#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:37:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178525 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062982.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_4062982
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0498089
_journal_year                    2004
_chemical_formula_moiety         'C29 H46 N4 Si2 Zr'
_chemical_formula_sum            'C29 H46 N4 Si2 Zr'
_chemical_formula_weight         598.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 99.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.105(3)
_cell_length_b                   12.676(3)
_cell_length_c                   19.448(4)
_cell_measurement_temperature    173(2)
_cell_volume                     3187.3(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.246
_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/c'
_cod_database_code               4062982
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.2731(2) 0.6485(2) 0.27744(15) 0.0195(5) Uani 1 1 d . . .
C2 C 0.3126(2) 0.5023(3) 0.34271(17) 0.0312(7) Uani 1 1 d . . .
H2 H 0.3043 0.4401 0.3685 0.037 Uiso 1 1 calc R . .
C3 C 0.4029(3) 0.5461(2) 0.33286(17) 0.0306(7) Uani 1 1 d . . .
H3 H 0.4705 0.5210 0.3501 0.037 Uiso 1 1 calc R . .
C4 C 0.4522(2) 0.7042(2) 0.26914(17) 0.0276(7) Uani 1 1 d . . .
H4A H 0.5173 0.6649 0.2683 0.033 Uiso 1 1 calc R . .
H4B H 0.4676 0.7633 0.3025 0.033 Uiso 1 1 calc R . .
C5 C 0.4134(2) 0.7479(2) 0.19725(16) 0.0255(6) Uani 1 1 d . . .
H5A H 0.4717 0.7813 0.1788 0.031 Uiso 1 1 calc R . .
H5B H 0.3872 0.6892 0.1657 0.031 Uiso 1 1 calc R . .
C6 C 0.1247(2) 0.5391(2) 0.30437(17) 0.0266(6) Uani 1 1 d . . .
H6A H 0.1032 0.5538 0.3499 0.032 Uiso 1 1 calc R . .
H6B H 0.1139 0.4631 0.2941 0.032 Uiso 1 1 calc R . .
C7 C 0.0596(2) 0.6032(2) 0.24854(16) 0.0248(6) Uani 1 1 d . . .
H7A H 0.0835 0.5910 0.2034 0.030 Uiso 1 1 calc R . .
H7B H -0.0133 0.5798 0.2437 0.030 Uiso 1 1 calc R . .
C8 C -0.0276(2) 0.7588(2) 0.28028(15) 0.0212(6) Uani 1 1 d . . .
C9 C -0.1236(2) 0.7403(2) 0.23795(17) 0.0271(6) Uani 1 1 d . . .
H9 H -0.1266 0.6976 0.1975 0.033 Uiso 1 1 calc R . .
C10 C -0.2139(2) 0.7834(2) 0.25433(18) 0.0302(7) Uani 1 1 d . . .
H10 H -0.2778 0.7679 0.2254 0.036 Uiso 1 1 calc R . .
C11 C -0.2136(2) 0.8486(2) 0.31176(18) 0.0291(7) Uani 1 1 d . . .
C12 C -0.1194(2) 0.8672(2) 0.35330(17) 0.0306(7) Uani 1 1 d . . .
H12 H -0.1166 0.9119 0.3928 0.037 Uiso 1 1 calc R . .
C13 C -0.0282(2) 0.8219(2) 0.33859(16) 0.0261(6) Uani 1 1 d . . .
H13 H 0.0348 0.8346 0.3692 0.031 Uiso 1 1 calc R . .
C14 C -0.3114(3) 0.8966(3) 0.3287(2) 0.0408(9) Uani 1 1 d . . .
H14A H -0.3283 0.8643 0.3712 0.061 Uiso 1 1 calc R . .
H14B H -0.3681 0.8840 0.2900 0.061 Uiso 1 1 calc R . .
H14C H -0.3017 0.9727 0.3358 0.061 Uiso 1 1 calc R . .
C16 C 0.3366(2) 0.9072(2) 0.14903(15) 0.0217(6) Uani 1 1 d . . .
C17 C 0.3723(2) 0.8911(2) 0.08538(15) 0.0229(6) Uani 1 1 d . . .
H17 H 0.3918 0.8220 0.0736 0.028 Uiso 1 1 calc R . .
C18 C 0.3798(2) 0.9735(2) 0.03931(16) 0.0263(6) Uani 1 1 d . . .
H18 H 0.4051 0.9597 -0.0029 0.032 Uiso 1 1 calc R . .
C19 C 0.3512(2) 1.0756(2) 0.05359(16) 0.0275(6) Uani 1 1 d . . .
C20 C 0.3082(2) 1.0109(2) 0.16245(16) 0.0254(6) Uani 1 1 d . . .
H20 H 0.2847 1.0260 0.2051 0.030 Uiso 1 1 calc R . .
C21 C 0.3135(2) 1.0917(2) 0.11539(17) 0.0281(7) Uani 1 1 d . . .
H21 H 0.2907 1.1602 0.1257 0.034 Uiso 1 1 calc R . .
C22 C 0.3639(3) 1.1662(3) 0.00530(19) 0.0404(8) Uani 1 1 d . . .
H22A H 0.2977 1.1804 -0.0247 0.061 Uiso 1 1 calc R . .
H22B H 0.4160 1.1479 -0.0236 0.061 Uiso 1 1 calc R . .
H22C H 0.3863 1.2293 0.0329 0.061 Uiso 1 1 calc R . .
C23 C 0.0864(2) 0.8729(2) 0.14454(15) 0.0261(6) Uani 1 1 d . . .
H23A H 0.0173 0.8853 0.1573 0.031 Uiso 1 1 calc R . .
H23B H 0.1138 0.9428 0.1340 0.031 Uiso 1 1 calc R . .
C24 C 0.2073(2) 0.9426(2) 0.32041(16) 0.0245(6) Uani 1 1 d . . .
H24A H 0.2029 1.0099 0.2943 0.029 Uiso 1 1 calc R . .
H24B H 0.1458 0.9396 0.3439 0.029 Uiso 1 1 calc R . .
C25 C 0.3539(3) 0.8228(3) 0.43297(19) 0.0450(9) Uani 1 1 d . . .
H25A H 0.2926 0.7939 0.4492 0.067 Uiso 1 1 calc R . .
H25B H 0.4095 0.8320 0.4728 0.067 Uiso 1 1 calc R . .
H25C H 0.3767 0.7741 0.3994 0.067 Uiso 1 1 calc R . .
C26 C 0.4342(3) 1.0055(3) 0.3530(2) 0.0436(9) Uani 1 1 d . . .
H26A H 0.4442 0.9629 0.3125 0.065 Uiso 1 1 calc R . .
H26B H 0.4965 1.0018 0.3884 0.065 Uiso 1 1 calc R . .
H26C H 0.4211 1.0790 0.3385 0.065 Uiso 1 1 calc R . .
C27 C 0.2968(3) 1.0466(3) 0.4604(2) 0.0489(10) Uani 1 1 d . . .
H27A H 0.2793 1.1164 0.4402 0.073 Uiso 1 1 calc R . .
H27B H 0.3591 1.0518 0.4958 0.073 Uiso 1 1 calc R . .
H27C H 0.2393 1.0203 0.4821 0.073 Uiso 1 1 calc R . .
C28 C 0.1514(5) 0.6765(3) 0.0679(2) 0.0751(17) Uani 1 1 d . . .
H28A H 0.2241 0.6982 0.0776 0.113 Uiso 1 1 calc R . .
H28B H 0.1384 0.6382 0.0235 0.113 Uiso 1 1 calc R . .
H28C H 0.1361 0.6306 0.1054 0.113 Uiso 1 1 calc R . .
C29 C 0.0979(3) 0.8748(4) -0.0124(2) 0.0510(10) Uani 1 1 d . . .
H29A H 0.0455 0.9295 -0.0251 0.077 Uiso 1 1 calc R . .
H29B H 0.0994 0.8279 -0.0523 0.077 Uiso 1 1 calc R . .
H29C H 0.1659 0.9079 0.0008 0.077 Uiso 1 1 calc R . .
C30 C -0.0704(4) 0.7534(8) 0.0418(3) 0.140(4) Uani 1 1 d . . .
H30A H -0.0839 0.7008 0.0761 0.211 Uiso 1 1 calc R . .
H30B H -0.0832 0.7221 -0.0049 0.211 Uiso 1 1 calc R . .
H30C H -0.1163 0.8141 0.0433 0.211 Uiso 1 1 calc R . .
N1 N 0.23484(19) 0.56487(18) 0.30822(13) 0.0239(5) Uani 1 1 d . . .
N2 N 0.37723(18) 0.63453(18) 0.29278(12) 0.0217(5) Uani 1 1 d . . .
N3 N 0.33101(17) 0.82567(18) 0.19762(13) 0.0204(5) Uani 1 1 d . . .
N4 N 0.06591(18) 0.71586(19) 0.26507(14) 0.0246(5) Uani 1 1 d . . .
Si1 Si 0.06592(8) 0.79722(9) 0.06218(5) 0.0394(2) Uani 1 1 d . . .
Si2 Si 0.32108(7) 0.95333(7) 0.39014(4) 0.02733(19) Uani 1 1 d . . .
Zr1 Zr 0.188143(19) 0.81268(2) 0.240142(14) 0.01781(9) Uani 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
C1 N1 1.353(4) . ?
C1 N2 1.360(4) . ?
C1 Zr1 2.415(3) . ?
C2 C3 1.348(5) . ?
C2 N1 1.377(4) . ?
C3 N2 1.375(4) . ?
C4 N2 1.450(4) . ?
C4 C5 1.513(4) . ?
C5 N3 1.463(3) . ?
C6 N1 1.469(4) . ?
C6 C7 1.504(4) . ?
C7 N4 1.464(4) . ?
C8 C13 1.389(4) . ?
C8 C9 1.406(4) . ?
C8 N4 1.415(3) . ?
C9 C10 1.388(4) . ?
C10 C11 1.388(5) . ?
C11 C12 1.380(5) . ?
C11 C14 1.504(4) . ?
C12 C13 1.397(4) . ?
C16 C20 1.401(4) . ?
C16 C17 1.408(4) . ?
C16 N3 1.411(4) . ?
C17 C18 1.391(4) . ?
C18 C19 1.387(4) . ?
C19 C21 1.387(5) . ?
C19 C22 1.510(4) . ?
C20 C21 1.383(4) . ?
C23 Si1 1.849(3) . ?
C23 Zr1 2.238(3) . ?
C24 Si2 1.849(3) . ?
C24 Zr1 2.254(3) . ?
C25 Si2 1.871(4) . ?
C26 Si2 1.872(4) . ?
C27 Si2 1.873(4) . ?
C28 Si1 1.889(5) . ?
C29 Si1 1.856(4) . ?
C30 Si1 1.851(5) . ?
N3 Zr1 2.173(2) . ?
N4 Zr1 2.135(2) . ?
