#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:31:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178516 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/19/4061945.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_4061945
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C117 H168 N6 Zr3'
_chemical_formula_weight         1932.23
_chemical_name_common
;
 
Methyl[N,N¡¯-(1,2-dimethylene-1,2-ethanediyl)bis(2,6-diisopropyla
nilido)-
k2N,N¡¯](pentamethylcyclopentadienyl)zirconium(IV)
;
_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                 97.6226(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3649(2)
_cell_length_b                   17.9860(3)
_cell_length_c                   31.4958(4)
_cell_measurement_temperature    293(2)
_cell_volume                     10873.0(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.180
_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               4061945
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
Zr1 Zr 0.46011(3) 0.65328(4) 0.602053(18) 0.0374(2) Uani 1 1 d . . .
Zr2 Zr 0.87724(3) 0.14334(4) 0.726110(18) 0.03742(19) Uani 1 1 d . . .
Zr3 Zr 0.79240(3) -0.30346(4) 0.427522(19) 0.0387(2) Uani 1 1 d . . .
N1 N 0.4292(2) 0.7633(3) 0.60376(15) 0.0395(14) Uani 1 1 d . . .
N2 N 0.5136(3) 0.6741(3) 0.66249(15) 0.0402(14) Uani 1 1 d . . .
N3 N 0.9121(2) 0.2521(3) 0.73640(15) 0.0381(14) Uani 1 1 d . . .
N4 N 0.8234(3) 0.1887(3) 0.67038(15) 0.0404(14) Uani 1 1 d . . .
N5 N 0.7589(3) -0.1938(3) 0.43608(15) 0.0429(15) Uani 1 1 d . . .
N6 N 0.8444(2) -0.2883(3) 0.48952(14) 0.0393(14) Uani 1 1 d . . .
C1 C 0.4947(4) 0.5404(5) 0.5603(2) 0.053(2) Uani 1 1 d . . .
C2 C 0.4518(4) 0.5829(5) 0.5315(2) 0.054(2) Uani 1 1 d . . .
C3 C 0.4842(4) 0.6502(4) 0.5254(2) 0.0478(18) Uani 1 1 d . . .
C4 C 0.5493(4) 0.6503(4) 0.5511(2) 0.0494(19) Uani 1 1 d . . .
C5 C 0.5567(4) 0.5818(4) 0.5731(2) 0.0471(19) Uani 1 1 d . . .
C6 C 0.4822(4) 0.4600(5) 0.5726(3) 0.080(3) Uani 1 1 d . . .
H6A H 0.4419 0.4575 0.5874 0.096 Uiso 1 1 calc R . .
H6B H 0.5221 0.4419 0.5910 0.096 Uiso 1 1 calc R . .
H6C H 0.4746 0.4300 0.5472 0.096 Uiso 1 1 calc R . .
C7 C 0.3844(4) 0.5562(5) 0.5070(2) 0.077(3) Uani 1 1 d . . .
H7A H 0.3939 0.5196 0.4864 0.092 Uiso 1 1 calc R . .
H7B H 0.3602 0.5974 0.4926 0.092 Uiso 1 1 calc R . .
H7C H 0.3560 0.5345 0.5266 0.092 Uiso 1 1 calc R . .
C8 C 0.4582(4) 0.7098(5) 0.4933(2) 0.079(3) Uani 1 1 d . . .
H8A H 0.4806 0.7043 0.4680 0.095 Uiso 1 1 calc R . .
H8B H 0.4688 0.7579 0.5056 0.095 Uiso 1 1 calc R . .
H8C H 0.4087 0.7050 0.4858 0.095 Uiso 1 1 calc R . .
C9 C 0.6051(4) 0.7085(5) 0.5509(2) 0.074(3) Uani 1 1 d . . .
H9A H 0.6307 0.6997 0.5273 0.088 Uiso 1 1 calc R . .
H9B H 0.6362 0.7061 0.5773 0.088 Uiso 1 1 calc R . .
H9C H 0.5839 0.7568 0.5481 0.088 Uiso 1 1 calc R . .
C10 C 0.6200(4) 0.5558(4) 0.6012(2) 0.068(2) Uani 1 1 d . . .
H10A H 0.6461 0.5228 0.5854 0.081 Uiso 1 1 calc R . .
H10B H 0.6064 0.5299 0.6254 0.081 Uiso 1 1 calc R . .
H10C H 0.6484 0.5978 0.6109 0.081 Uiso 1 1 calc R . .
C11 C 0.4054(4) 0.8246(4) 0.5757(2) 0.0465(19) Uani 1 1 d . . .
C12 C 0.3395(4) 0.8197(5) 0.5499(2) 0.062(2) Uani 1 1 d . . .
C13 C 0.3181(5) 0.8811(5) 0.5245(2) 0.073(3) Uani 1 1 d . . .
H13 H 0.2751 0.8789 0.5074 0.088 Uiso 1 1 calc R . .
C14 C 0.3556(5) 0.9424(6) 0.5233(3) 0.081(3) Uani 1 1 d . . .
H14 H 0.3388 0.9821 0.5060 0.098 Uiso 1 1 calc R . .
C15 C 0.4189(5) 0.9467(5) 0.5476(3) 0.074(3) Uani 1 1 d . . .
H15 H 0.4452 0.9898 0.5467 0.089 Uiso 1 1 calc R . .
C16 C 0.4457(4) 0.8876(5) 0.5741(2) 0.055(2) Uani 1 1 d . . .
C17 C 0.2944(5) 0.7513(6) 0.5490(3) 0.105(4) Uani 1 1 d . . .
H17 H 0.3247 0.7089 0.5579 0.127 Uiso 1 1 calc R . .
C18 C 0.5178(4) 0.8938(5) 0.5999(3) 0.072(2) Uani 1 1 d . . .
H18 H 0.5291 0.8453 0.6132 0.087 Uiso 1 1 calc R . .
C19 C 0.2559(5) 0.7344(6) 0.5035(3) 0.129(4) Uani 1 1 d . . .
H19A H 0.2215 0.7720 0.4955 0.155 Uiso 1 1 calc R . .
H19B H 0.2336 0.6867 0.5035 0.155 Uiso 1 1 calc R . .
H19C H 0.2889 0.7340 0.4833 0.155 Uiso 1 1 calc R . .
C20 C 0.2422(5) 0.7594(8) 0.5812(3) 0.175(7) Uani 1 1 d . . .
H20A H 0.2669 0.7614 0.6097 0.210 Uiso 1 1 calc R . .
H20B H 0.2112 0.7176 0.5787 0.210 Uiso 1 1 calc R . .
H20C H 0.2159 0.8044 0.5754 0.210 Uiso 1 1 calc R . .
C21 C 0.5191(5) 0.9519(6) 0.6366(3) 0.107(3) Uani 1 1 d . . .
H21A H 0.5186 1.0011 0.6247 0.129 Uiso 1 1 calc R . .
H21B H 0.5605 0.9452 0.6566 0.129 Uiso 1 1 calc R . .
H21C H 0.4789 0.9452 0.6510 0.129 Uiso 1 1 calc R . .
C22 C 0.5750(4) 0.9128(5) 0.5730(3) 0.107(3) Uani 1 1 d . . .
H22A H 0.5679 0.8852 0.5467 0.128 Uiso 1 1 calc R . .
H22B H 0.6195 0.9001 0.5885 0.128 Uiso 1 1 calc R . .
H22C H 0.5738 0.9651 0.5668 0.128 Uiso 1 1 calc R . .
C23 C 0.5722(4) 0.6456(4) 0.6899(2) 0.0478(19) Uani 1 1 d . . .
C24 C 0.5656(4) 0.5791(5) 0.7115(2) 0.062(2) Uani 1 1 d . . .
C25 C 0.6248(5) 0.5523(5) 0.7376(2) 0.079(3) Uani 1 1 d . . .
H25 H 0.6222 0.5076 0.7522 0.095 Uiso 1 1 calc R . .
C26 C 0.6862(4) 0.5907(6) 0.7420(3) 0.084(3) Uani 1 1 d . . .
H26 H 0.7251 0.5725 0.7593 0.101 Uiso 1 1 calc R . .
C27 C 0.6894(5) 0.6556(5) 0.7207(3) 0.071(2) Uani 1 1 d . . .
H27 H 0.7316 0.6810 0.7240 0.085 Uiso 1 1 calc R . .
C28 C 0.6355(4) 0.6861(5) 0.6950(2) 0.058(2) Uani 1 1 d . . .
C29 C 0.4960(5) 0.5351(5) 0.7075(3) 0.089(3) Uani 1 1 d . . .
H29 H 0.4674 0.5554 0.6822 0.106 Uiso 1 1 calc R . .
C30 C 0.6463(4) 0.7589(5) 0.6742(2) 0.069(2) Uani 1 1 d . . .
H30 H 0.6064 0.7677 0.6522 0.083 Uiso 1 1 calc R . .
C31 C 0.5013(5) 0.4512(7) 0.6990(3) 0.139(4) Uani 1 1 d . . .
H31A H 0.5277 0.4277 0.7232 0.167 Uiso 1 1 calc R . .
H31B H 0.5240 0.4435 0.6740 0.167 Uiso 1 1 calc R . .
H31C H 0.4553 0.4302 0.6943 0.167 Uiso 1 1 calc R . .
C32 C 0.4557(6) 0.5495(8) 0.7442(5) 0.228(8) Uani 1 1 d . . .
H32A H 0.4315 0.5052 0.7504 0.273 Uiso 1 1 calc R . .
H32B H 0.4228 0.5888 0.7366 0.273 Uiso 1 1 calc R . .
H32C H 0.4872 0.5640 0.7689 0.273 Uiso 1 1 calc R . .
C33 C 0.6491(5) 0.8213(5) 0.7063(3) 0.103(3) Uani 1 1 d . . .
H33A H 0.6107 0.8167 0.7226 0.124 Uiso 1 1 calc R . .
H33B H 0.6461 0.8681 0.6916 0.124 Uiso 1 1 calc R . .
H33C H 0.6921 0.8188 0.7253 0.124 Uiso 1 1 calc R . .
C34 C 0.7106(4) 0.7613(6) 0.6533(3) 0.104(3) Uani 1 1 d . . .
H34A H 0.7507 0.7621 0.6748 0.125 Uiso 1 1 calc R . .
H34B H 0.7103 0.8051 0.6359 0.125 Uiso 1 1 calc R . .
H34C H 0.7126 0.7180 0.6356 0.125 Uiso 1 1 calc R . .
C35 C 0.4248(3) 0.7746(4) 0.6485(2) 0.0460(18) Uani 1 1 d . . .
C36 C 0.4756(3) 0.7317(4) 0.6800(2) 0.0463(18) Uani 1 1 d . . .
C37 C 0.3769(4) 0.8199(4) 0.6619(2) 0.069(2) Uani 1 1 d . . .
H37A H 0.3455 0.8450 0.6420 0.083 Uiso 1 1 calc R . .
H37B H 0.3752 0.8262 0.6910 0.083 Uiso 1 1 calc R . .
C38 C 0.4844(4) 0.7468(5) 0.7223(2) 0.086(3) Uani 1 1 d . . .
H38A H 0.5159 0.7193 0.7408 0.103 Uiso 1 1 calc R . .
H38B H 0.4589 0.7848 0.7329 0.103 Uiso 1 1 calc R . .
C39 C 0.3626(3) 0.5880(4) 0.61631(18) 0.0398(17) Uani 1 1 d . . .
H39A H 0.3421 0.6128 0.6386 0.048 Uiso 1 1 calc R . .
H39B H 0.3759 0.5385 0.6254 0.048 Uiso 1 1 calc R . .
H39C H 0.3293 0.5858 0.5909 0.048 Uiso 1 1 calc R . .
C40 C 0.7837(4) 0.1260(4) 0.7740(2) 0.050(2) Uani 1 1 d . . .
C41 C 0.7787(4) 0.0628(5) 0.7469(2) 0.056(2) Uani 1 1 d . . .
C42 C 0.8416(5) 0.0209(5) 0.7580(3) 0.064(2) Uani 1 1 d . . .
C43 C 0.8835(4) 0.0579(5) 0.7916(2) 0.053(2) Uani 1 1 d . . .
C44 C 0.8478(4) 0.1227(4) 0.8012(2) 0.0465(19) Uani 1 1 d . . .
C45 C 0.7282(4) 0.1834(5) 0.7763(2) 0.076(3) Uani 1 1 d . . .
H45A H 0.7068 0.1757 0.8018 0.091 Uiso 1 1 calc R . .
H45B H 0.6937 0.1792 0.7516 0.091 Uiso 1 1 calc R . .
H45C H 0.7487 0.2321 0.7771 0.091 Uiso 1 1 calc R . .
C46 C 0.7160(4) 0.0394(5) 0.7160(2) 0.088(3) Uani 1 1 d . . .
H46A H 0.6824 0.0161 0.7315 0.105 Uiso 1 1 calc R . .
H46B H 0.7302 0.0049 0.6956 0.105 Uiso 1 1 calc R . .
H46C H 0.6955 0.0823 0.7012 0.105 Uiso 1 1 calc R . .
C47 C 0.8562(5) -0.0543(5) 0.7401(3) 0.094(3) Uani 1 1 d . . .
H47A H 0.9050 -0.0583 0.7376 0.113 Uiso 1 1 calc R . .
H47B H 0.8295 -0.0602 0.7124 0.113 Uiso 1 1 calc R . .
H47C H 0.8435 -0.0924 0.7590 0.113 Uiso 1 1 calc R . .
C48 C 0.9522(4) 0.0269(5) 0.8147(2) 0.080(3) Uani 1 1 d . . .
H48A H 0.9835 0.0172 0.7941 0.096 Uiso 1 1 calc R . .
H48B H 0.9433 -0.0184 0.8291 0.096 Uiso 1 1 calc R . .
H48C H 0.9728 0.0626 0.8352 0.096 Uiso 1 1 calc R . .
C49 C 0.8682(4) 0.1747(4) 0.8371(2) 0.072(3) Uani 1 1 d . . .
H49A H 0.8454 0.1606 0.8612 0.086 Uiso 1 1 calc R . .
H49B H 0.8545 0.2243 0.8284 0.086 Uiso 1 1 calc R . .
H49C H 0.9177 0.1729 0.8451 0.086 Uiso 1 1 calc R . .
C50 C 0.9381(3) 0.3008(4) 0.77051(19) 0.0398(17) Uani 1 1 d . . .
C51 C 0.9014(4) 0.3648(4) 0.7774(2) 0.051(2) Uani 1 1 d . . .
C52 C 0.9255(5) 0.4098(5) 0.8106(3) 0.073(3) Uani 1 1 d . . .
H52 H 0.9008 0.4528 0.8150 0.088 Uiso 1 1 calc R . .
C53 C 0.9833(6) 0.3948(5) 0.8372(3) 0.089(3) Uani 1 1 d . . .
H53 H 0.9988 0.4283 0.8589 0.107 Uiso 1 1 calc R . .
C54 C 1.0214(4) 0.3288(6) 0.8329(2) 0.077(3) Uani 1 1 d . . .
H54 H 1.0604 0.3171 0.8523 0.092 Uiso 1 1 calc R . .
C55 C 0.9982(4) 0.2804(4) 0.7979(2) 0.054(2) Uani 1 1 d . . .
C56 C 0.8354(4) 0.3856(5) 0.7513(2) 0.061(2) Uani 1 1 d . . .
H56 H 0.8231 0.3455 0.7307 0.074 Uiso 1 1 calc R . .
C57 C 1.0407(4) 0.2088(5) 0.7934(2) 0.064(2) Uani 1 1 d . . .
H57 H 1.0071 0.1702 0.7826 0.077 Uiso 1 1 calc R . .
C58 C 0.7766(4) 0.3919(5) 0.7793(3) 0.090(3) Uani 1 1 d . . .
H58A H 0.7778 0.3495 0.7979 0.108 Uiso 1 1 calc R . .
H58B H 0.7325 0.3937 0.7614 0.108 Uiso 1 1 calc R . .
H58C H 0.7827 0.4364 0.7962 0.108 Uiso 1 1 calc R . .
C59 C 0.8451(4) 0.4560(5) 0.7259(3) 0.092(3) Uani 1 1 d . . .
H59A H 0.8576 0.4964 0.7453 0.110 Uiso 1 1 calc R . .
H59B H 0.8023 0.4677 0.7080 0.110 Uiso 1 1 calc R . .
H59C H 0.8813 0.4484 0.7083 0.110 Uiso 1 1 calc R . .
C60 C 1.0831(4) 0.1771(5) 0.8345(2) 0.082(3) Uani 1 1 d . . .
H60A H 1.1241 0.2068 0.8421 0.098 Uiso 1 1 calc R . .
H60B H 1.0965 0.1268 0.8295 0.098 Uiso 1 1 calc R . .
H60C H 1.0551 0.1781 0.8575 0.098 Uiso 1 1 calc R . .
C61 C 1.0886(4) 0.2205(5) 0.7582(2) 0.079(3) Uani 1 1 d . . .
H61A H 1.0614 0.2384 0.7325 0.095 Uiso 1 1 calc R . .
H61B H 1.1101 0.1742 0.7523 0.095 Uiso 1 1 calc R . .
H61C H 1.1240 0.2563 0.7679 0.095 Uiso 1 1 calc R . .
C62 C 0.7621(4) 0.1699(4) 0.6409(2) 0.047(2) Uani 1 1 d . . .
C63 C 0.7596(4) 0.1028(5) 0.6173(2) 0.053(2) Uani 1 1 d . . .
C64 C 0.6998(4) 0.0862(5) 0.5895(2) 0.073(3) Uani 1 1 d . . .
H64 H 0.6975 0.0424 0.5737 0.088 Uiso 1 1 calc R . .
C65 C 0.6440(4) 0.1343(6) 0.5851(3) 0.083(3) Uani 1 1 d . . .
H65 H 0.6046 0.1232 0.5659 0.100 Uiso 1 1 calc R . .
C66 C 0.6460(4) 0.1979(6) 0.6085(3) 0.085(3) Uani 1 1 d . . .
H66 H 0.6072 0.2289 0.6055 0.102 Uiso 1 1 calc R . .
C67 C 0.7047(4) 0.2180(5) 0.6372(2) 0.062(2) Uani 1 1 d . . .
C68 C 0.8219(4) 0.0496(4) 0.6207(2) 0.059(2) Uani 1 1 d . . .
H68 H 0.8440 0.0503 0.6506 0.071 Uiso 1 1 calc R . .
C69 C 0.7014(4) 0.2885(5) 0.6627(3) 0.077(3) Uani 1 1 d . . .
H69 H 0.7427 0.2902 0.6843 0.093 Uiso 1 1 calc R . .
C70 C 0.8767(4) 0.0740(5) 0.5931(3) 0.090(3) Uani 1 1 d . . .
H70A H 0.8572 0.0729 0.5635 0.109 Uiso 1 1 calc R . .
H70B H 0.9159 0.0410 0.5977 0.109 Uiso 1 1 calc R . .
H70C H 0.8916 0.1237 0.6008 0.109 Uiso 1 1 calc R . .
C71 C 0.8014(4) -0.0327(5) 0.6095(3) 0.092(3) Uani 1 1 d . . .
H71A H 0.7846 -0.0365 0.5795 0.111 Uiso 1 1 calc R . .
H71B H 0.7656 -0.0482 0.6259 0.111 Uiso 1 1 calc R . .
H71C H 0.8415 -0.0641 0.6162 0.111 Uiso 1 1 calc R . .
C72 C 0.6377(4) 0.2893(6) 0.6856(3) 0.116(4) Uani 1 1 d . . .
H72A H 0.5966 0.2925 0.6650 0.139 Uiso 1 1 calc R . .
H72B H 0.6397 0.3315 0.7044 0.139 Uiso 1 1 calc R . .
H72C H 0.6362 0.2445 0.7020 0.139 Uiso 1 1 calc R . .
C73 C 0.7030(5) 0.3552(6) 0.6341(4) 0.130(4) Uani 1 1 d . . .
H73A H 0.7458 0.3556 0.6219 0.156 Uiso 1 1 calc R . .
H73B H 0.6998 0.3997 0.6507 0.156 Uiso 1 1 calc R . .
H73C H 0.6643 0.3531 0.6117 0.156 Uiso 1 1 calc R . .
C74 C 0.9166(3) 0.2810(4) 0.69462(18) 0.0375(17) Uani 1 1 d . . .
C75 C 0.8649(3) 0.2482(4) 0.65899(19) 0.0422(18) Uani 1 1 d . . .
C76 C 0.9605(4) 0.3341(4) 0.6867(2) 0.068(2) Uani 1 1 d . . .
H76A H 0.9907 0.3547 0.7090 0.081 Uiso 1 1 calc R . .
H76B H 0.9611 0.3509 0.6588 0.081 Uiso 1 1 calc R . .
C77 C 0.8610(4) 0.2742(5) 0.6190(2) 0.074(3) Uani 1 1 d . . .
H77A H 0.8299 0.2530 0.5973 0.089 Uiso 1 1 calc R . .
H77B H 0.8893 0.3135 0.6129 0.089 Uiso 1 1 calc R . .
C78 C 0.9699(3) 0.0841(4) 0.70421(18) 0.0407(17) Uani 1 1 d . . .
H78A H 0.9560 0.0354 0.6939 0.049 Uiso 1 1 calc R . .
H78B H 1.0065 0.0799 0.7278 0.049 Uiso 1 1 calc R . .
H78C H 0.9864 0.1120 0.6816 0.049 Uiso 1 1 calc R . .
C79 C 0.8809(4) -0.2918(4) 0.3764(2) 0.053(2) Uani 1 1 d . . .
C80 C 0.8906(4) -0.3652(4) 0.3947(2) 0.0469(19) Uani 1 1 d . . .
C81 C 0.8310(4) -0.4115(5) 0.3806(2) 0.058(2) Uani 1 1 d . . .
C82 C 0.7825(4) -0.3665(5) 0.3528(2) 0.063(2) Uani 1 1 d . . .
C83 C 0.8124(4) -0.2934(5) 0.34995(19) 0.061(2) Uani 1 1 d . . .
C84 C 0.9330(4) -0.2262(4) 0.3808(2) 0.068(2) Uani 1 1 d . . .
H84A H 0.9789 -0.2443 0.3782 0.081 Uiso 1 1 calc R . .
H84B H 0.9330 -0.2032 0.4083 0.081 Uiso 1 1 calc R . .
H84C H 0.9194 -0.1904 0.3587 0.081 Uiso 1 1 calc R . .
C85 C 0.9561(3) -0.3913(5) 0.4211(2) 0.065(2) Uani 1 1 d . . .
H85A H 0.9788 -0.3500 0.4364 0.078 Uiso 1 1 calc R . .
H85B H 0.9866 -0.4124 0.4026 0.078 Uiso 1 1 calc R . .
H85C H 0.9449 -0.4282 0.4411 0.078 Uiso 1 1 calc R . .
C86 C 0.8211(4) -0.4924(4) 0.3891(3) 0.083(3) Uani 1 1 d . . .
H86A H 0.7758 -0.5001 0.3977 0.099 Uiso 1 1 calc R . .
H86B H 0.8562 -0.5086 0.4116 0.099 Uiso 1 1 calc R . .
H86C H 0.8249 -0.5204 0.3636 0.099 Uiso 1 1 calc R . .
C87 C 0.7160(4) -0.3929(6) 0.3273(2) 0.096(3) Uani 1 1 d . . .
H87A H 0.6913 -0.3511 0.3137 0.115 Uiso 1 1 calc R . .
H87B H 0.6876 -0.4168 0.3460 0.115 Uiso 1 1 calc R . .
H87C H 0.7265 -0.4275 0.3059 0.115 Uiso 1 1 calc R . .
C88 C 0.7831(4) -0.2290(5) 0.3208(2) 0.084(3) Uani 1 1 d . . .
H88A H 0.8015 -0.2318 0.2941 0.101 Uiso 1 1 calc R . .
H88B H 0.7962 -0.1825 0.3345 0.101 Uiso 1 1 calc R . .
H88C H 0.7332 -0.2325 0.3158 0.101 Uiso 1 1 calc R . .
C89 C 0.7310(4) -0.1322(4) 0.4095(2) 0.0445(19) Uani 1 1 d . . .
C90 C 0.6666(4) -0.1390(5) 0.3834(2) 0.059(2) Uani 1 1 d . . .
C91 C 0.6453(4) -0.0768(6) 0.3583(2) 0.078(3) Uani 1 1 d . . .
H91 H 0.6028 -0.0768 0.3406 0.094 Uiso 1 1 calc R . .
C92 C 0.6891(6) -0.0145(5) 0.3604(3) 0.089(3) Uani 1 1 d . . .
H92 H 0.6745 0.0260 0.3432 0.106 Uiso 1 1 calc R . .
C93 C 0.7494(5) -0.0093(5) 0.3849(3) 0.076(3) Uani 1 1 d . . .
H93 H 0.7760 0.0338 0.3850 0.091 Uiso 1 1 calc R . .
C94 C 0.7720(4) -0.0678(4) 0.4098(2) 0.0486(19) Uani 1 1 d . . .
C95 C 0.6209(4) -0.2104(6) 0.3810(3) 0.096(3) Uani 1 1 d . . .
H95 H 0.6523 -0.2526 0.3880 0.116 Uiso 1 1 calc R . .
C96 C 0.8403(4) -0.0590(4) 0.4365(2) 0.064(2) Uani 1 1 d . . .
H96 H 0.8551 -0.1085 0.4471 0.077 Uiso 1 1 calc R . .
C97 C 0.5727(5) -0.2083(8) 0.4136(3) 0.170(7) Uani 1 1 d . . .
H97A H 0.5987 -0.2010 0.4414 0.204 Uiso 1 1 calc R . .
H97B H 0.5476 -0.2544 0.4132 0.204 Uiso 1 1 calc R . .
H97C H 0.5403 -0.1681 0.4074 0.204 Uiso 1 1 calc R . .
C98 C 0.5798(5) -0.2256(6) 0.3361(3) 0.120(4) Uani 1 1 d . . .
H98A H 0.5606 -0.2749 0.3354 0.144 Uiso 1 1 calc R . .
H98B H 0.6106 -0.2213 0.3148 0.144 Uiso 1 1 calc R . .
H98C H 0.5428 -0.1900 0.3304 0.144 Uiso 1 1 calc R . .
C99 C 0.8956(4) -0.0305(5) 0.4097(3) 0.094(3) Uani 1 1 d . . .
H99A H 0.8910 -0.0563 0.3828 0.113 Uiso 1 1 calc R . .
H99B H 0.9412 -0.0391 0.4249 0.113 Uiso 1 1 calc R . .
H99C H 0.8892 0.0219 0.4046 0.113 Uiso 1 1 calc R . .
C100 C 0.8373(4) -0.0110(5) 0.4744(2) 0.088(3) Uani 1 1 d . . .
H10D H 0.8223 0.0380 0.4652 0.106 Uiso 1 1 calc R . .
H10E H 0.8827 -0.0082 0.4908 0.106 Uiso 1 1 calc R . .
H10F H 0.8049 -0.0316 0.4918 0.106 Uiso 1 1 calc R . .
C101 C 0.9044(4) -0.3189(5) 0.51513(19) 0.047(2) Uani 1 1 d . . .
C102 C 0.9022(4) -0.3916(5) 0.5313(2) 0.065(2) Uani 1 1 d . . .
C103 C 0.9623(5) -0.4209(6) 0.5555(3) 0.090(3) Uani 1 1 d . . .
H103 H 0.9615 -0.4690 0.5663 0.109 Uiso 1 1 calc R . .
C104 C 1.0225(5) -0.3792(7) 0.5634(3) 0.091(3) Uani 1 1 d . . .
H104 H 1.0621 -0.3985 0.5796 0.110 Uiso 1 1 calc R . .
C105 C 1.0226(4) -0.3104(6) 0.5473(3) 0.082(3) Uani 1 1 d . . .
H105 H 1.0635 -0.2828 0.5529 0.098 Uiso 1 1 calc R . .
C106 C 0.9662(4) -0.2773(5) 0.5228(2) 0.054(2) Uani 1 1 d . . .
C107 C 0.8338(5) -0.4386(5) 0.5255(3) 0.102(3) Uani 1 1 d . . .
H107 H 0.8020 -0.4164 0.5021 0.123 Uiso 1 1 calc R . .
C108 C 0.9717(4) -0.1982(5) 0.5078(2) 0.070(3) Uani 1 1 d . . .
H108 H 0.9309 -0.1882 0.4867 0.084 Uiso 1 1 calc R . .
C109 C 0.7971(7) -0.4390(8) 0.5654(5) 0.266(11) Uani 1 1 d . . .
H10G H 0.8312 -0.4407 0.5904 0.319 Uiso 1 1 calc R . .
H10H H 0.7674 -0.4819 0.5648 0.319 Uiso 1 1 calc R . .
H10I H 0.7696 -0.3948 0.5659 0.319 Uiso 1 1 calc R . .
C110 C 0.8450(6) -0.5226(6) 0.5137(3) 0.139(4) Uani 1 1 d . . .
H11A H 0.8576 -0.5507 0.5394 0.167 Uiso 1 1 calc R . .
H11B H 0.8815 -0.5260 0.4959 0.167 Uiso 1 1 calc R . .
H11C H 0.8026 -0.5421 0.4985 0.167 Uiso 1 1 calc R . .
C111 C 1.0361(4) -0.1871(6) 0.4855(3) 0.121(4) Uani 1 1 d . . .
H11D H 1.0769 -0.1870 0.5064 0.145 Uiso 1 1 calc R . .
H11E H 1.0326 -0.1405 0.4705 0.145 Uiso 1 1 calc R . .
H11F H 1.0392 -0.2268 0.4655 0.145 Uiso 1 1 calc R . .
C112 C 0.9713(5) -0.1419(6) 0.5435(3) 0.111(4) Uani 1 1 d . . .
H11G H 0.9322 -0.1511 0.5585 0.134 Uiso 1 1 calc R . .
H11H H 0.9679 -0.0927 0.5315 0.134 Uiso 1 1 calc R . .
H11I H 1.0136 -0.1462 0.5630 0.134 Uiso 1 1 calc R . .
C113 C 0.7547(3) -0.1880(4) 0.48089(19) 0.0389(17) Uani 1 1 d . . .
C114 C 0.8043(3) -0.2355(4) 0.50963(19) 0.0406(17) Uani 1 1 d . . .
C115 C 0.7098(4) -0.1438(4) 0.4962(2) 0.061(2) Uani 1 1 d . . .
H11J H 0.6794 -0.1150 0.4777 0.073 Uiso 1 1 calc R . .
H11K H 0.7084 -0.1414 0.5256 0.073 Uiso 1 1 calc R . .
C116 C 0.8111(4) -0.2279(5) 0.5514(2) 0.071(3) Uani 1 1 d . . .
H11L H 0.8426 -0.2574 0.5688 0.086 Uiso 1 1 calc R . .
H11M H 0.7843 -0.1929 0.5637 0.086 Uiso 1 1 calc R . .
C117 C 0.6979(3) -0.3757(4) 0.43833(18) 0.0423(18) Uani 1 1 d . . .
H11N H 0.7124 -0.4266 0.4423 0.051 Uiso 1 1 calc R . .
H11O H 0.6628 -0.3720 0.4139 0.051 Uiso 1 1 calc R . .
H11P H 0.6792 -0.3586 0.4633 0.051 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 2.071(5) . ?
Zr1 N2 2.077(5) . ?
Zr1 C39 2.317(6) . ?
Zr1 C4 2.509(6) . ?
Zr1 C3 2.520(6) . ?
Zr1 C5 2.536(6) . ?
Zr1 C2 2.544(6) . ?
Zr1 C1 2.555(7) . ?
Zr1 C35 2.764(7) . ?
Zr1 C36 2.813(7) . ?
Zr2 N3 2.080(5) . ?
Zr2 N4 2.085(5) . ?
Zr2 C78 2.271(5) . ?
Zr2 C40 2.527(6) . ?
Zr2 C44 2.532(6) . ?
Zr2 C41 2.549(7) . ?
Zr2 C42 2.552(7) . ?
Zr2 C43 2.563(7) . ?
Zr2 C74 2.810(7) . ?
Zr2 C75 2.820(7) . ?
Zr3 N6 2.093(5) . ?
Zr3 N5 2.104(5) . ?
Zr3 C117 2.306(6) . ?
Zr3 C79 2.512(6) . ?
Zr3 C83 2.530(6) . ?
Zr3 C80 2.538(6) . ?
Zr3 C82 2.596(7) . ?
Zr3 C81 2.610(7) . ?
Zr3 C113 2.827(6) . ?
Zr3 C114 2.842(6) . ?
N1 C35 1.437(7) . ?
N1 C11 1.449(8) . ?
N2 C36 1.423(8) . ?
N2 C23 1.429(8) . ?
N3 C50 1.425(8) . ?
N3 C74 1.429(7) . ?
N4 C75 1.413(8) . ?
N4 C62 1.446(8) . ?
N5 C113 1.428(7) . ?
N5 C89 1.450(8) . ?
N6 C114 1.426(8) . ?
N6 C101 1.433(8) . ?
C1 C2 1.377(10) . ?
C1 C5 1.425(9) . ?
C1 C6 1.524(10) . ?
C2 C3 1.389(10) . ?
C2 C7 1.504(9) . ?
C3 C4 1.406(9) . ?
C3 C8 1.513(10) . ?
C4 C5 1.411(10) . ?
C4 C9 1.504(9) . ?
C5 C10 1.490(9) . ?
C11 C16 1.380(10) . ?
C11 C12 1.423(9) . ?
C12 C13 1.395(10) . ?
C12 C17 1.506(11) . ?
C13 C14 1.323(11) . ?
C14 C15 1.359(11) . ?
C15 C16 1.408(10) . ?
C16 C18 1.525(10) . ?
C17 C20 1.529(12) . ?
C17 C19 1.556(12) . ?
C18 C22 1.520(9) . ?
C18 C21 1.554(11) . ?
C23 C24 1.389(10) . ?
C23 C28 1.415(10) . ?
C24 C25 1.407(10) . ?
C24 C29 1.552(11) . ?
C25 C26 1.366(11) . ?
C26 C27 1.352(11) . ?
C27 C28 1.351(10) . ?
C28 C30 1.490(11) . ?
C29 C32 1.500(12) . ?
C29 C31 1.538(12) . ?
C30 C34 1.486(10) . ?
C30 C33 1.507(11) . ?
C35 C37 1.342(9) . ?
C35 C36 1.514(9) . ?
C36 C38 1.346(8) . ?
C40 C44 1.413(9) . ?
C40 C41 1.418(10) . ?
C40 C45 1.499(9) . ?
C41 C42 1.435(10) . ?
C41 C46 1.513(10) . ?
C42 C43 1.413(10) . ?
C42 C47 1.506(10) . ?
C43 C44 1.408(10) . ?
C43 C48 1.533(9) . ?
C44 C49 1.480(9) . ?
C50 C51 1.387(9) . ?
C50 C55 1.401(9) . ?
C51 C52 1.354(10) . ?
C51 C56 1.473(9) . ?
C52 C53 1.333(11) . ?
C53 C54 1.414(12) . ?
C54 C55 1.429(10) . ?
C55 C57 1.547(10) . ?
C56 C59 1.522(10) . ?
C56 C58 1.535(9) . ?
C57 C60 1.548(9) . ?
C57 C61 1.551(9) . ?
C62 C67 1.402(9) . ?
C62 C63 1.415(10) . ?
C63 C64 1.390(9) . ?
C63 C68 1.533(10) . ?
C64 C65 1.378(11) . ?
C65 C66 1.359(12) . ?
C66 C67 1.402(10) . ?
C67 C69 1.506(11) . ?
C68 C70 1.522(9) . ?
C68 C71 1.561(10) . ?
C69 C73 1.503(12) . ?
C69 C72 1.512(11) . ?
C74 C76 1.325(9) . ?
C74 C75 1.520(8) . ?
C75 C77 1.335(8) . ?
C79 C80 1.443(9) . ?
C79 C83 1.470(9) . ?
C79 C84 1.547(9) . ?
C80 C81 1.446(10) . ?
C80 C85 1.496(9) . ?
C81 C82 1.444(10) . ?
C81 C86 1.496(10) . ?
C82 C83 1.445(10) . ?
C82 C87 1.502(10) . ?
C83 C88 1.538(10) . ?
C89 C94 1.403(9) . ?
C89 C90 1.405(9) . ?
C90 C91 1.401(10) . ?
C90 C95 1.556(11) . ?
C91 C92 1.401(12) . ?
C92 C93 1.315(11) . ?
C93 C94 1.350(10) . ?
C94 C96 1.478(9) . ?
C95 C97 1.477(11) . ?
C95 C98 1.552(11) . ?
C96 C100 1.481(9) . ?
C96 C99 1.539(9) . ?
C101 C106 1.404(10) . ?
C101 C102 1.407(10) . ?
C102 C103 1.407(10) . ?
C102 C107 1.561(11) . ?
C103 C104 1.382(12) . ?
C104 C105 1.338(12) . ?
C105 C106 1.386(10) . ?
C106 C108 1.509(11) . ?
C107 C109 1.522(13) . ?
C107 C110 1.577(13) . ?
C108 C112 1.513(11) . ?
C108 C111 1.522(9) . ?
C113 C115 1.318(8) . ?
C113 C114 1.497(8) . ?
C114 C116 1.313(8) . ?
