#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100304.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_4100304
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C46 H55 N2 Zr2'
_chemical_formula_sum            'C51 H67 N2 Zr2'
_chemical_formula_weight         890.51
_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                98.848(4)
_cell_angle_beta                 106.712(3)
_cell_angle_gamma                96.448(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6843(7)
_cell_length_b                   12.2044(8)
_cell_length_c                   16.2169(11)
_cell_measurement_temperature    173(2)
_cell_volume                     2158.3(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.370
_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_database_code               4100304
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_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
Zr1 Zr 0.425134(17) 0.272639(16) 0.179129(12) 0.01476(4) Uani 1 1 d . . .
Zr2 Zr 0.666209(17) 0.487299(16) 0.305325(12) 0.01489(4) Uani 1 1 d . . .
N1 N 0.59589(17) 0.29121(16) 0.27994(12) 0.0196(3) Uani 1 1 d . . .
H1 H 0.635(3) 0.238(3) 0.304(2) 0.025(8) Uiso 1 1 d . . .
N2 N 0.63293(17) 0.33301(15) 0.21215(12) 0.0193(3) Uani 1 1 d . . .
H2n H 0.678(3) 0.287(3) 0.189(2) 0.033(9) Uiso 1 1 d . . .
C1 C 0.40579(18) 0.39985(17) 0.31637(13) 0.0170(3) Uani 1 1 d . . .
C2 C 0.31267(19) 0.41570(18) 0.24338(14) 0.0187(3) Uani 1 1 d . . .
H2 H 0.307(3) 0.477(3) 0.224(2) 0.027(8) Uiso 1 1 d . . .
C3 C 0.22596(19) 0.31618(18) 0.20738(14) 0.0200(4) Uani 1 1 d . . .
C4 C 0.26846(19) 0.23569(18) 0.25819(14) 0.0198(4) Uani 1 1 d . . .
H4 H 0.231(3) 0.156(3) 0.250(2) 0.028(8) Uiso 1 1 d . . .
C5 C 0.37743(19) 0.28516(18) 0.32423(14) 0.0189(3) Uani 1 1 d . . .
C6 C 0.29197(19) 0.09384(18) 0.07956(15) 0.0210(4) Uani 1 1 d . . .
C7 C 0.3367(2) 0.15433(18) 0.02371(14) 0.0204(4) Uani 1 1 d . . .
C8 C 0.4630(2) 0.15406(18) 0.04528(14) 0.0198(4) Uani 1 1 d . . .
C9 C 0.49709(19) 0.09570(17) 0.11520(14) 0.0194(4) Uani 1 1 d . . .
C10 C 0.3924(2) 0.06011(17) 0.13759(15) 0.0207(4) Uani 1 1 d . . .
C11 C 0.52600(19) 0.51754(17) 0.15777(13) 0.0183(3) Uani 1 1 d . . .
C12 C 0.6485(2) 0.54303(18) 0.15751(14) 0.0193(4) Uani 1 1 d . . .
C13 C 0.7060(2) 0.64119(18) 0.22136(15) 0.0206(4) Uani 1 1 d . . .
H13 H 0.791(3) 0.680(3) 0.233(2) 0.030(8) Uiso 1 1 d . . .
C14 C 0.6227(2) 0.67885(17) 0.26318(14) 0.0193(4) Uani 1 1 d . . .
C15 C 0.51303(19) 0.60122(17) 0.22434(14) 0.0186(3) Uani 1 1 d . . .
H15A H 0.4346 0.6109 0.2356 0.022 Uiso 1 1 calc R . .
C16 C 0.8023(2) 0.43559(19) 0.44589(14) 0.0209(4) Uani 1 1 d . . .
C17 C 0.85714(19) 0.40830(18) 0.37999(15) 0.0209(4) Uani 1 1 d . . .
C18 C 0.89551(19) 0.50873(19) 0.35527(14) 0.0207(4) Uani 1 1 d . . .
C19 C 0.86675(19) 0.59932(18) 0.40803(14) 0.0207(4) Uani 1 1 d . . .
C20 C 0.8070(2) 0.55381(19) 0.46272(14) 0.0210(4) Uani 1 1 d . . .
C21 C 0.51357(19) 0.48156(18) 0.37411(14) 0.0185(3) Uani 1 1 d . . .
H21B H 0.546(3) 0.459(2) 0.4305(19) 0.019(7) Uiso 1 1 d . . .
H21A H 0.494(3) 0.548(3) 0.391(2) 0.043(10) Uiso 1 1 d . . .
C22 C 0.4437(2) 0.22780(19) 0.39508(15) 0.0232(4) Uani 1 1 d . . .
H22A H 0.3953 0.1550 0.3909 0.035 Uiso 1 1 calc R . .
H22B H 0.4567 0.2749 0.4527 0.035 Uiso 1 1 calc R . .
H22C H 0.5220 0.2161 0.3877 0.035 Uiso 1 1 calc R . .
C23 C 0.10739(19) 0.30602(19) 0.14135(15) 0.0219(4) Uani 1 1 d . . .
C24 C 0.0067(2) 0.2364(2) 0.14644(18) 0.0268(4) Uani 1 1 d . . .
H24 H 0.015(3) 0.193(3) 0.192(2) 0.037(9) Uiso 1 1 d . . .
C25 C -0.1059(2) 0.2258(2) 0.08449(19) 0.0328(5) Uani 1 1 d . . .
H25A H -0.1729 0.1775 0.0885 0.039 Uiso 1 1 calc R . .
C26 C -0.1218(2) 0.2845(2) 0.01712(19) 0.0338(6) Uani 1 1 d . . .
H26 H -0.197(3) 0.282(3) -0.024(2) 0.034(9) Uiso 1 1 d . . .
C27 C -0.0244(2) 0.3555(2) 0.01201(19) 0.0331(5) Uani 1 1 d . . .
H27 H -0.030(3) 0.400(2) -0.0358(19) 0.018(7) Uiso 1 1 d . . .
C28 C 0.0894(2) 0.3665(2) 0.07386(17) 0.0271(4) Uani 1 1 d . . .
H28 H 0.158(3) 0.412(3) 0.069(2) 0.030(8) Uiso 1 1 d . . .
C29 C 0.1609(2) 0.0528(2) 0.06580(19) 0.0310(5) Uani 1 1 d . . .
H29A H 0.1356 -0.0205 0.0258 0.047 Uiso 1 1 calc R . .
H29B H 0.1121 0.1066 0.0403 0.047 Uiso 1 1 calc R . .
H29C H 0.1492 0.0453 0.1223 0.047 Uiso 1 1 calc R . .
C30 C 0.2604(3) 0.1969(2) -0.05189(16) 0.0310(5) Uani 1 1 d . . .
H30A H 0.3102 0.2564 -0.0666 0.046 Uiso 1 1 calc R . .
H30B H 0.1938 0.2271 -0.0358 0.046 Uiso 1 1 calc R . .
H30C H 0.2272 0.1350 -0.1028 0.046 Uiso 1 1 calc R . .
C31 C 0.5446(2) 0.1953(2) -0.00363(16) 0.0268(4) Uani 1 1 d . . .
H31A H 0.5666 0.1309 -0.0363 0.040 Uiso 1 1 calc R . .
H31B H 0.6180 0.2424 0.0381 0.040 Uiso 1 1 calc R . .
H31C H 0.5025 0.2396 -0.0447 0.040 Uiso 1 1 calc R . .
C32 C 0.6190(2) 0.0642(2) 0.15247(17) 0.0268(5) Uani 1 1 d . . .
H32A H 0.6713 0.1270 0.1975 0.040 Uiso 1 1 calc R . .
H32B H 0.6553 0.0472 0.1055 0.040 Uiso 1 1 calc R . .
H32C H 0.6100 -0.0021 0.1788 0.040 Uiso 1 1 calc R . .
C33 C 0.3864(3) -0.0145(2) 0.20256(18) 0.0303(5) Uani 1 1 d . . .
H33A H 0.3852 -0.0925 0.1759 0.045 Uiso 1 1 calc R . .
H33B H 0.3125 -0.0093 0.2191 0.045 Uiso 1 1 calc R . .
H33C H 0.4574 0.0097 0.2550 0.045 Uiso 1 1 calc R . .
C34 C 0.4333(2) 0.42017(18) 0.10227(14) 0.0203(4) Uani 1 1 d . . .
H34B H 0.354(3) 0.444(3) 0.076(2) 0.030(8) Uiso 1 1 d . . .
H34A H 0.458(3) 0.393(3) 0.053(2) 0.029(8) Uiso 1 1 d . . .
C35 C 0.7054(2) 0.4842(2) 0.09525(16) 0.0252(4) Uani 1 1 d . . .
H35A H 0.7741 0.5355 0.0920 0.038 Uiso 1 1 calc R . .
H35B H 0.6454 0.4607 0.0368 0.038 Uiso 1 1 calc R . .
H35C H 0.7339 0.4179 0.1162 0.038 Uiso 1 1 calc R . .
C36 C 0.6357(2) 0.78713(17) 0.32180(15) 0.0213(4) Uani 1 1 d . . .
C37 C 0.7181(2) 0.8795(2) 0.3228(2) 0.0303(5) Uani 1 1 d . . .
H37 H 0.765(3) 0.873(3) 0.286(2) 0.041(10) Uiso 1 1 d . . .
C38 C 0.7279(3) 0.9828(2) 0.3766(2) 0.0395(7) Uani 1 1 d . . .
H38 H 0.776(4) 1.035(4) 0.379(3) 0.055(12) Uiso 1 1 d . . .
C39 C 0.6543(3) 0.9970(2) 0.4292(2) 0.0410(7) Uani 1 1 d . . .
C40 C 0.5699(3) 0.9070(2) 0.42714(19) 0.0368(6) Uani 1 1 d . . .
H40 H 0.526(3) 0.915(3) 0.461(2) 0.038(9) Uiso 1 1 d . . .
C41 C 0.5607(3) 0.8034(2) 0.37462(17) 0.0279(5) Uani 1 1 d . . .
H41 H 0.501(3) 0.741(3) 0.377(2) 0.030(8) Uiso 1 1 d . . .
C42 C 0.7615(2) 0.3563(2) 0.49796(17) 0.0312(5) Uani 1 1 d . . .
H42A H 0.7299 0.2817 0.4605 0.047 Uiso 1 1 calc R . .
H42B H 0.6977 0.3843 0.5193 0.047 Uiso 1 1 calc R . .
H42C H 0.8303 0.3513 0.5480 0.047 Uiso 1 1 calc R . .
C43 C 0.8836(2) 0.2956(2) 0.34684(18) 0.0299(5) Uani 1 1 d . . .
H43A H 0.9710 0.2954 0.3685 0.045 Uiso 1 1 calc R . .
H43B H 0.8564 0.2800 0.2825 0.045 Uiso 1 1 calc R . .
H43C H 0.8407 0.2376 0.3679 0.045 Uiso 1 1 calc R . .
C44 C 0.9672(2) 0.5167(2) 0.29228(17) 0.0303(5) Uani 1 1 d . . .
H44A H 1.0468 0.4957 0.3169 0.045 Uiso 1 1 calc R . .
H44B H 0.9779 0.5940 0.2826 0.045 Uiso 1 1 calc R . .
H44C H 0.9238 0.4656 0.2363 0.045 Uiso 1 1 calc R . .
C45 C 0.9138(2) 0.7218(2) 0.41841(18) 0.0292(5) Uani 1 1 d . . .
H45A H 0.8572 0.7668 0.4359 0.044 Uiso 1 1 calc R . .
H45B H 0.9217 0.7370 0.3625 0.044 Uiso 1 1 calc R . .
H45C H 0.9932 0.7417 0.4636 0.044 Uiso 1 1 calc R . .
C46 C 0.7670(2) 0.6186(2) 0.53244(17) 0.0320(5) Uani 1 1 d . . .
H46A H 0.6946 0.5751 0.5378 0.048 Uiso 1 1 calc R . .
H46B H 0.7481 0.6904 0.5167 0.048 Uiso 1 1 calc R . .
H46C H 0.8320 0.6330 0.5886 0.048 Uiso 1 1 calc R . .
C1S C 0.0722(5) 1.0427(4) 0.3788(4) 0.0747(14) Uani 1 1 d . . .
H1SA H 0.0127 1.0936 0.3677 0.112 Uiso 1 1 calc R . .
H1SB H 0.1541 1.0861 0.3966 0.112 Uiso 1 1 calc R . .
H1SC H 0.0625 1.0041 0.4256 0.112 Uiso 1 1 calc R . .
C2S C 0.0524(3) 0.9573(3) 0.2963(3) 0.0484(8) Uani 1 1 d . . .
H2SA H 0.0604 0.9971 0.2490 0.058 Uiso 1 1 calc R . .
H2SB H -0.0313 0.9153 0.2779 0.058 Uiso 1 1 calc R . .
C3S C 0.1410(3) 0.8740(3) 0.3073(2) 0.0376(6) Uani 1 1 d . . .
H3SA H 0.2245 0.9160 0.3247 0.045 Uiso 1 1 calc R . .
H3SB H 0.1340 0.8352 0.3554 0.045 Uiso 1 1 calc R . .
C4S C 0.1199(3) 0.7871(2) 0.2252(2) 0.0383(6) Uani 1 1 d . . .
H4SA H 0.0377 0.7428 0.2093 0.046 Uiso 1 1 calc R . .
H4SB H 0.1234 0.8259 0.1765 0.046 Uiso 1 1 calc R . .
C5S C 0.2117(3) 0.7078(3) 0.2355(2) 0.0451(7) Uani 1 1 d . . .
H5SA H 0.1936 0.6534 0.1804 0.068 Uiso 1 1 calc R . .
H5SB H 0.2075 0.6678 0.2828 0.068 Uiso 1 1 calc R . .
H5SC H 0.2932 0.7508 0.2499 0.068 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
Zr1 N1 2.1478(19) . ?
Zr1 N2 2.3353(19) . ?
Zr1 C34 2.350(2) . ?
Zr1 C10 2.534(2) . ?
Zr1 C6 2.549(2) . ?
Zr1 C5 2.556(2) . ?
Zr1 C4 2.557(2) . ?
Zr1 C7 2.560(2) . ?
Zr1 C2 2.570(2) . ?
Zr1 C9 2.582(2) . ?
Zr1 C1 2.5923(19) . ?
Zr1 C3 2.593(2) . ?
Zr2 N2 2.1453(18) . ?
Zr2 C21 2.360(2) . ?
Zr2 N1 2.3733(19) . ?
Zr2 C18 2.536(2) . ?
Zr2 C19 2.543(2) . ?
Zr2 C12 2.549(2) . ?
Zr2 C20 2.555(2) . ?
Zr2 C13 2.560(2) . ?
Zr2 C15 2.575(2) . ?
Zr2 C17 2.581(2) . ?
Zr2 C11 2.588(2) . ?
Zr2 C16 2.590(2) . ?
N1 N2 1.433(3) . ?
C1 C2 1.414(3) . ?
C1 C5 1.435(3) . ?
C1 C21 1.486(3) . ?
C2 C3 1.417(3) . ?
C3 C4 1.419(3) . ?
C3 C23 1.466(3) . ?
C4 C5 1.406(3) . ?
C5 C22 1.506(3) . ?
C6 C10 1.423(3) . ?
C6 C7 1.425(3) . ?
C6 C29 1.498(3) . ?
C7 C8 1.416(3) . ?
C7 C30 1.496(3) . ?
C8 C9 1.416(3) . ?
C8 C31 1.497(3) . ?
C9 C10 1.415(3) . ?
C9 C32 1.497(3) . ?
C10 C33 1.506(3) . ?
C11 C15 1.422(3) . ?
C11 C12 1.431(3) . ?
C11 C34 1.489(3) . ?
C12 C13 1.413(3) . ?
C12 C35 1.499(3) . ?
C13 C14 1.415(3) . ?
C14 C15 1.420(3) . ?
C14 C36 1.469(3) . ?
C16 C17 1.413(3) . ?
C16 C20 1.418(3) . ?
C16 C42 1.502(3) . ?
C17 C18 1.413(3) . ?
C17 C43 1.497(3) . ?
C18 C19 1.423(3) . ?
C18 C44 1.503(3) . ?
C19 C20 1.415(3) . ?
C19 C45 1.500(3) . ?
C20 C46 1.495(3) . ?
C23 C28 1.392(4) . ?
C23 C24 1.402(3) . ?
C24 C25 1.385(4) . ?
C25 C26 1.376(4) . ?
C26 C27 1.381(4) . ?
C27 C28 1.393(3) . ?
C36 C37 1.392(3) . ?
C36 C41 1.399(3) . ?
C37 C38 1.392(4) . ?
C38 C39 1.381(5) . ?
C39 C40 1.381(5) . ?
C40 C41 1.386(3) . ?
C1S C2S 1.506(6) . ?
C2S C3S 1.524(4) . ?
C3S C4S 1.509(5) . ?
C4S C5S 1.515(4) . ?
