#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060495.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_4060495
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050010e
_journal_year                    2005
_chemical_formula_moiety         ' C72 H100 B1 F24 N8 Rh1 Si4 '
_chemical_formula_sum            'C72 H100 B F24 N8 Rh Si4'
_chemical_formula_weight         1759.65
_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
_cell_angle_beta                 103.192(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9469(6)
_cell_length_b                   20.6092(6)
_cell_length_c                   19.3746(4)
_cell_measurement_temperature    173
_cell_volume                     8143.3(4)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.435
_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      'C 2/c'
_cod_original_formula_sum        ' C72 H100 B1 F24 N8 Rh1 Si4 '
_cod_database_code               4060495
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_attached_hydrogens
Rh1 Rh 0.5000 -0.067759(18) 0.7500 0.0180 1.0000 Uani .
Si1 Si 0.38907(4) -0.06890(5) 0.70161(4) 0.0245 1.0000 Uani .
Si2 Si 0.5000 0.04331(7) 0.7500 0.0290 1.0000 Uani .
Si3 Si 0.5000 -0.18011(6) 0.7500 0.0234 1.0000 Uani .
N1 N 0.34325(13) -0.10100(15) 0.62446(15) 0.0310 1.0000 Uani .
N2 N 0.32241(13) -0.03888(15) 0.72835(15) 0.0302 1.0000 Uani .
N3 N 0.52414(17) 0.09987(16) 0.81539(18) 0.0404 1.0000 Uani .
N4 N 0.54013(14) -0.23662(14) 0.71092(16) 0.0313 1.0000 Uani .
C1 C 0.27466(18) -0.0805(2) 0.6133(2) 0.0488 1.0000 Uani .
C2 C 0.26178(17) -0.0647(3) 0.6832(2) 0.0526 1.0000 Uani .
C3 C 0.5249(3) 0.1649(2) 0.7849(3) 0.0645 1.0000 Uani .
C4 C 0.5130(2) -0.30187(19) 0.7167(2) 0.0449 1.0000 Uani .
C5 C 0.35774(18) -0.14080(19) 0.56604(18) 0.0343 1.0000 Uani .
C6 C 0.4295(2) -0.1460(4) 0.5711(3) 0.0799 1.0000 Uani .
C7 C 0.3287(5) -0.2081(3) 0.5695(4) 0.1189 1.0000 Uani .
C8 C 0.3282(3) -0.1115(3) 0.4954(2) 0.0735 1.0000 Uani .
C9 C 0.31247(17) -0.00057(18) 0.7895(2) 0.0340 1.0000 Uani .
C10 C 0.2682(2) -0.0367(3) 0.8292(3) 0.0558 1.0000 Uani .
C11 C 0.2799(3) 0.0646(2) 0.7632(3) 0.0646 1.0000 Uani .
C12 C 0.3767(2) 0.0127(3) 0.8407(2) 0.0513 1.0000 Uani .
C13 C 0.5593(2) 0.0953(2) 0.8906(2) 0.0457 1.0000 Uani .
C14 C 0.5409(3) 0.0320(3) 0.9219(2) 0.0584 1.0000 Uani .
C15 C 0.6331(3) 0.0950(4) 0.8961(4) 0.0845 1.0000 Uani .
C16 C 0.5418(3) 0.1502(3) 0.9348(3) 0.0769 1.0000 Uani .
C17 C 0.58972(17) -0.23522(18) 0.6681(2) 0.0333 1.0000 Uani .
C18 C 0.6063(2) -0.1661(2) 0.6518(3) 0.0501 1.0000 Uani .
C19 C 0.6518(2) -0.2691(3) 0.7073(3) 0.0665 1.0000 Uani .
C20 C 0.5639(2) -0.2695(2) 0.5970(2) 0.0421 1.0000 Uani .
C21 C 1.00396(14) -0.02522(15) 0.81679(16) 0.0228 1.0000 Uani .
C22 C 0.95260(14) -0.01140(16) 0.84931(16) 0.0238 1.0000 Uani .
C23 C 0.95826(15) 0.03379(15) 0.90312(16) 0.0233 1.0000 Uani .
C24 C 0.90030(16) 0.04705(17) 0.93361(18) 0.0294 1.0000 Uani .
C25 C 1.01574(14) 0.06831(17) 0.92736(15) 0.0254 1.0000 Uani .
C26 C 1.06675(15) 0.05650(15) 0.89465(16) 0.0256 1.0000 Uani .
C27 C 1.06062(15) 0.01164(16) 0.84102(16) 0.0249 1.0000 Uani .
C28 C 1.12993(18) 0.0920(2) 0.9171(2) 0.0367 1.0000 Uani .
C29 C 0.93673(14) -0.12296(16) 0.73705(16) 0.0240 1.0000 Uani .
C30 C 0.89755(15) -0.13672(16) 0.67061(16) 0.0268 1.0000 Uani .
C31 C 0.84736(15) -0.18255(17) 0.66149(17) 0.0282 1.0000 Uani .
C32 C 0.80728(16) -0.19495(18) 0.58796(19) 0.0392 1.0000 Uani .
C33 C 0.83491(16) -0.21565(17) 0.71832(19) 0.0313 1.0000 Uani .
C34 C 0.87334(16) -0.20299(16) 0.78479(18) 0.0283 1.0000 Uani .
C35 C 0.92375(15) -0.15836(15) 0.79439(17) 0.0251 1.0000 Uani .
C36 C 0.86053(17) -0.23878(17) 0.84721(19) 0.0391 1.0000 Uani .
B1 B 1.0000 -0.0745(3) 0.7500 0.0234 1.0000 Uani .
F1 F 0.91566(11) 0.07691(12) 0.99591(12) 0.0465 1.0000 Uani .
F2 F 0.85550(11) 0.08345(12) 0.89077(13) 0.0465 1.0000 Uani .
F3 F 0.86915(11) -0.00786(11) 0.94373(12) 0.0412 1.0000 Uani .
F4 F 1.13263(12) 0.13091(12) 0.97204(14) 0.0517 1.0000 Uani .
F5 F 1.1804(1) 0.05137(12) 0.93629(14) 0.0496 1.0000 Uani .
F6 F 1.14297(14) 0.12775(15) 0.86446(15) 0.0629 1.0000 Uani .
F70 F 0.8436(6) -0.2008(7) 0.5429(7) 0.0777 0.5000 Uani .
F80 F 0.7624(4) -0.1519(5) 0.5644(7) 0.0968 0.5000 Uani .
F90 F 0.7778(5) -0.2515(4) 0.5858(6) 0.0818 0.5000 Uani .
F71 F 0.8394(6) -0.2190(6) 0.5447(6) 0.0723 0.5000 Uani .
F81 F 0.7883(4) -0.1395(4) 0.5560(6) 0.0772 0.5000 Uani .
F91 F 0.7538(4) -0.2277(6) 0.5836(6) 0.1004 0.5000 Uani .
F100 F 0.8645(6) -0.3014(3) 0.8408(4) 0.0889 0.5000 Uani .
F110 F 0.7990(3) -0.2576(5) 0.8367(4) 0.0825 0.5000 Uani .
F120 F 0.9065(4) -0.2308(4) 0.9062(3) 0.0695 0.5000 Uani .
F101 F 0.8915(5) -0.2927(5) 0.8584(7) 0.1303 0.5000 Uani .
F111 F 0.8066(5) -0.2258(6) 0.8639(6) 0.1121 0.5000 Uani .
F121 F 0.8688(8) -0.2040(5) 0.9033(4) 0.1233 0.5000 Uani .
H11 H 0.24431(18) -0.1161(2) 0.5896(2) 0.0586 1.0000 Uiso .
H12 H 0.26624(18) -0.0410(2) 0.5812(2) 0.0586 1.0000 Uiso .
H21 H 0.24763(17) -0.1055(3) 0.7056(2) 0.0604 1.0000 Uiso .
H22 H 0.22542(17) -0.0322(3) 0.6783(2) 0.0604 1.0000 Uiso .
H31 H 0.5154(3) 0.1990(2) 0.8177(3) 0.0801 1.0000 Uiso .
H32 H 0.5705(3) 0.1740(2) 0.7763(3) 0.0801 1.0000 Uiso .
H41 H 0.5477(2) -0.33645(19) 0.7195(2) 0.0561 1.0000 Uiso .
H42 H 0.4764(2) -0.31180(19) 0.6739(2) 0.0561 1.0000 Uiso .
H61 H 0.4382(2) -0.1726(4) 0.5306(3) 0.0926 1.0000 Uiso .
H62 H 0.4534(2) -0.1657(4) 0.6168(3) 0.0926 1.0000 Uiso .
H63 H 0.4483(2) -0.1009(4) 0.5673(3) 0.0926 1.0000 Uiso .
H71 H 0.3366(5) -0.2371(3) 0.5310(4) 0.1392 1.0000 Uiso .
H72 H 0.3482(5) -0.2286(3) 0.6168(4) 0.1392 1.0000 Uiso .
H73 H 0.2790(5) -0.2058(3) 0.5650(4) 0.1392 1.0000 Uiso .
H81 H 0.3391(3) -0.1381(3) 0.4565(2) 0.0844 1.0000 Uiso .
H82 H 0.3478(3) -0.0664(3) 0.4932(2) 0.0844 1.0000 Uiso .
H83 H 0.2798(3) -0.1068(3) 0.4877(2) 0.0844 1.0000 Uiso .
H101 H 0.2618(2) -0.0110(3) 0.8711(3) 0.0690 1.0000 Uiso .
H102 H 0.2889(2) -0.0799(3) 0.8474(3) 0.0690 1.0000 Uiso .
H103 H 0.2245(2) -0.0457(3) 0.7970(3) 0.0690 1.0000 Uiso .
H141 H 0.5639(3) 0.0283(3) 0.9735(2) 0.0681 1.0000 Uiso .
H142 H 0.5529(3) -0.0065(3) 0.8959(2) 0.0681 1.0000 Uiso .
H143 H 0.4920(3) 0.0306(3) 0.9187(2) 0.0681 1.0000 Uiso .
H151 H 0.6586(3) 0.0922(4) 0.9457(4) 0.0963 1.0000 Uiso .
H152 H 0.6470(3) 0.1363(4) 0.8739(4) 0.0963 1.0000 Uiso .
H153 H 0.6458(3) 0.0573(4) 0.8681(4) 0.0963 1.0000 Uiso .
H161 H 0.5666(3) 0.1452(3) 0.9856(3) 0.0929 1.0000 Uiso .
H162 H 0.5536(3) 0.1935(3) 0.9170(3) 0.0929 1.0000 Uiso .
H163 H 0.4937(3) 0.1497(3) 0.9331(3) 0.0929 1.0000 Uiso .
H181 H 0.6398(2) -0.1655(2) 0.6224(3) 0.0618 1.0000 Uiso .
H182 H 0.6236(2) -0.1412(2) 0.6969(3) 0.0618 1.0000 Uiso .
H183 H 0.5654(2) -0.1435(2) 0.6247(3) 0.0618 1.0000 Uiso .
H191 H 0.6857(2) -0.2693(3) 0.6789(3) 0.0784 1.0000 Uiso .
H192 H 0.6696(2) -0.2482(3) 0.7544(3) 0.0784 1.0000 Uiso .
H193 H 0.6409(2) -0.3163(3) 0.7166(3) 0.0784 1.0000 Uiso .
H201 H 0.5974(2) -0.2687(2) 0.5675(2) 0.0526 1.0000 Uiso .
H202 H 0.5530(2) -0.3162(2) 0.6051(2) 0.0526 1.0000 Uiso .
H203 H 0.5229(2) -0.2476(2) 0.5701(2) 0.0526 1.0000 Uiso .
H221 H 0.90979(14) -0.03520(16) 0.83285(16) 0.0261 1.0000 Uiso .
H251 H 1.01982(14) 0.10113(17) 0.96701(15) 0.0280 1.0000 Uiso .
H271 H 1.09861(15) 0.00507(16) 0.81784(16) 0.0282 1.0000 Uiso .
H301 H 0.90555(15) -0.11297(16) 0.62790(16) 0.0302 1.0000 Uiso .
H331 H 0.79794(16) -0.24829(17) 0.71152(19) 0.0364 1.0000 Uiso .
H351 H 0.95185(15) -0.15092(15) 0.84369(17) 0.0288 1.0000 Uiso .
H1221 H 0.3694(2) 0.0386(3) 0.8823(2) 0.0607 1.0000 Uiso .
H1222 H 0.3980(2) -0.0298(3) 0.8593(2) 0.0607 1.0000 Uiso .
H1223 H 0.4074(2) 0.0370(3) 0.8175(2) 0.0607 1.0000 Uiso .
H1241 H 0.2726(3) 0.0914(2) 0.8037(3) 0.0758 1.0000 Uiso .
H1242 H 0.3081(3) 0.0896(2) 0.7370(3) 0.0758 1.0000 Uiso .
H1243 H 0.2361(3) 0.0563(2) 0.7297(3) 0.0758 1.0000 Uiso .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rh1 . Si1 . 2.2988(8) yes
Rh1 . Si1 5_656 2.2988(8) yes
Rh1 . Si2 . 2.2891(15) yes
Rh1 . Si3 . 2.3155(14) yes
Si1 . N1 . 1.714(3) yes
Si1 . N2 . 1.712(3) yes
Si2 . N3 . 1.711(3) yes
Si2 . N3 5_656 1.711(3) yes
Si3 . N4 . 1.711(3) yes
Si3 . N4 5_656 1.711(3) yes
N1 . C1 . 1.466(4) yes
N1 . C5 . 1.484(4) yes
N2 . C2 . 1.468(5) yes
N2 . C9 . 1.477(4) yes
N3 . C3 . 1.466(6) yes
N3 . C13 . 1.478(5) yes
N4 . C4 . 1.475(5) yes
N4 . C17 . 1.470(4) yes
C1 . C2 . 1.475(6) yes
C1 . H11 . 1.010 no
C1 . H12 . 1.015 no
C2 . H21 . 1.020 no
C2 . H22 . 1.003 no
C3 . C3 5_656 1.509(12) yes
C3 . H31 . 0.998 no
C3 . H32 . 1.024 no
C4 . C4 5_656 1.508(8) yes
C4 . H41 . 1.011 no
C4 . H42 . 1.014 no
C5 . C6 . 1.487(6) yes
C5 . C7 . 1.523(7) yes
C5 . C8 . 1.494(6) yes
C6 . H61 . 1.008 no
C6 . H62 . 0.998 no
C6 . H63 . 1.019 no
C7 . H71 . 0.998 no
C7 . H72 . 1.008 no
C7 . H73 . 1.025 no
C8 . H81 . 0.999 no
C8 . H82 . 1.022 no
C8 . H83 . 0.995 no
C9 . C10 . 1.528(6) yes
C9 . C11 . 1.540(6) yes
C9 . C12 . 1.504(6) yes
C10 . H101 . 1.003 no
C10 . H102 . 1.016 no
C10 . H103 . 1.000 no
C11 . H1241 . 1.000 no
C11 . H1242 . 1.003 no
C11 . H1243 . 1.011 no
C12 . H1221 . 1.007 no
C12 . H1222 . 1.012 no
C12 . H1223 . 0.999 no
C13 . C14 . 1.524(7) yes
C13 . C15 . 1.525(7) yes
C13 . C16 . 1.513(6) yes
C14 . H141 . 1.008 no
C14 . H142 . 1.003 no
C14 . H143 . 1.013 no
C15 . H151 . 0.989 no
C15 . H152 . 1.027 no
C15 . H153 . 1.018 no
C16 . H161 . 1.007 no
C16 . H162 . 1.009 no
C16 . H163 . 1.000 no
C17 . C18 . 1.516(6) yes
C17 . C19 . 1.517(6) yes
C17 . C20 . 1.532(5) yes
C18 . H181 . 0.999 no
C18 . H182 . 1.006 no
C18 . H183 . 1.011 no
C19 . H191 . 0.994 no
C19 . H192 . 1.001 no
C19 . H193 . 1.024 no
C20 . H201 . 1.003 no
C20 . H202 . 1.011 no
C20 . H203 . 1.005 no
C21 . C22 . 1.395(4) yes
C21 . C27 . 1.397(4) yes
C21 . B1 . 1.632(5) yes
C22 . C23 . 1.383(4) yes
C22 . H221 . 1.008 no
C23 . C24 . 1.492(4) yes
C23 . C25 . 1.385(4) yes
C24 . F1 . 1.327(4) yes
C24 . F2 . 1.333(4) yes
C24 . F3 . 1.343(4) yes
C25 . C26 . 1.383(4) yes
C25 . H251 . 1.013 no
C26 . C27 . 1.375(4) yes
C26 . C28 . 1.488(5) yes
C27 . H271 . 1.008 no
C28 . F4 . 1.322(4) yes
C28 . F5 . 1.334(5) yes
C28 . F6 . 1.336(5) yes
C29 . C30 . 1.389(4) yes
C29 . C35 . 1.406(4) yes
C29 . B1 . 1.633(4) yes
C30 . C31 . 1.394(4) yes
C30 . H301 . 1.008 no
C31 . C32 . 1.501(5) yes
C31 . C33 . 1.370(5) yes
C32 . F70 . 1.288(7) yes
C32 . F80 . 1.296(7) yes
C32 . F90 . 1.315(6) yes
C32 . F71 . 1.288(7) yes
C32 . F81 . 1.317(7) yes
C32 . F91 . 1.295(6) yes
C33 . C34 . 1.379(5) yes
C33 . H331 . 1.012 no
C34 . C35 . 1.381(4) yes
C34 . C36 . 1.492(5) yes
C35 . H351 . 1.013 no
C36 . F100 . 1.302(6) yes
C36 . F110 . 1.317(6) yes
C36 . F120 . 1.326(6) yes
C36 . F101 . 1.280(7) yes
C36 . F111 . 1.273(6) yes
C36 . F121 . 1.280(6) yes
F70 . F71 . 0.39(2) yes
F80 . F81 . 0.652(15) yes
F80 . F91 . 1.625(15) yes
F90 . F91 . 0.696(15) yes
F100 . F110 . 1.630(13) yes
F100 . F101 . 0.617(17) yes
F110 . F111 . 0.833(14) yes
F120 . F101 . 1.565(15) yes
F120 . F121 . 0.956(15) yes
F111 . F121 . 1.425(15) yes
