#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:26:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178509 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061223.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_4061223
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049332t
_journal_year                    2004
_chemical_formula_sum            'C36 H55 Cl5 N2 Zr'
_chemical_formula_weight         784.29
_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                 102.310(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1622(10)
_cell_length_b                   19.683(2)
_cell_length_c                   19.5545(19)
_cell_measurement_temperature    120(2)
_cell_volume                     3821.5(7)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.363
_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               4061223
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
Zr1 Zr 1.003932(13) 0.148619(6) 0.189747(7) 0.01154(4) Uani 1 1 d . . .
Cl2 Cl 0.80338(3) 0.171010(19) 0.234953(19) 0.01926(7) Uani 1 1 d . . .
Cl3 Cl 0.84899(3) 0.119637(18) 0.079324(18) 0.01757(7) Uani 1 1 d . . .
Cl4 Cl 1.07569(4) 0.034389(17) 0.214527(19) 0.01915(8) Uani 1 1 d . . .
N5 N 1.12783(11) 0.17347(6) 0.29980(6) 0.0117(2) Uani 1 1 d . . .
C6 C 1.10680(13) 0.23822(7) 0.30424(7) 0.0130(3) Uani 1 1 d . . .
C7 C 1.03986(14) 0.27184(7) 0.23819(7) 0.0132(3) Uani 1 1 d . . .
C8 C 1.07478(13) 0.27035(7) 0.17375(7) 0.0123(3) Uani 1 1 d . . .
N9 N 1.14410(11) 0.21357(5) 0.15845(6) 0.0115(2) Uani 1 1 d . . .
C10 C 1.19546(14) 0.12755(7) 0.35462(7) 0.0133(3) Uani 1 1 d . . .
C11 C 1.12225(14) 0.09585(7) 0.39904(7) 0.0147(3) Uani 1 1 d . . .
C12 C 1.18921(16) 0.04789(7) 0.44694(8) 0.0176(3) Uani 1 1 d . . .
C13 C 1.32200(16) 0.03069(7) 0.44990(8) 0.0195(3) Uani 1 1 d . . .
C14 C 1.39129(16) 0.06193(7) 0.40509(8) 0.0175(3) Uani 1 1 d . . .
C15 C 1.33068(14) 0.11081(7) 0.35666(7) 0.0141(3) Uani 1 1 d . . .
C16 C 1.41475(15) 0.14208(8) 0.30910(8) 0.0174(3) Uani 1 1 d . . .
C17 C 1.44503(18) 0.09002(9) 0.25633(9) 0.0261(3) Uani 1 1 d . . .
C18 C 1.54733(16) 0.17145(9) 0.35127(9) 0.0231(3) Uani 1 1 d . . .
C19 C 0.97406(15) 0.10888(7) 0.39723(8) 0.0174(3) Uani 1 1 d . . .
C20 C 0.94871(19) 0.12745(9) 0.46953(9) 0.0241(3) Uani 1 1 d . . .
C21 C 0.88981(17) 0.04650(8) 0.36841(9) 0.0228(3) Uani 1 1 d . . .
C22 C 1.13253(15) 0.28503(7) 0.36845(7) 0.0174(3) Uani 1 1 d . . .
C23 C 1.2385(2) 0.25774(9) 0.42982(9) 0.0280(4) Uani 1 1 d . . .
C24 C 1.18102(18) 0.35544(8) 0.34913(9) 0.0228(3) Uani 1 1 d . . .
C25 C 0.99730(19) 0.29455(8) 0.39104(9) 0.0247(3) Uani 1 1 d . . .
C26 C 1.00785(14) 0.32238(7) 0.11797(7) 0.0150(3) Uani 1 1 d . . .
C27 C 0.85388(16) 0.31097(8) 0.10473(8) 0.0191(3) Uani 1 1 d . . .
C28 C 1.03492(17) 0.39602(7) 0.14302(8) 0.0198(3) Uani 1 1 d . . .
C29 C 1.05159(18) 0.31216(8) 0.04852(8) 0.0210(3) Uani 1 1 d . . .
C30 C 1.26356(13) 0.21275(7) 0.12946(7) 0.0128(3) Uani 1 1 d . . .
C31 C 1.28140(14) 0.15874(7) 0.08441(7) 0.0155(3) Uani 1 1 d . . .
C32 C 1.40408(15) 0.15183(8) 0.06443(8) 0.0186(3) Uani 1 1 d . . .
C33 C 1.50999(16) 0.19550(8) 0.08814(8) 0.0209(3) Uani 1 1 d . . .
C34 C 1.49056(15) 0.24928(8) 0.12995(8) 0.0198(3) Uani 1 1 d . . .
C35 C 1.36914(14) 0.26052(7) 0.15109(7) 0.0151(3) Uani 1 1 d . . .
C36 C 1.36322(15) 0.32499(7) 0.19336(8) 0.0177(3) Uani 1 1 d . . .
C37 C 1.46478(18) 0.32454(9) 0.26382(9) 0.0248(3) Uani 1 1 d . . .
C38 C 1.38979(18) 0.38804(8) 0.15193(9) 0.0228(3) Uani 1 1 d . . .
C39 C 1.17123(16) 0.10862(8) 0.05399(9) 0.0216(3) Uani 1 1 d . . .
C40 C 1.1120(2) 0.12475(10) -0.02291(10) 0.0340(4) Uani 1 1 d . . .
C41 C 1.2159(2) 0.03432(8) 0.06148(10) 0.0276(4) Uani 1 1 d . . .
Cl42 Cl 0.57483(5) -0.01822(2) 0.09632(3) 0.03737(11) Uani 1 1 d . . .
C43 C 0.7128(2) -0.00871(10) 0.16702(11) 0.0332(4) Uani 1 1 d . . .
Cl44 Cl 0.71062(5) -0.06930(2) 0.23362(3) 0.04110(12) Uani 1 1 d . . .
H45 H 0.9791(16) 0.3036(8) 0.2449(8) 0.015(4) Uiso 1 1 d . . .
H46 H 1.1400(16) 0.0274(8) 0.4771(8) 0.015(4) Uiso 1 1 d . . .
H47 H 1.3640(16) -0.0035(8) 0.4813(9) 0.021(4) Uiso 1 1 d . . .
H48 H 1.4785(18) 0.0514(8) 0.4055(9) 0.022(4) Uiso 1 1 d . . .
H49 H 1.3669(17) 0.1784(8) 0.2834(9) 0.020(4) Uiso 1 1 d . . .
H50 H 1.364(2) 0.0713(10) 0.2301(10) 0.038(6) Uiso 1 1 d . . .
H51 H 1.4941(18) 0.1104(9) 0.2243(10) 0.029(5) Uiso 1 1 d . . .
H52 H 1.5005(18) 0.0524(9) 0.2786(10) 0.027(5) Uiso 1 1 d . . .
H53 H 1.5971(17) 0.1929(9) 0.3206(9) 0.024(5) Uiso 1 1 d . . .
H54 H 1.5292(16) 0.2045(9) 0.3832(9) 0.020(4) Uiso 1 1 d . . .
H55 H 1.6026(17) 0.1355(9) 0.3753(9) 0.021(4) Uiso 1 1 d . . .
H56 H 0.9446(16) 0.1447(8) 0.3665(9) 0.016(4) Uiso 1 1 d . . .
H57 H 0.856(2) 0.1402(9) 0.4654(10) 0.034(5) Uiso 1 1 d . . .
H58 H 0.9624(18) 0.0888(9) 0.5010(10) 0.028(5) Uiso 1 1 d . . .
H59 H 1.0036(18) 0.1633(9) 0.4908(10) 0.027(5) Uiso 1 1 d . . .
H60 H 0.9120(17) 0.0093(9) 0.4003(9) 0.021(4) Uiso 1 1 d . . .
H61 H 0.799(2) 0.0561(9) 0.3648(10) 0.031(5) Uiso 1 1 d . . .
H62 H 0.9048(18) 0.0348(9) 0.3244(10) 0.028(5) Uiso 1 1 d . . .
H63 H 1.2070(18) 0.2194(10) 0.4498(10) 0.032(5) Uiso 1 1 d . . .
H64 H 1.323(2) 0.2493(9) 0.4167(10) 0.031(5) Uiso 1 1 d . . .
H65 H 1.2551(18) 0.2912(9) 0.4648(10) 0.032(5) Uiso 1 1 d . . .
H66 H 1.2029(17) 0.3845(9) 0.3927(9) 0.025(5) Uiso 1 1 d . . .
H67 H 1.266(2) 0.3524(9) 0.3335(10) 0.033(5) Uiso 1 1 d . . .
H68 H 1.1109(18) 0.3795(9) 0.3122(10) 0.028(5) Uiso 1 1 d . . .
H69 H 1.0121(19) 0.3274(10) 0.4312(10) 0.035(5) Uiso 1 1 d . . .
H70 H 0.9616(19) 0.2547(10) 0.4053(10) 0.035(5) Uiso 1 1 d . . .
H71 H 0.929(2) 0.3126(10) 0.3532(11) 0.038(5) Uiso 1 1 d . . .
H72 H 0.8207(17) 0.3189(9) 0.1468(10) 0.024(5) Uiso 1 1 d . . .
H73 H 0.8067(18) 0.3427(9) 0.0700(9) 0.025(5) Uiso 1 1 d . . .
H74 H 0.8247(17) 0.2648(9) 0.0903(9) 0.026(5) Uiso 1 1 d . . .
H75 H 1.0043(18) 0.4022(9) 0.1873(10) 0.030(5) Uiso 1 1 d . . .
H76 H 0.9834(16) 0.4275(8) 0.1070(8) 0.015(4) Uiso 1 1 d . . .
H77 H 1.1309(18) 0.4079(9) 0.1494(9) 0.028(5) Uiso 1 1 d . . .
H78 H 1.0000(19) 0.3453(9) 0.0145(10) 0.031(5) Uiso 1 1 d . . .
H79 H 1.1468(19) 0.3211(9) 0.0510(9) 0.026(5) Uiso 1 1 d . . .
H80 H 1.0318(17) 0.2669(9) 0.0318(9) 0.025(5) Uiso 1 1 d . . .
H81 H 1.4154(17) 0.1173(9) 0.0363(9) 0.024(5) Uiso 1 1 d . . .
H82 H 1.5921(17) 0.1869(8) 0.0769(9) 0.020(4) Uiso 1 1 d . . .
H83 H 1.5642(17) 0.2808(8) 0.1462(9) 0.022(4) Uiso 1 1 d . . .
H84 H 1.2788(16) 0.3286(8) 0.2060(8) 0.013(4) Uiso 1 1 d . . .
H85 H 1.552(2) 0.3133(10) 0.2580(10) 0.038(6) Uiso 1 1 d . . .
H86 H 1.4662(19) 0.3694(10) 0.2864(10) 0.033(5) Uiso 1 1 d . . .
H87 H 1.4423(18) 0.2900(10) 0.2955(10) 0.030(5) Uiso 1 1 d . . .
H88 H 1.488(2) 0.3907(10) 0.1496(10) 0.037(5) Uiso 1 1 d . . .
H89 H 1.3312(19) 0.3884(9) 0.1063(10) 0.034(5) Uiso 1 1 d . . .
H90 H 1.3769(18) 0.4288(9) 0.1757(10) 0.029(5) Uiso 1 1 d . . .
H91 H 1.1008(17) 0.1145(8) 0.0778(9) 0.022(4) Uiso 1 1 d . . .
H92 H 1.041(2) 0.0951(11) -0.0427(11) 0.045(6) Uiso 1 1 d . . .
H93 H 1.081(2) 0.1690(11) -0.0281(11) 0.042(6) Uiso 1 1 d . . .
H94 H 1.179(2) 0.1227(10) -0.0504(11) 0.039(6) Uiso 1 1 d . . .
H95 H 1.138(2) 0.0055(10) 0.0481(10) 0.034(5) Uiso 1 1 d . . .
H96 H 1.2603(19) 0.0245(9) 0.1092(11) 0.035(5) Uiso 1 1 d . . .
H97 H 1.273(2) 0.0235(10) 0.0292(11) 0.043(6) Uiso 1 1 d . . .
H98 H 0.707(2) 0.0343(11) 0.1856(11) 0.042(6) Uiso 1 1 d . . .
H99 H 0.790(2) -0.0154(11) 0.1498(11) 0.048(6) 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 N9 2.0999(11) . ?
Zr1 N5 2.3023(12) . ?
Zr1 Cl4 2.3814(4) . ?
Zr1 Cl2 2.4285(4) . ?
Zr1 Cl3 2.4530(4) . ?
Zr1 C8 2.5403(13) . ?
Zr1 C7 2.6011(14) . ?
N5 C6 1.2982(17) . ?
N5 C10 1.4576(17) . ?
C6 C7 1.4813(19) . ?
C6 C22 1.5342(19) . ?
C7 C8 1.3805(19) . ?
C7 H45 0.907(16) . ?
C8 N9 1.3873(17) . ?
C8 C26 1.5442(19) . ?
N9 C30 1.4452(17) . ?
C10 C15 1.4053(19) . ?
C10 C11 1.4046(19) . ?
C11 C12 1.3998(19) . ?
C11 C19 1.521(2) . ?
C12 C13 1.380(2) . ?
C12 H46 0.942(16) . ?
C13 C14 1.380(2) . ?
C13 H47 0.949(17) . ?
C14 C15 1.3975(19) . ?
C14 H48 0.908(17) . ?
C15 C16 1.521(2) . ?
C16 C17 1.531(2) . ?
C16 C18 1.535(2) . ?
C16 H49 0.946(17) . ?
C17 H50 0.95(2) . ?
C17 H51 0.967(19) . ?
C17 H52 0.974(18) . ?
C18 H53 0.960(18) . ?
C18 H54 0.947(17) . ?
C18 H55 0.962(17) . ?
C19 C21 1.534(2) . ?
C19 C20 1.534(2) . ?
C19 H56 0.934(16) . ?
C20 H57 0.96(2) . ?
C20 H58 0.970(18) . ?
C20 H59 0.940(19) . ?
C21 H60 0.958(17) . ?
C21 H61 0.934(19) . ?
C21 H62 0.934(19) . ?
C22 C23 1.529(2) . ?
C22 C25 1.542(2) . ?
C22 C24 1.545(2) . ?
C23 H63 0.936(19) . ?
C23 H64 0.96(2) . ?
C23 H65 0.940(19) . ?
C24 H66 1.010(18) . ?
C24 H67 0.97(2) . ?
C24 H68 1.017(18) . ?
C25 H69 1.00(2) . ?
C25 H70 0.93(2) . ?
C25 H71 0.97(2) . ?
C26 C29 1.530(2) . ?
C26 C28 1.536(2) . ?
C26 C27 1.547(2) . ?
C27 H72 0.967(18) . ?
C27 H73 0.970(18) . ?
C27 H74 0.978(18) . ?
C28 H75 0.987(19) . ?
C28 H76 0.999(16) . ?
C28 H77 0.985(18) . ?
C29 H78 0.998(19) . ?
C29 H79 0.974(18) . ?
C29 H80 0.956(18) . ?
C30 C31 1.4167(19) . ?
C30 C35 1.4216(19) . ?
C31 C32 1.390(2) . ?
C31 C39 1.516(2) . ?
C32 C33 1.378(2) . ?
C32 H81 0.897(18) . ?
C33 C34 1.377(2) . ?
C33 H82 0.923(17) . ?
C34 C35 1.400(2) . ?
C34 H83 0.972(17) . ?
C35 C36 1.523(2) . ?
C36 C37 1.535(2) . ?
C36 C38 1.537(2) . ?
C36 H84 0.945(16) . ?
C37 H85 0.94(2) . ?
C37 H86 0.99(2) . ?
C37 H87 0.979(19) . ?
C38 H88 1.01(2) . ?
C38 H89 0.96(2) . ?
C38 H90 0.951(19) . ?
C39 C41 1.529(2) . ?
C39 C40 1.529(3) . ?
C39 H91 0.941(17) . ?
C40 H92 0.95(2) . ?
C40 H93 0.92(2) . ?
C40 H94 0.96(2) . ?
C41 H95 0.96(2) . ?
C41 H96 0.97(2) . ?
C41 H97 0.96(2) . ?
Cl42 C43 1.756(2) . ?
C43 Cl44 1.769(2) . ?
C43 H98 0.93(2) . ?
C43 H99 0.93(2) . ?
