uani 1 d G . .
H23 H 0.8950 0.5155 0.3357 0.120 Uiso 1 calc R . .
C24 C 0.7819(3) 0.52647(19) 0.29557(12) 0.0764(18) Uani 1 d G . .
H24 H 0.7538 0.5041 0.3129 0.092 Uiso 1 calc R . .
C25 C 0.8250(2) 0.46627(17) 0.43900(13) 0.0558(14) Uani 1 d G . .
C26 C 0.9023(2) 0.4796(2) 0.43310(16) 0.094(2) Uani 1 d G . .
H26 H 0.9279 0.5190 0.4428 0.112 Uiso 1 calc R . .
C27 C 0.9412(3) 0.4341(3) 0.41276(19) 0.124(4) Uani 1 d G . .
H27 H 0.9929 0.4430 0.4088 0.149 Uiso 1 calc R . .
C28 C 0.9029(4) 0.3752(3) 0.39832(16) 0.144(4) Uani 1 d G . .
H28 H 0.9290 0.3447 0.3847 0.172 Uiso 1 calc R . .
C29 C 0.8257(4) 0.36183(18) 0.40421(18) 0.135(4) Uani 1 d G . .
H29 H 0.8001 0.3224 0.3945 0.162 Uiso 1 calc R . .
C30 C 0.7867(2) 0.4074(2) 0.42455(17) 0.093(2) Uani 1 d G . .
H30 H 0.7350 0.3984 0.4285 0.111 Uiso 1 calc R . .
C31 C 0.3716(2) 0.47821(19) 0.41595(13) 0.0614(15) Uani 1 d G . .
C32 C 0.3934(3) 0.5003(2) 0.45878(15) 0.088(2) Uani 1 d G . .
H32 H 0.3995 0.5448 0.4645 0.106 Uiso 1 calc R . .
C33 C 0.4060(3) 0.4559(4) 0.49300(12) 0.126(4) Uani 1 d G . .
H33 H 0.4206 0.4707 0.5217 0.151 Uiso 1 calc R . .
C34 C 0.3969(3) 0.3894(3) 0.48438(19) 0.156(5) Uani 1 d G . .
H34 H 0.4053 0.3597 0.5073 0.187 Uiso 1 calc R . .
C35 C 0.3751(3) 0.36730(18) 0.4416(2) 0.140(4) Uani 1 d G . .
H35 H 0.3690 0.3228 0.4358 0.168 Uiso 1 calc R . .
C36 C 0.3625(3) 0.4117(2) 0.40734(16) 0.097(2) Uani 1 d G . .
H36 H 0.3479 0.3969 0.3787 0.116 Uiso 1 calc R . .
C37 C 0.8742(2) 0.66623(18) 0.45530(13) 0.0608(15) Uani 1 d G . .
H37 H 0.8257 0.6770 0.4624 0.073 Uiso 1 calc R . .
C38 C 0.8761(2) 0.6609(2) 0.41185(11) 0.0747(18) Uani 1 d G . .
H38 H 0.8287 0.6681 0.3899 0.090 Uiso 1 calc R . .
C39 C 0.9487(3) 0.6448(2) 0.40124(13) 0.091(2) Uani 1 d G . .
H39 H 0.9499 0.6412 0.3722 0.109 Uiso 1 calc R . .
C40 C 1.0195(2) 0.6340(2) 0.4341(2) 0.098(2) Uani 1 d G . .
H40 H 1.0681 0.6232 0.4270 0.118 Uiso 1 calc R . .
C41 C 1.0177(2) 0.6393(2) 0.47753(17) 0.094(2) Uani 1 d G . .
H41 H 1.0650 0.6321 0.4995 0.113 Uiso 1 calc R . .
C42 C 0.9450(3) 0.6555(2) 0.48814(10) 0.0772(18) Uani 1 d G . .
H42 H 0.9438 0.6590 0.5172 0.093 Uiso 1 calc R . .
C43 C 0.3375(2) 0.6865(2) 0.42042(10) 0.0593(15) Uani 1 d G . .
H43 H 0.3409 0.6896 0.3917 0.071 Uiso 1 calc R . .
C44 C 0.4059(2) 0.6996(2) 0.45430(13) 0.0735(17) Uani 1 d G . .
H44 H 0.4551 0.7115 0.4482 0.088 Uiso 1 calc R . .
C45 C 0.4009(3) 0.6949(2) 0.49729(11) 0.094(2) Uani 1 d G . .
H45 H 0.4466 0.7037 0.5200 0.113 Uiso 1 calc R . .
C46 C 0.3274(3) 0.6772(3) 0.50638(11) 0.130(3) Uani 1 d G . .
H46 H 0.3240 0.6741 0.5351 0.155 Uiso 1 calc R . .
C47 C 0.2590(3) 0.6641(3) 0.47250(15) 0.158(4) Uani 1 d G . .
H47 H 0.2099 0.6523 0.4786 0.190 Uiso 1 calc R . .
C48 C 0.2641(2) 0.6688(3) 0.42952(13) 0.113(3) Uani 1 d G . .
H48 H 0.2183 0.6600 0.4068 0.135 Uiso 1 calc R . .
C49 C 0.7115(2) 0.76055(18) 0.26530(13) 0.0581(15) Uani 1 d G . .
H49 H 0.6688 0.7311 0.2559 0.070 Uiso 1 calc R . .
C50 C 0.7006(3) 0.8259(2) 0.25347(16) 0.103(2) Uani 1 d G . .
H50 H 0.6505 0.8402 0.2362 0.124 Uiso 1 calc R . .
C51 C 0.7645(4) 0.87001(16) 0.2675(2) 0.146(4) Uani 1 d G . .
H51 H 0.7572 0.9138 0.2596 0.176 Uiso 1 calc R . .
C52 C 0.8392(3) 0.8487(3) 0.29332(18) 0.118(3) Uani 1 d G . .
H52 H 0.8820 0.8782 0.3027 0.142 Uiso 1 calc R . .
C53 C 0.8502(2) 0.7833(3) 0.30515(15) 0.104(2) Uani 1 d G . .
H53 H 0.9002 0.7691 0.3224 0.125 Uiso 1 calc R . .
C54 C 0.7863(3) 0.73925(18) 0.29114(14) 0.0764(18) Uani 1 d G . .
H54 H 0.7936 0.6955 0.2991 0.092 Uiso 1 calc R . .
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
Fe N2 1.901(4) . ?
Fe N5 1.906(4) . ?
Fe N4 1.909(4) . ?
Fe N6 1.913(4) . ?
Fe N1 1.920(4) . ?
Fe N3 1.922(4) . ?
S1 C1 1.758(5) . ?
S1 C19 1.784(3) . ?
S2 C25 1.748(3) . ?
S2 C2 1.756(5) . ?
S3 C3 1.747(5) . ?
S3 C31 1.771(3) . ?
S4 C4 1.743(5) . ?
S4 C37 1.786(4) . ?
S5 C5 1.750(5) . ?
S5 C43 1.773(3) . ?
S6 C6 1.736(5) . ?
S6 C49 1.769(3) . ?
O1 N1 1.361(4) . ?
O1 B1 1.495(7) . ?
O2 N2 1.363(5) . ?
O2 B1 1.495(7) . ?
O3 N3 1.365(5) . ?
O3 B1 1.494(6) . ?
O4 N4 1.372(5) . ?
O4 B2 1.498(6) . ?
O5 N5 1.365(5) . ?
O5 B2 1.509(7) . ?
O6 N6 1.357(5) . ?
O6 B2 1.484(6) . ?
N1 C1 1.297(6) . ?
N2 C2 1.299(6) . ?
N3 C3 1.309(6) . ?
N4 C4 1.303(6) . ?
N5 C5 1.301(6) . ?
N6 C6 1.303(5) . ?
B1 C7 1.592(6) . ?
B2 C13 1.603(6) . ?
C1 C6 1.447(6) . ?
C2 C4 1.457(7) . ?
C3 C5 1.451(7) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C41 C42 1.3900 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C49 C50 1.3900 . ?
C49 C54 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
