#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:00 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178749 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100302.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_4100302
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C46 H56 N2 Zr2'
_chemical_formula_weight         819.37
_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                 110.735(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.2735(19)
_cell_length_b                   10.1637(7)
_cell_length_c                   24.2411(15)
_cell_measurement_temperature    173(2)
_cell_volume                     7897.3(9)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.378
_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_database_code               4100302
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.098469(5) 1.030511(18) 0.424695(7) 0.01897(5) Uani 1 1 d . . .
Zr2 Zr 0.167689(5) 0.906773(17) 0.334588(7) 0.01775(5) Uani 1 1 d . . .
N1 N 0.14127(4) 1.03368(14) 0.38026(6) 0.0202(3) Uani 1 1 d . . .
N2 N 0.12794(4) 0.90665(14) 0.38294(7) 0.0218(3) Uani 1 1 d . . .
C1 C 0.03887(5) 0.8672(2) 0.41512(9) 0.0285(5) Uani 1 1 d . . .
C2 C 0.02502(5) 0.9917(2) 0.42626(9) 0.0258(4) Uani 1 1 d . . .
H2 H 0.0207(6) 1.0189(19) 0.4601(9) 0.032(6) Uiso 1 1 d . . .
C3 C 0.02037(5) 1.0766(2) 0.37818(8) 0.0255(4) Uani 1 1 d . . .
C4 C 0.03110(5) 1.0008(2) 0.33619(9) 0.0264(4) Uani 1 1 d . . .
H4 H 0.0296(5) 1.0320(18) 0.2998(8) 0.019(5) Uiso 1 1 d . . .
C5 C 0.04116(5) 0.8725(2) 0.35756(9) 0.0279(5) Uani 1 1 d . . .
C6 C 0.09815(5) 1.16817(19) 0.51494(8) 0.0226(4) Uani 1 1 d . . .
C7 C 0.12493(6) 1.05937(19) 0.53628(8) 0.0241(4) Uani 1 1 d . . .
C8 C 0.16001(5) 1.0758(2) 0.51856(8) 0.0263(4) Uani 1 1 d . . .
C9 C 0.15400(6) 1.1920(2) 0.48484(8) 0.0262(4) Uani 1 1 d . . .
C10 C 0.11520(6) 1.24776(19) 0.48073(8) 0.0251(4) Uani 1 1 d . . .
C11 C 0.19050(6) 0.70919(19) 0.40717(9) 0.0264(4) Uani 1 1 d . . .
C12 C 0.18437(6) 0.65938(18) 0.34951(9) 0.0266(4) Uani 1 1 d . . .
C13 C 0.21564(6) 0.71515(18) 0.33148(9) 0.0246(4) Uani 1 1 d . . .
H13 H 0.2200(5) 0.6956(17) 0.2961(8) 0.019(5) Uiso 1 1 d . . .
C14 C 0.23996(5) 0.80259(18) 0.37513(8) 0.0224(4) Uani 1 1 d . . .
C15 C 0.22364(6) 0.79815(19) 0.42176(9) 0.0233(4) Uani 1 1 d . . .
H15 H 0.2352(5) 0.8390(18) 0.4579(8) 0.019(5) Uiso 1 1 d . . .
C16 C 0.17598(5) 1.09705(18) 0.27127(8) 0.0229(4) Uani 1 1 d . . .
C17 C 0.18883(5) 0.98482(19) 0.24713(8) 0.0232(4) Uani 1 1 d . . .
C18 C 0.15430(6) 0.90019(19) 0.22421(8) 0.0242(4) Uani 1 1 d . . .
C19 C 0.11911(5) 0.9634(2) 0.23129(8) 0.0247(4) Uani 1 1 d . . .
C20 C 0.13231(6) 1.08498(19) 0.25900(8) 0.0237(4) Uani 1 1 d . . .
C21 C 0.04546(8) 0.7469(2) 0.45280(13) 0.0377(5) Uani 1 1 d . . .
H21C H 0.0711(9) 0.705(3) 0.4555(12) 0.076(9) Uiso 1 1 d . . .
H21B H 0.0509(8) 0.763(2) 0.4903(12) 0.054(8) Uiso 1 1 d . . .
H21A H 0.0245(8) 0.686(3) 0.4416(11) 0.066(8) Uiso 1 1 d . . .
C22 C 0.04931(8) 0.7563(3) 0.32546(12) 0.0384(6) Uani 1 1 d . . .
H22C H 0.0249(9) 0.709(3) 0.3074(12) 0.073(9) Uiso 1 1 d . . .
H22B H 0.0582(8) 0.773(3) 0.2945(12) 0.065(8) Uiso 1 1 d . . .
H22A H 0.0696(10) 0.697(3) 0.3493(14) 0.094(11) Uiso 1 1 d . . .
C23 C 0.00246(5) 1.2090(2) 0.36927(8) 0.0277(4) Uani 1 1 d . . .
C24 C 0.00955(6) 1.2992(2) 0.33046(10) 0.0362(5) Uani 1 1 d . . .
H24 H 0.0272(6) 1.2738(19) 0.3093(9) 0.029(5) Uiso 1 1 d . . .
C25 C -0.00839(8) 1.4224(3) 0.32276(12) 0.0481(6) Uani 1 1 d . . .
H25 H -0.0034(8) 1.478(3) 0.2976(11) 0.062(9) Uiso 1 1 d . . .
C26 C -0.03358(8) 1.4604(3) 0.35363(12) 0.0511(7) Uani 1 1 d . . .
H26 H -0.0449(7) 1.541(2) 0.3462(10) 0.051(7) Uiso 1 1 d . . .
C27 C -0.04091(7) 1.3735(3) 0.39158(11) 0.0451(6) Uani 1 1 d . . .
H27 H -0.0567(8) 1.401(2) 0.4114(11) 0.054(8) Uiso 1 1 d . . .
C28 C -0.02368(6) 1.2496(2) 0.39907(10) 0.0349(5) Uani 1 1 d . . .
H28 H -0.0298(6) 1.196(2) 0.4214(9) 0.030(6) Uiso 1 1 d . . .
C29 C 0.06202(6) 1.2063(3) 0.53294(11) 0.0335(5) Uani 1 1 d . . .
H29C H 0.0399(7) 1.248(2) 0.5024(10) 0.046(7) Uiso 1 1 d . . .
H29B H 0.0503(6) 1.127(2) 0.5468(9) 0.033(6) Uiso 1 1 d . . .
H29A H 0.0715(7) 1.265(2) 0.5660(10) 0.039(6) Uiso 1 1 d . . .
C30 C 0.11997(8) 0.9523(2) 0.57592(11) 0.0362(5) Uani 1 1 d . . .
H30C H 0.1339(6) 0.970(2) 0.6145(10) 0.040(6) Uiso 1 1 d . . .
H30B H 0.1273(7) 0.870(3) 0.5633(10) 0.053(7) Uiso 1 1 d . . .
H30A H 0.0913(8) 0.947(2) 0.5741(10) 0.049(7) Uiso 1 1 d . . .
C31 C 0.19880(7) 0.9933(3) 0.53785(13) 0.0423(6) Uani 1 1 d . . .
H31C H 0.1939(10) 0.915(3) 0.5426(14) 0.087(12) Uiso 1 1 d . . .
H31B H 0.2206(8) 1.033(2) 0.5747(12) 0.063(8) Uiso 1 1 d . . .
H31 H 0.2087(8) 0.989(2) 0.5069(11) 0.053(8) Uiso 1 1 d . . .
C32 C 0.18463(8) 1.2534(3) 0.46080(12) 0.0416(6) Uani 1 1 d . . .
H32C H 0.2042(7) 1.179(2) 0.4530(10) 0.054(7) Uiso 1 1 d . . .
H32B H 0.2037(8) 1.311(3) 0.4885(12) 0.072(9) Uiso 1 1 d . . .
H32A H 0.1739(9) 1.297(3) 0.4236(14) 0.092(11) Uiso 1 1 d . . .
C33 C 0.09829(8) 1.3785(2) 0.45380(11) 0.0376(5) Uani 1 1 d . . .
H33C H 0.1040(8) 1.395(2) 0.4172(12) 0.059(8) Uiso 1 1 d . . .
H33B H 0.1105(7) 1.448(2) 0.4795(10) 0.049(7) Uiso 1 1 d . . .
H33A H 0.0688(8) 1.387(2) 0.4447(10) 0.056(7) Uiso 1 1 d . . .
C34 C 0.16798(8) 0.6628(3) 0.44619(11) 0.0359(5) Uani 1 1 d . . .
H34C H 0.1377(9) 0.657(3) 0.4250(11) 0.069(8) Uiso 1 1 d . . .
H34B H 0.1712(8) 0.727(3) 0.4776(13) 0.077(9) Uiso 1 1 d . . .
H34A H 0.1780(7) 0.584(3) 0.4629(10) 0.051(7) Uiso 1 1 d . . .
C35 C 0.15339(8) 0.5561(3) 0.31795(14) 0.0406(6) Uani 1 1 d . . .
H35C H 0.1534(8) 0.546(3) 0.2836(12) 0.058(9) Uiso 1 1 d . . .
H35B H 0.1601(9) 0.475(4) 0.3352(13) 0.090(11) Uiso 1 1 d . . .
H35A H 0.1295(10) 0.574(3) 0.3181(12) 0.072(9) Uiso 1 1 d . . .
C36 C 0.27832(5) 0.87048(19) 0.37711(8) 0.0235(4) Uani 1 1 d . . .
C37 C 0.28853(6) 0.9947(2) 0.40243(9) 0.0281(4) Uani 1 1 d . . .
H37 H 0.2702(6) 1.042(2) 0.4181(9) 0.034(6) Uiso 1 1 d . . .
C38 C 0.32488(6) 1.0563(2) 0.40465(9) 0.0338(5) Uani 1 1 d . . .
H38 H 0.3306(6) 1.148(2) 0.4190(8) 0.026(5) Uiso 1 1 d . . .
C39 C 0.35193(6) 0.9938(2) 0.38189(10) 0.0352(5) Uani 1 1 d . . .
H39 H 0.3768(7) 1.040(2) 0.3836(9) 0.040(6) Uiso 1 1 d . . .
C40 C 0.34234(6) 0.8718(2) 0.35698(10) 0.0332(5) Uani 1 1 d . . .
H40 H 0.3612(6) 0.831(2) 0.3415(9) 0.037(6) Uiso 1 1 d . . .
C41 C 0.30580(6) 0.8098(2) 0.35431(9) 0.0279(4) Uani 1 1 d . . .
H41 H 0.2995(5) 0.7176(19) 0.3368(8) 0.020(5) Uiso 1 1 d . . .
C42 C 0.20215(7) 1.2137(2) 0.29948(11) 0.0325(5) Uani 1 1 d . . .
H42C H 0.1980(7) 1.244(2) 0.3357(11) 0.055(7) Uiso 1 1 d . . .
H42B H 0.2322(8) 1.192(2) 0.3128(10) 0.057(7) Uiso 1 1 d . . .
H42A H 0.1990(7) 1.286(2) 0.2744(10) 0.040(6) Uiso 1 1 d . . .
C43 C 0.23020(7) 0.9666(3) 0.24041(11) 0.0319(5) Uani 1 1 d . . .
H43C H 0.2520(7) 1.011(2) 0.2714(10) 0.040(6) Uiso 1 1 d . . .
H43B H 0.2375(8) 0.879(3) 0.2443(11) 0.056(8) Uiso 1 1 d . . .
H43A H 0.2295(6) 0.998(2) 0.2050(10) 0.040(6) Uiso 1 1 d . . .
C44 C 0.15229(8) 0.7775(2) 0.18900(11) 0.0364(5) Uani 1 1 d . . .
H44C H 0.1344(8) 0.706(3) 0.1964(11) 0.064(8) Uiso 1 1 d . . .
H44B H 0.1433(7) 0.797(2) 0.1482(11) 0.043(6) Uiso 1 1 d . . .
H44A H 0.1800(8) 0.736(2) 0.1982(11) 0.061(8) Uiso 1 1 d . . .
C45 C 0.07489(6) 0.9160(3) 0.20375(11) 0.0373(6) Uani 1 1 d . . .
H45C H 0.0591(7) 0.950(2) 0.2272(10) 0.042(6) Uiso 1 1 d . . .
H45B H 0.0724(8) 0.821(3) 0.2055(12) 0.072(9) Uiso 1 1 d . . .
H45A H 0.0621(8) 0.941(3) 0.1631(13) 0.070(9) Uiso 1 1 d . . .
C46 C 0.10507(7) 1.1928(2) 0.26761(12) 0.0342(5) Uani 1 1 d . . .
H46C H 0.0793(8) 1.159(2) 0.2677(10) 0.052(7) Uiso 1 1 d . . .
H46B H 0.1129(9) 1.229(3) 0.3061(13) 0.079(10) Uiso 1 1 d . . .
H46A H 0.0949(8) 1.252(3) 0.2365(12) 0.067(9) Uiso 1 1 d . . .
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 N2 2.0864(15) . ?
Zr1 N1 2.1053(14) . ?
Zr1 C8 2.5376(18) . ?
Zr1 C9 2.5450(18) . ?
Zr1 C7 2.5471(18) . ?
Zr1 C10 2.5491(19) . ?
Zr1 C3 2.5531(17) . ?
Zr1 C4 2.5531(18) . ?
Zr1 C2 2.5616(17) . ?
Zr1 C1 2.5777(18) . ?
Zr1 C6 2.6001(18) . ?
Zr1 C5 2.6118(18) . ?
Zr2 N2 2.0882(15) . ?
Zr2 N1 2.1022(14) . ?
Zr2 C19 2.5339(18) . ?
Zr2 C16 2.5467(18) . ?
Zr2 C15 2.5479(18) . ?
Zr2 C14 2.5493(17) . ?
Zr2 C18 2.5505(18) . ?
Zr2 C20 2.5564(18) . ?
Zr2 C13 2.5665(18) . ?
Zr2 C12 2.5755(19) . ?
Zr2 C17 2.5956(18) . ?
Zr2 C11 2.6011(18) . ?
N1 N2 1.3787(19) . ?
C1 C2 1.411(3) . ?
C1 C5 1.426(3) . ?
C1 C21 1.495(3) . ?
C2 C3 1.413(3) . ?
C3 C4 1.425(3) . ?
C3 C23 1.462(3) . ?
C4 C5 1.400(3) . ?
C5 C22 1.494(3) . ?
C6 C7 1.413(3) . ?
C6 C10 1.424(3) . ?
C6 C29 1.502(3) . ?
C7 C8 1.423(3) . ?
C7 C30 1.501(3) . ?
C8 C9 1.409(3) . ?
C8 C31 1.500(3) . ?
C9 C10 1.416(3) . ?
C9 C32 1.505(3) . ?
C10 C33 1.503(3) . ?
C11 C15 1.396(3) . ?
C11 C12 1.430(3) . ?
C11 C34 1.493(3) . ?
C12 C13 1.412(3) . ?
C12 C35 1.496(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.428(3) . ?
C14 C36 1.471(2) . ?
C16 C17 1.421(3) . ?
C16 C20 1.424(2) . ?
C16 C42 1.498(3) . ?
C17 C18 1.408(3) . ?
C17 C43 1.495(2) . ?
C18 C19 1.429(2) . ?
C18 C44 1.499(3) . ?
C19 C20 1.403(3) . ?
C19 C45 1.503(3) . ?
C20 C46 1.501(3) . ?
C23 C28 1.398(3) . ?
C23 C24 1.395(3) . ?
C24 C25 1.378(3) . ?
C25 C26 1.383(4) . ?
C26 C27 1.362(4) . ?
C27 C28 1.375(3) . ?
C36 C41 1.393(3) . ?
C36 C37 1.393(3) . ?
C37 C38 1.379(3) . ?
C38 C39 1.389(3) . ?
C39 C40 1.367(3) . ?
C40 C41 1.383(3) . ?
