#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100592.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_4100592
_publ_section_title
;
Crystal and molecular structure of ca170105
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0524447
_journal_year                    2005
_chemical_formula_sum            'C69 H92 B Fe N3 O2 Si'
_chemical_formula_weight         1090.21
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.9570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9630(6)
_cell_length_b                   22.7555(10)
_cell_length_c                   22.4921(11)
_cell_measurement_temperature    173(2)
_cell_volume                     6534.8(5)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.108
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n'
_cod_database_code               4100592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.87124(5) 0.44581(3) 0.80118(3) 0.0413(2) Uani 1 1 d . . .
Si1 Si 0.85983(14) 0.58779(8) 0.85024(8) 0.0669(5) Uani 1 1 d . . .
O1 O 0.8688(4) 0.36901(19) 0.85442(17) 0.0796(13) Uani 1 1 d . . .
N1 N 0.7074(3) 0.44130(17) 0.74064(17) 0.0441(10) Uani 1 1 d . . .
N2 N 0.8855(3) 0.47864(15) 0.71638(15) 0.0340(9) Uani 1 1 d . . .
N3 N 1.0429(3) 0.43421(16) 0.79013(16) 0.0365(9) Uani 1 1 d . . .
C1 C 1.1763(3) 0.4741(2) 0.7339(2) 0.0479(12) Uani 1 1 d . . .
H1C H 1.2268 0.4531 0.7639 0.072 Uiso 1 1 calc R . .
H1B H 1.1938 0.5160 0.7352 0.072 Uiso 1 1 calc R . .
H1A H 1.1791 0.4585 0.6936 0.072 Uiso 1 1 calc R . .
C2 C 1.0690(3) 0.46605(18) 0.74766(19) 0.0328(10) Uani 1 1 d . . .
C3 C 0.9814(3) 0.49470(18) 0.70667(18) 0.0315(10) Uani 1 1 d . . .
C4 C 0.9935(3) 0.5321(2) 0.6606(2) 0.0420(12) Uani 1 1 d . . .
H4 H 1.0612 0.5445 0.6551 0.050 Uiso 1 1 calc R . .
C5 C 0.9049(4) 0.5515(2) 0.6222(2) 0.0522(13) Uani 1 1 d . . .
H5 H 0.9114 0.5779 0.5903 0.063 Uiso 1 1 calc R . .
C6 C 0.8074(4) 0.5327(2) 0.6302(2) 0.0489(13) Uani 1 1 d . . .
H6 H 0.7464 0.5443 0.6030 0.059 Uiso 1 1 calc R . .
C7 C 0.8002(3) 0.4967(2) 0.6785(2) 0.0397(11) Uani 1 1 d . . .
C8 C 0.7006(3) 0.4730(2) 0.6930(2) 0.0495(13) Uani 1 1 d . . .
C9 C 0.6024(4) 0.4863(3) 0.6491(3) 0.088(2) Uani 1 1 d . . .
H9A H 0.5426 0.4674 0.6626 0.132 Uiso 1 1 calc R . .
H9B H 0.6092 0.4711 0.6091 0.132 Uiso 1 1 calc R . .
H9C H 0.5913 0.5289 0.6467 0.132 Uiso 1 1 calc R . .
C10 C 0.8660(4) 0.5100(2) 0.8669(2) 0.0536(13) Uani 1 1 d . . .
C11 C 0.9892(6) 0.6146(3) 0.8440(5) 0.142(4) Uani 1 1 d . . .
H11C H 1.0162 0.5925 0.8126 0.212 Uiso 1 1 calc R . .
H11B H 1.0363 0.6095 0.8827 0.212 Uiso 1 1 calc R . .
H11A H 0.9851 0.6564 0.8334 0.212 Uiso 1 1 calc R . .
C12 C 0.8131(9) 0.6286(3) 0.9110(4) 0.148(4) Uani 1 1 d . . .
H12C H 0.8572 0.6191 0.9497 0.222 Uiso 1 1 calc R . .
H12B H 0.7404 0.6175 0.9122 0.222 Uiso 1 1 calc R . .
H12A H 0.8167 0.6709 0.9033 0.222 Uiso 1 1 calc R . .
C13 C 0.7723(7) 0.6083(3) 0.7785(3) 0.125(3) Uani 1 1 d . . .
H13C H 0.7957 0.5882 0.7446 0.187 Uiso 1 1 calc R . .
H13B H 0.7749 0.6509 0.7727 0.187 Uiso 1 1 calc R . .
H13A H 0.7003 0.5964 0.7805 0.187 Uiso 1 1 calc R . .
C14 C 0.9302(8) 0.3680(4) 0.9182(3) 0.132(3) Uani 1 1 d . . .
H14B H 0.9817 0.4005 0.9222 0.159 Uiso 1 1 calc R . .
H14A H 0.8809 0.3764 0.9463 0.159 Uiso 1 1 calc R . .
C15 C 0.9848(6) 0.3152(4) 0.9375(4) 0.102(2) Uani 1 1 d . . .
H15C H 1.0211 0.3198 0.9793 0.153 Uiso 1 1 calc R . .
H15B H 1.0360 0.3069 0.9113 0.153 Uiso 1 1 calc R . .
H15A H 0.9348 0.2826 0.9353 0.153 Uiso 1 1 calc R . .
C16 C 0.8080(7) 0.3246(5) 0.8415(4) 0.123(3) Uani 1 1 d . . .
H16B H 0.8500 0.2882 0.8490 0.148 Uiso 1 1 calc R . .
H16A H 0.7778 0.3258 0.7980 0.148 Uiso 1 1 calc R . .
C17 C 0.7148(7) 0.3221(6) 0.8795(4) 0.193(6) Uani 1 1 d . . .
H17C H 0.6727 0.2867 0.8685 0.290 Uiso 1 1 calc R . .
H17B H 0.6705 0.3570 0.8707 0.290 Uiso 1 1 calc R . .
H17A H 0.7439 0.3209 0.9227 0.290 Uiso 1 1 calc R . .
C18 C 0.6128(4) 0.4109(3) 0.7524(2) 0.0537(14) Uani 1 1 d . . .
C19 C 0.5876(4) 0.3569(3) 0.7246(3) 0.0637(16) Uani 1 1 d . . .
C20 C 0.5001(5) 0.3274(3) 0.7378(3) 0.082(2) Uani 1 1 d . . .
H20A H 0.4803 0.2906 0.7192 0.098 Uiso 1 1 calc R . .
C21 C 0.4425(5) 0.3511(4) 0.7775(3) 0.096(3) Uani 1 1 d . . .
H21A H 0.3838 0.3301 0.7865 0.115 Uiso 1 1 calc R . .
C22 C 0.4674(4) 0.4042(4) 0.8045(3) 0.079(2) Uani 1 1 d . . .
H22A H 0.4254 0.4199 0.8314 0.095 Uiso 1 1 calc R . .
C23 C 0.5550(4) 0.4357(3) 0.7927(3) 0.0651(16) Uani 1 1 d . . .
C24 C 0.6477(4) 0.3295(3) 0.6802(3) 0.0645(16) Uani 1 1 d . . .
H24A H 0.7123 0.3536 0.6804 0.077 Uiso 1 1 calc R . .
C25 C 0.6827(8) 0.2672(3) 0.6969(4) 0.123(3) Uani 1 1 d . . .
H25A H 0.7235 0.2668 0.7379 0.185 Uiso 1 1 calc R . .
H25B H 0.7260 0.2527 0.6684 0.185 Uiso 1 1 calc R . .
H25C H 0.6210 0.2420 0.6953 0.185 Uiso 1 1 calc R . .
C26 C 0.5881(6) 0.3293(5) 0.6163(3) 0.133(4) Uani 1 1 d . . .
H26A H 0.5648 0.3693 0.6047 0.199 Uiso 1 1 calc R . .
H26B H 0.5270 0.3034 0.6138 0.199 Uiso 1 1 calc R . .
H26C H 0.6337 0.3149 0.5890 0.199 Uiso 1 1 calc R . .
C27 C 0.5785(5) 0.4946(3) 0.8202(3) 0.082(2) Uani 1 1 d . . .
H27A H 0.6502 0.5058 0.8134 0.098 Uiso 1 1 calc R . .
C28 C 0.5802(6) 0.4960(4) 0.8885(3) 0.117(3) Uani 1 1 d . . .
H28A H 0.6298 0.4666 0.9082 0.176 Uiso 1 1 calc R . .
H28B H 0.5101 0.4873 0.8968 0.176 Uiso 1 1 calc R . .
H28C H 0.6019 0.5351 0.9042 0.176 Uiso 1 1 calc R . .
C29 C 0.5018(6) 0.5414(4) 0.7886(4) 0.123(3) Uani 1 1 d . . .
H29A H 0.5019 0.5405 0.7451 0.185 Uiso 1 1 calc R . .
H29B H 0.5237 0.5804 0.8046 0.185 Uiso 1 1 calc R . .
H29C H 0.4310 0.5331 0.7962 0.185 Uiso 1 1 calc R . .
C30 C 1.1225(3) 0.4006(2) 0.8283(2) 0.0390(11) Uani 1 1 d . . .
C31 C 1.1783(3) 0.4253(2) 0.8809(2) 0.0459(13) Uani 1 1 d . . .
C32 C 1.2522(4) 0.3891(3) 0.9162(2) 0.0583(15) Uani 1 1 d . . .
H32A H 1.2925 0.4045 0.9521 0.070 Uiso 1 1 calc R . .
C33 C 1.2681(4) 0.3319(3) 0.9003(2) 0.0582(15) Uani 1 1 d . . .
H33A H 1.3189 0.3085 0.9252 0.070 Uiso 1 1 calc R . .
C34 C 1.2108(4) 0.3083(2) 0.8485(2) 0.0528(13) Uani 1 1 d . . .
H34A H 1.2222 0.2687 0.8380 0.063 Uiso 1 1 calc R . .
C35 C 1.1362(4) 0.3422(2) 0.8114(2) 0.0449(12) Uani 1 1 d . . .
C36 C 1.1644(4) 0.4883(2) 0.8992(2) 0.0538(14) Uani 1 1 d . . .
H36A H 1.1011 0.5039 0.8719 0.065 Uiso 1 1 calc R . .
C37 C 1.1442(5) 0.4946(3) 0.9642(2) 0.0809(19) Uani 1 1 d . . .
H37A H 1.0833 0.4709 0.9694 0.121 Uiso 1 1 calc R . .
H37B H 1.1305 0.5360 0.9723 0.121 Uiso 1 1 calc R . .
H37C H 1.2058 0.4812 0.9925 0.121 Uiso 1 1 calc R . .
C38 C 1.2565(5) 0.5276(3) 0.8910(3) 0.0814(19) Uani 1 1 d . . .
H38A H 1.2681 0.5250 0.8492 0.122 Uiso 1 1 calc R . .
H38B H 1.3196 0.5146 0.9183 0.122 Uiso 1 1 calc R . .
H38C H 1.2408 0.5683 0.9003 0.122 Uiso 1 1 calc R . .
C39 C 1.0761(4) 0.3156(2) 0.7538(2) 0.0539(13) Uani 1 1 d . . .
H39A H 1.0151 0.3419 0.7391 0.065 Uiso 1 1 calc R . .
C40 C 1.1426(5) 0.3128(3) 0.7054(3) 0.085(2) Uani 1 1 d . . .
H40A H 1.1718 0.3518 0.7000 0.127 Uiso 1 1 calc R . .
H40B H 1.0995 0.3001 0.6674 0.127 Uiso 1 1 calc R . .
H40C H 1.1997 0.2847 0.7172 0.127 Uiso 1 1 calc R . .
C41 C 1.0332(5) 0.2539(3) 0.7624(3) 0.086(2) Uani 1 1 d . . .
H41A H 0.9915 0.2548 0.7948 0.129 Uiso 1 1 calc R . .
H41B H 1.0916 0.2264 0.7730 0.129 Uiso 1 1 calc R . .
H41C H 0.9890 0.2412 0.7248 0.129 Uiso 1 1 calc R . .
B1 B 0.7294(4) 0.4017(2) 0.4303(2) 0.0417(13) Uani 1 1 d . . .
C42 C 0.6043(4) 0.3914(2) 0.4275(2) 0.0465(12) Uani 1 1 d . . .
C43 C 0.5537(4) 0.4169(3) 0.4703(2) 0.0683(17) Uani 1 1 d . . .
H43A H 0.5925 0.4437 0.4979 0.082 Uiso 1 1 calc R . .
C44 C 0.4505(5) 0.4063(4) 0.4758(3) 0.091(2) Uani 1 1 d . . .
H44A H 0.4207 0.4247 0.5068 0.109 Uiso 1 1 calc R . .
C45 C 0.3930(5) 0.3690(3) 0.4361(5) 0.103(3) Uani 1 1 d . . .
H45A H 0.3226 0.3603 0.4397 0.124 Uiso 1 1 calc R . .
C46 C 0.4368(5) 0.3440(3) 0.3909(5) 0.124(4) Uani 1 1 d . . .
H46A H 0.3960 0.3190 0.3622 0.149 Uiso 1 1 calc R . .
C47 C 0.5408(4) 0.3551(3) 0.3871(4) 0.084(2) Uani 1 1 d . . .
H47A H 0.5696 0.3372 0.3555 0.101 Uiso 1 1 calc R . .
C48 C 0.7831(3) 0.3677(2) 0.4926(2) 0.0414(11) Uani 1 1 d . . .
C49 C 0.8331(4) 0.3941(2) 0.5454(2) 0.0491(13) Uani 1 1 d . . .
H49A H 0.8377 0.4358 0.5470 0.059 Uiso 1 1 calc R . .
C50 C 0.8764(4) 0.3623(3) 0.5957(2) 0.0637(15) Uani 1 1 d . . .
H50A H 0.9107 0.3822 0.6307 0.076 Uiso 1 1 calc R . .
C51 C 0.8707(5) 0.3023(3) 0.5958(3) 0.0720(17) Uani 1 1 d . . .
H51A H 0.9024 0.2806 0.6302 0.086 Uiso 1 1 calc R . .
C52 C 0.8185(5) 0.2739(3) 0.5456(3) 0.0661(16) Uani 1 1 d . . .
H52A H 0.8123 0.2323 0.5454 0.079 Uiso 1 1 calc R . .
C53 C 0.7750(4) 0.3062(2) 0.4954(2) 0.0530(13) Uani 1 1 d . . .
H53A H 0.7380 0.2860 0.4613 0.064 Uiso 1 1 calc R . .
C54 C 0.7757(4) 0.3726(2) 0.3730(2) 0.0465(12) Uani 1 1 d . . .
C55 C 0.8667(4) 0.3389(2) 0.3784(3) 0.0635(16) Uani 1 1 d . . .
H55A H 0.9034 0.3305 0.4178 0.076 Uiso 1 1 calc R . .
C56 C 0.9070(6) 0.3169(3) 0.3292(4) 0.092(2) Uani 1 1 d . . .
H56A H 0.9696 0.2943 0.3351 0.110 Uiso 1 1 calc R . .
C57 C 0.8545(9) 0.3285(4) 0.2727(4) 0.110(3) Uani 1 1 d . . .
H57A H 0.8794 0.3126 0.2388 0.131 Uiso 1 1 calc R . .
C58 C 0.7684(9) 0.3620(3) 0.2640(3) 0.101(3) Uani 1 1 d . . .
H58A H 0.7341 0.3706 0.2242 0.121 Uiso 1 1 calc R . .
C59 C 0.7279(5) 0.3846(2) 0.3141(2) 0.0725(18) Uani 1 1 d . . .
H59A H 0.6669 0.4086 0.3073 0.087 Uiso 1 1 calc R . .
C60 C 0.7575(3) 0.4716(2) 0.42912(19) 0.0383(11) Uani 1 1 d . . .
C61 C 0.8581(4) 0.4945(2) 0.4470(2) 0.0490(13) Uani 1 1 d . . .
H61A H 0.9131 0.4681 0.4622 0.059 Uiso 1 1 calc R . .
C62 C 0.8819(5) 0.5529(3) 0.4440(2) 0.0594(15) Uani 1 1 d . . .
H62A H 0.9516 0.5659 0.4578 0.071 Uiso 1 1 calc R . .
C63 C 0.8066(5) 0.5930(2) 0.4212(2) 0.0594(15) Uani 1 1 d . . .
H63A H 0.8229 0.6336 0.4195 0.071 Uiso 1 1 calc R . .
C64 C 0.7074(5) 0.5730(2) 0.4009(3) 0.0624(16) Uani 1 1 d . . .
H64A H 0.6541 0.5998 0.3839 0.075 Uiso 1 1 calc R . .
C65 C 0.6841(4) 0.5139(2) 0.4050(2) 0.0517(13) Uani 1 1 d . . .
H65A H 0.6143 0.5014 0.3905 0.062 Uiso 1 1 calc R . .
O1S O 0.1715(6) 0.1841(3) 0.5377(4) 0.154(2) Uani 1 1 d . . .
C1S C 0.2168(15) 0.2294(7) 0.5646(9) 0.297(12) Uani 1 1 d . . .
H1SA H 0.2022 0.2286 0.6064 0.356 Uiso 1 1 calc R . .
H1SB H 0.1801 0.2642 0.5449 0.356 Uiso 1 1 calc R . .
C2S C 0.3207(9) 0.2399(6) 0.5690(6) 0.197(6) Uani 1 1 d . . .
H2SA H 0.3391 0.2759 0.5924 0.296 Uiso 1 1 calc R . .
H2SB H 0.3377 0.2447 0.5285 0.296 Uiso 1 1 calc R . .
H2SC H 0.3604 0.2068 0.5893 0.296 Uiso 1 1 calc R . .
C3S C 0.0652(12) 0.1760(10) 0.5291(15) 0.43(2) Uani 1 1 d . . .
H3SA H 0.0406 0.1952 0.5636 0.518 Uiso 1 1 calc R . .
H3SB H 0.0356 0.1991 0.4928 0.518 Uiso 1 1 calc R . .
C4S C 0.0252(11) 0.1303(8) 0.5234(10) 0.304(13) Uani 1 1 d . . .
H4SA H -0.0509 0.1351 0.5190 0.456 Uiso 1 1 calc R . .
H4SB H 0.0503 0.1062 0.5591 0.456 Uiso 1 1 calc R . .
H4SC H 0.0423 0.1109 0.4874 0.456 Uiso 1 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
Fe1 C10 2.088(5) . ?
Fe1 N2 2.087(3) . ?
Fe1 O1 2.122(4) . ?
Fe1 N3 2.297(3) . ?
Fe1 N1 2.319(4) . ?
Si1 C10 1.808(6) . ?
Si1 C11 1.813(8) . ?
Si1 C12 1.839(7) . ?
Si1 C13 1.864(7) . ?
O1 C16 1.284(9) . ?
O1 C14 1.516(9) . ?
N1 C8 1.282(6) . ?
N1 C18 1.470(6) . ?
N2 C7 1.340(5) . ?
N2 C3 1.349(5) . ?
N3 C2 1.290(5) . ?
N3 C30 1.443(5) . ?
C1 C2 1.487(6) . ?
C2 C3 1.484(6) . ?
C3 C4 1.372(6) . ?
C4 C5 1.384(6) . ?
C5 C6 1.375(6) . ?
C6 C7 1.376(6) . ?
C7 C8 1.487(6) . ?
C8 C9 1.501(7) . ?
C14 C15 1.424(11) . ?
C16 C17 1.597(11) . ?
C18 C23 1.392(8) . ?
C18 C19 1.392(8) . ?
C19 C20 1.394(8) . ?
C19 C24 1.506(8) . ?
C20 C21 1.370(10) . ?
C21 C22 1.365(10) . ?
C22 C23 1.407(8) . ?
C23 C27 1.485(9) . ?
C24 C26 1.509(8) . ?
C24 C25 1.515(9) . ?
C27 C28 1.532(9) . ?
C27 C29 1.545(9) . ?
C30 C31 1.393(7) . ?
C30 C35 1.401(7) . ?
C31 C32 1.402(7) . ?
C31 C36 1.509(7) . ?
C32 C33 1.374(8) . ?
C33 C34 1.378(7) . ?
C34 C35 1.397(6) . ?
C35 C39 1.516(7) . ?
C36 C38 1.528(8) . ?
C36 C37 1.537(7) . ?
C39 C40 1.503(8) . ?
C39 C41 1.534(8) . ?
B1 C42 1.629(7) . ?
B1 C60 1.633(7) . ?
B1 C54 1.652(7) . ?
B1 C48 1.646(7) . ?
C42 C43 1.383(7) . ?
C42 C47 1.388(7) . ?
C43 C44 1.385(8) . ?
C44 C45 1.357(10) . ?
C45 C46 1.373(12) . ?
C46 C47 1.389(9) . ?
C48 C49 1.387(6) . ?
C48 C53 1.405(7) . ?
C49 C50 1.378(7) . ?
C50 C51 1.366(8) . ?
C51 C52 1.373(8) . ?
C52 C53 1.385(7) . ?
C54 C59 1.388(7) . ?
C54 C55 1.394(7) . ?
C55 C56 1.395(8) . ?
C56 C57 1.361(11) . ?
C57 C58 1.337(11) . ?
C58 C59 1.420(9) . ?
C60 C65 1.396(7) . ?
C60 C61 1.398(6) . ?
C61 C62 1.369(7) . ?
C62 C63 1.369(8) . ?
C63 C64 1.366(8) . ?
C64 C65 1.386(7) . ?
O1S C1S 1.284(13) . ?
O1S C3S 1.371(15) . ?
C1S C2S 1.354(18) . ?
C3S C4S 1.16(2) . ?
