# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PcZrCl2
_database_code_depnum_ccdc_archive 'CCDC 1060687'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C64 H32 Cl4 N16 Zr2'
_chemical_formula_moiety         'C64 H32 Cl4 N16 Zr2'
_chemical_formula_weight         1349.29
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

#------------------------------------------------
_cell_length_a                   9.7144(3)
_cell_length_b                   11.9970(3)
_cell_length_c                   12.1652(3)
_cell_angle_alpha                80.502(2)
_cell_angle_beta                 76.732(2)
_cell_angle_gamma                81.249(2)
_cell_volume                     1351.34(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    5079
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.22

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?

_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             676
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_correction_T_min  0.6272
_exptl_absorpt_correction_T_max  0.7452

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      299(2)
_diffrn_reflns_number            14246
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_theta_min         1.733
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.958
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             4697
_reflns_number_gt                3129
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0923P)²]
 where P=(Fo²+2Fc²)/3
;

_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         4697
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000








_refine_diff_density_max         0.930
_refine_diff_density_min         -0.496

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.48534(5) 0.17912(4) 0.50174(4) 0.0417(2) Uani 1 1 d . . . . .
C1 C 0.5677(6) 0.4126(5) 0.3523(6) 0.0571(16) Uani 1 1 d . . . . .
N1 N 0.5563(5) 0.3514(4) 0.4616(4) 0.0506(12) Uani 1 1 d . . . . .
Cl1 Cl 0.57085(14) -0.02103(11) 0.60774(12) 0.0498(4) Uani 1 1 d . . . . .
Cl03 Cl 0.71555(18) 0.14887(14) 0.37407(19) 0.0966(7) Uani 1 1 d . . . . .
C3 C 0.7328(7) 0.5603(5) 0.2366(7) 0.078(2) Uani 1 1 d . . . . .
H3 H 0.6932 0.5751 0.1722 0.094 Uiso 1 1 calc R U . . .
N3 N 0.5000(4) 0.2198(4) 0.6692(4) 0.0459(11) Uani 1 1 d . . . . .
N2 N 0.6826(5) 0.3469(4) 0.6129(5) 0.0585(13) Uani 1 1 d . . . . .
C2 C 0.6808(7) 0.4839(5) 0.3319(6) 0.0638(17) Uani 1 1 d . . . . .
N4 N 0.3237(4) 0.1103(4) 0.7986(4) 0.0468(11) Uani 1 1 d . . . . .
C4 C 0.8483(9) 0.6130(6) 0.2448(8) 0.092(3) Uani 1 1 d . . . . .
H4 H 0.8895 0.6620 0.1826 0.111 Uiso 1 1 calc R U . . .
N6 N 0.1232(5) 0.1841(4) 0.4698(4) 0.0472(11) Uani 1 1 d . . . . .
C6 C 0.8478(7) 0.5226(6) 0.4368(7) 0.075(2) Uani 1 1 d . . . . .
H6 H 0.8828 0.5121 0.5033 0.091 Uiso 1 1 calc R U . . .
N5 N 0.2711(4) 0.1508(3) 0.6093(4) 0.0401(10) Uani 1 1 d . . . . .
C5 C 0.9033(8) 0.5944(6) 0.3430(9) 0.096(3) Uani 1 1 d . . . . .
H5 H 0.9798 0.6318 0.3449 0.115 Uiso 1 1 calc R U . . .
N8 N 0.4889(6) 0.4103(4) 0.2778(4) 0.0615(13) Uani 1 1 d . . . . .
C8 C 0.6578(6) 0.3833(5) 0.5101(6) 0.0554(16) Uani 1 1 d . . . . .
N7 N 0.3376(5) 0.2761(4) 0.3978(4) 0.0468(11) Uani 1 1 d . . . . .
C7 C 0.7362(7) 0.4657(5) 0.4283(6) 0.0655(18) Uani 1 1 d . . . . .
C9 C 0.6061(6) 0.2755(5) 0.6886(5) 0.0522(15) Uani 1 1 d . . . . .
C10 C 0.6152(6) 0.2503(5) 0.8065(5) 0.0558(15) Uani 1 1 d . . . . .
C11 C 0.7026(8) 0.2835(6) 0.8690(7) 0.084(2) Uani 1 1 d . . . . .
H11 H 0.7739 0.3292 0.8341 0.101 Uiso 1 1 calc R U . . .
C13 C 0.5746(9) 0.1798(7) 1.0377(7) 0.086(2) Uani 1 1 d . . . . .
H13 H 0.5631 0.1557 1.1156 0.103 Uiso 1 1 calc R U . . .
C12 C 0.6791(9) 0.2458(7) 0.9839(8) 0.094(3) Uani 1 1 d . . . . .
H12 H 0.7369 0.2663 1.0267 0.113 Uiso 1 1 calc R U . . .
C14 C 0.4845(7) 0.1481(5) 0.9768(6) 0.0665(18) Uani 1 1 d . . . . .
H14 H 0.4109 0.1050 1.0131 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2461(5) 0.1067(4) 0.7230(5) 0.0453(13) Uani 1 1 d . . . . .
C18 C 0.1098(5) 0.0612(5) 0.7553(5) 0.0472(14) Uani 1 1 d . . . . .
C19 C 0.0418(6) 0.0031(5) 0.8560(5) 0.0613(16) Uani 1 1 d . . . . .
H19 H 0.0827 -0.0134 0.9198 0.074 Uiso 1 1 calc R U . . .
C20 C -0.0900(7) -0.0295(6) 0.8583(5) 0.0702(19) Uani 1 1 d . . . . .
H20 H -0.1381 -0.0699 0.9243 0.084 Uiso 1 1 calc R U . . .
C21 C -0.1517(6) -0.0022(5) 0.7618(6) 0.0643(17) Uani 1 1 d . . . . .
H21 H -0.2414 -0.0231 0.7665 0.077 Uiso 1 1 calc R U . . .
C22 C -0.0848(6) 0.0534(5) 0.6626(5) 0.0534(15) Uani 1 1 d . . . . .
H22 H -0.1258 0.0698 0.5989 0.064 Uiso 1 1 calc R U . . .
C23 C 0.0493(5) 0.0852(4) 0.6600(5) 0.0445(13) Uani 1 1 d . . . . .
C24 C 0.1504(5) 0.1419(4) 0.5701(5) 0.0415(13) Uani 1 1 d . . . . .
C25 C 0.2065(6) 0.2465(5) 0.3920(5) 0.0474(14) Uani 1 1 d . . . . .
C26 C 0.1692(6) 0.2996(5) 0.2857(5) 0.0541(15) Uani 1 1 d . . . . .
C27 C 0.0480(7) 0.2957(6) 0.2415(6) 0.0686(18) Uani 1 1 d . . . . .
H27 H -0.0252 0.2535 0.2808 0.082 Uiso 1 1 calc R U . . .
C28 C 0.0452(9) 0.3581(7) 0.1371(7) 0.089(2) Uani 1 1 d . . . . .
H28 H -0.0327 0.3584 0.1046 0.107 Uiso 1 1 calc R U . . .
C29 C 0.1528(10) 0.4200(7) 0.0787(7) 0.091(2) Uani 1 1 d . . . . .
H29 H 0.1461 0.4591 0.0071 0.110 Uiso 1 1 calc R U . . .
C30 C 0.2713(9) 0.4275(6) 0.1210(6) 0.081(2) Uani 1 1 d . . . . .
H30 H 0.3423 0.4717 0.0813 0.097 Uiso 1 1 calc R U . . .
C31 C 0.2769(7) 0.3634(5) 0.2284(5) 0.0609(16) Uani 1 1 d . . . . .
C32 C 0.3788(6) 0.3513(5) 0.3007(5) 0.0545(15) Uani 1 1 d . . . . .
C16 C 0.4372(6) 0.1654(4) 0.7737(5) 0.0448(13) Uani 1 1 d . . . . .
C15 C 0.5086(6) 0.1828(5) 0.8614(5) 0.0528(15) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N7 2.203(4) . ?
Zr1 N3 2.212(4) . ?
Zr1 N1 2.221(4) . ?
Zr1 N5 2.231(4) . ?
Zr1 Cl03 2.4268(16) . ?
Zr1 Cl1 2.6422(14) . ?
Zr1 Cl1 2.6743(13) 2_656 ?
C1 N8 1.318(8) . ?
C1 N1 1.398(7) . ?
C1 C2 1.446(8) . ?
N1 C8 1.386(7) . ?
Cl1 Zr1 2.6743(13) 2_656 ?
C3 C4 1.398(10) . ?
C3 C2 1.400(9) . ?
C3 H3 0.9300 . ?
N3 C16 1.381(7) . ?
N3 C9 1.392(6) . ?
N2 C8 1.318(8) . ?
N2 C9 1.325(7) . ?
C2 C7 1.373(9) . ?
N4 C16 1.322(6) . ?
N4 C17 1.326(6) . ?
C4 C5 1.390(11) . ?
C4 H4 0.9300 . ?
N6 C25 1.308(7) . ?
N6 C24 1.311(6) . ?
C6 C5 1.368(10) . ?
C6 C7 1.398(8) . ?
C6 H6 0.9300 . ?
N5 C17 1.376(6) . ?
N5 C24 1.388(6) . ?
C5 H5 0.9300 . ?
N8 C32 1.324(7) . ?
C8 C7 1.451(8) . ?
N7 C32 1.381(7) . ?
N7 C25 1.393(7) . ?
C9 C10 1.436(8) . ?
C10 C15 1.390(8) . ?
C10 C11 1.399(8) . ?
C11 C12 1.374(10) . ?
C11 H11 0.9300 . ?
C13 C12 1.362(10) . ?
C13 C14 1.397(9) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.373(8) . ?
C14 H14 0.9300 . ?
C17 C18 1.454(7) . ?
C18 C19 1.383(7) . ?
C18 C23 1.387(7) . ?
C19 C20 1.388(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.407(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.353(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.405(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.445(7) . ?
C25 C26 1.443(8) . ?
C26 C31 1.378(8) . ?
C26 C27 1.411(8) . ?
C27 C28 1.367(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.369(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.384(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.411(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.445(8) . ?
C16 C15 1.457(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Zr1 N3 123.89(15) . . ?
N7 Zr1 N1 76.53(17) . . ?
N3 Zr1 N1 76.21(17) . . ?
N7 Zr1 N5 76.62(16) . . ?
N3 Zr1 N5 77.07(15) . . ?
N1 Zr1 N5 120.99(15) . . ?
N7 Zr1 Cl03 106.88(13) . . ?
N3 Zr1 Cl03 113.23(12) . . ?
N1 Zr1 Cl03 76.93(12) . . ?
N5 Zr1 Cl03 161.75(11) . . ?
N7 Zr1 Cl1 146.67(12) . . ?
N3 Zr1 Cl1 77.05(12) . . ?
N1 Zr1 Cl1 136.64(13) . . ?
N5 Zr1 Cl1 84.80(11) . . ?
Cl03 Zr1 Cl1 83.13(6) . . ?
N7 Zr1 Cl1 77.09(11) . 2_656 ?
N3 Zr1 Cl1 144.96(12) . 2_656 ?
N1 Zr1 Cl1 138.79(13) . 2_656 ?
N5 Zr1 Cl1 82.27(10) . 2_656 ?
Cl03 Zr1 Cl1 81.16(6) . 2_656 ?
Cl1 Zr1 Cl1 73.12(5) . 2_656 ?
N8 C1 N1 127.4(5) . . ?
N8 C1 C2 123.6(6) . . ?
N1 C1 C2 108.9(6) . . ?
C8 N1 C1 107.4(5) . . ?
C8 N1 Zr1 123.2(4) . . ?
C1 N1 Zr1 121.4(4) . . ?
Zr1 Cl1 Zr1 106.88(5) . 2_656 ?
C4 C3 C2 115.5(8) . . ?
C4 C3 H3 122.2 . . ?
C2 C3 H3 122.2 . . ?
C16 N3 C9 106.5(4) . . ?
C16 N3 Zr1 125.3(3) . . ?
C9 N3 Zr1 125.3(4) . . ?
C8 N2 C9 123.3(5) . . ?
C7 C2 C3 122.0(6) . . ?
C7 C2 C1 107.2(6) . . ?
C3 C2 C1 130.8(7) . . ?
C16 N4 C17 122.6(5) . . ?
C5 C4 C3 122.1(7) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C25 N6 C24 123.8(5) . . ?
C5 C6 C7 117.0(7) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C17 N5 C24 106.7(4) . . ?
C17 N5 Zr1 124.8(3) . . ?
C24 N5 Zr1 126.1(3) . . ?
C6 C5 C4 121.6(7) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C1 N8 C32 123.0(5) . . ?
N2 C8 N1 127.4(5) . . ?
N2 C8 C7 123.9(6) . . ?
N1 C8 C7 108.7(6) . . ?
C32 N7 C25 106.5(5) . . ?
C32 N7 Zr1 124.0(4) . . ?
C25 N7 Zr1 126.1(4) . . ?
C2 C7 C6 121.8(6) . . ?
C2 C7 C8 107.8(6) . . ?
C6 C7 C8 130.5(7) . . ?
N2 C9 N3 126.1(5) . . ?
N2 C9 C10 124.0(5) . . ?
N3 C9 C10 109.9(5) . . ?
C15 C10 C11 119.9(6) . . ?
C15 C10 C9 107.4(5) . . ?
C11 C10 C9 132.7(6) . . ?
C12 C11 C10 117.4(7) . . ?
C12 C11 H11 121.3 . . ?
C10 C11 H11 121.3 . . ?
C12 C13 C14 120.5(7) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C12 C11 122.7(7) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C15 C14 C13 117.5(7) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
N4 C17 N5 127.9(5) . . ?
N4 C17 C18 122.1(5) . . ?
N5 C17 C18 109.9(5) . . ?
C19 C18 C23 121.3(5) . . ?
C19 C18 C17 132.0(5) . . ?
C23 C18 C17 106.7(5) . . ?
C18 C19 C20 117.4(6) . . ?
C18 C19 H19 121.3 . . ?
C20 C19 H19 121.3 . . ?
C19 C20 C21 120.7(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 122.2(5) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 117.0(5) . . ?
C21 C22 H22 121.5 . . ?
C23 C22 H22 121.5 . . ?
C18 C23 C22 121.4(5) . . ?
C18 C23 C24 106.6(4) . . ?
C22 C23 C24 132.0(5) . . ?
N6 C24 N5 126.9(5) . . ?
N6 C24 C23 122.9(5) . . ?
N5 C24 C23 110.0(5) . . ?
N6 C25 N7 127.5(5) . . ?
N6 C25 C26 122.9(5) . . ?
N7 C25 C26 109.6(5) . . ?
C31 C26 C27 122.3(6) . . ?
C31 C26 C25 107.0(5) . . ?
C27 C26 C25 130.7(6) . . ?
C28 C27 C26 115.7(7) . . ?
C28 C27 H27 122.1 . . ?
C26 C27 H27 122.1 . . ?
C27 C28 C29 122.4(8) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C30 123.2(7) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C29 C30 C31 115.4(7) . . ?
C29 C30 H30 122.3 . . ?
C31 C30 H30 122.3 . . ?
C26 C31 C30 121.0(6) . . ?
C26 C31 C32 107.1(5) . . ?
C30 C31 C32 131.9(7) . . ?
N8 C32 N7 126.6(6) . . ?
N8 C32 C31 123.5(6) . . ?
N7 C32 C31 109.8(5) . . ?
N4 C16 N3 128.1(5) . . ?
N4 C16 C15 121.8(5) . . ?
N3 C16 C15 110.1(5) . . ?
C14 C15 C10 122.0(5) . . ?
C14 C15 C16 132.0(6) . . ?
C10 C15 C16 106.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 C1 N1 C8 -178.2(5) . . . . ?
C2 C1 N1 C8 0.6(6) . . . . ?
N8 C1 N1 Zr1 32.2(7) . . . . ?
C2 C1 N1 Zr1 -149.0(4) . . . . ?
C4 C3 C2 C7 2.5(9) . . . . ?
C4 C3 C2 C1 -177.9(6) . . . . ?
N8 C1 C2 C7 178.6(5) . . . . ?
N1 C1 C2 C7 -0.2(6) . . . . ?
N8 C1 C2 C3 -1.0(10) . . . . ?
N1 C1 C2 C3 -179.8(6) . . . . ?
C2 C3 C4 C5 -2.8(10) . . . . ?
C7 C6 C5 C4 2.1(10) . . . . ?
C3 C4 C5 C6 0.5(11) . . . . ?
N1 C1 N8 C32 3.9(9) . . . . ?
C2 C1 N8 C32 -174.7(5) . . . . ?
C9 N2 C8 N1 -3.2(9) . . . . ?
C9 N2 C8 C7 176.9(5) . . . . ?
C1 N1 C8 N2 179.3(5) . . . . ?
Zr1 N1 C8 N2 -31.7(7) . . . . ?
C1 N1 C8 C7 -0.8(6) . . . . ?
Zr1 N1 C8 C7 148.2(4) . . . . ?
C3 C2 C7 C6 0.0(9) . . . . ?
C1 C2 C7 C6 -179.7(5) . . . . ?
C3 C2 C7 C8 179.4(5) . . . . ?
C1 C2 C7 C8 -0.3(7) . . . . ?
C5 C6 C7 C2 -2.3(9) . . . . ?
C5 C6 C7 C8 178.4(6) . . . . ?
N2 C8 C7 C2 -179.4(5) . . . . ?
N1 C8 C7 C2 0.7(6) . . . . ?
N2 C8 C7 C6 -0.1(10) . . . . ?
N1 C8 C7 C6 180.0(6) . . . . ?
C8 N2 C9 N3 6.8(9) . . . . ?
C8 N2 C9 C10 -168.8(5) . . . . ?
C16 N3 C9 N2 -172.9(5) . . . . ?
Zr1 N3 C9 N2 25.7(7) . . . . ?
C16 N3 C9 C10 3.2(6) . . . . ?
Zr1 N3 C9 C10 -158.2(4) . . . . ?
N2 C9 C10 C15 173.3(5) . . . . ?
N3 C9 C10 C15 -2.9(6) . . . . ?
N2 C9 C10 C11 -4.1(10) . . . . ?
N3 C9 C10 C11 179.7(6) . . . . ?
C15 C10 C11 C12 0.7(10) . . . . ?
C9 C10 C11 C12 177.8(7) . . . . ?
C14 C13 C12 C11 -0.6(13) . . . . ?
C10 C11 C12 C13 -0.8(12) . . . . ?
C12 C13 C14 C15 2.0(11) . . . . ?
C16 N4 C17 N5 3.9(8) . . . . ?
C16 N4 C17 C18 -170.4(5) . . . . ?
C24 N5 C17 N4 -170.8(5) . . . . ?
Zr1 N5 C17 N4 26.1(7) . . . . ?
C24 N5 C17 C18 4.0(5) . . . . ?
Zr1 N5 C17 C18 -159.1(3) . . . . ?
N4 C17 C18 C19 -9.1(9) . . . . ?
N5 C17 C18 C19 175.7(6) . . . . ?
N4 C17 C18 C23 171.7(5) . . . . ?
N5 C17 C18 C23 -3.5(6) . . . . ?
C23 C18 C19 C20 -0.5(9) . . . . ?
C17 C18 C19 C20 -179.6(6) . . . . ?
C18 C19 C20 C21 -1.1(9) . . . . ?
C19 C20 C21 C22 2.0(10) . . . . ?
C20 C21 C22 C23 -1.2(9) . . . . ?
C19 C18 C23 C22 1.2(8) . . . . ?
C17 C18 C23 C22 -179.4(5) . . . . ?
C19 C18 C23 C24 -177.8(5) . . . . ?
C17 C18 C23 C24 1.5(6) . . . . ?
C21 C22 C23 C18 -0.4(8) . . . . ?
C21 C22 C23 C24 178.4(6) . . . . ?
C25 N6 C24 N5 -3.0(8) . . . . ?
C25 N6 C24 C23 172.2(5) . . . . ?
C17 N5 C24 N6 172.6(5) . . . . ?
Zr1 N5 C24 N6 -24.6(7) . . . . ?
C17 N5 C24 C23 -3.1(5) . . . . ?
Zr1 N5 C24 C23 159.7(3) . . . . ?
C18 C23 C24 N6 -175.0(5) . . . . ?
C22 C23 C24 N6 6.1(9) . . . . ?
C18 C23 C24 N5 0.9(6) . . . . ?
C22 C23 C24 N5 -178.0(5) . . . . ?
C24 N6 C25 N7 2.4(8) . . . . ?
C24 N6 C25 C26 -174.9(5) . . . . ?
C32 N7 C25 N6 -174.3(5) . . . . ?
Zr1 N7 C25 N6 26.1(7) . . . . ?
C32 N7 C25 C26 3.3(6) . . . . ?
Zr1 N7 C25 C26 -156.3(3) . . . . ?
N6 C25 C26 C31 176.5(5) . . . . ?
N7 C25 C26 C31 -1.3(6) . . . . ?
N6 C25 C26 C27 -1.9(9) . . . . ?
N7 C25 C26 C27 -179.6(6) . . . . ?
C31 C26 C27 C28 1.0(9) . . . . ?
C25 C26 C27 C28 179.1(6) . . . . ?
C26 C27 C28 C29 0.2(11) . . . . ?
C27 C28 C29 C30 -1.7(13) . . . . ?
C28 C29 C30 C31 1.9(11) . . . . ?
C27 C26 C31 C30 -0.7(9) . . . . ?
C25 C26 C31 C30 -179.3(5) . . . . ?
C27 C26 C31 C32 177.4(5) . . . . ?
C25 C26 C31 C32 -1.2(6) . . . . ?
C29 C30 C31 C26 -0.7(9) . . . . ?
C29 C30 C31 C32 -178.2(6) . . . . ?
C1 N8 C32 N7 -6.9(9) . . . . ?
C1 N8 C32 C31 168.6(5) . . . . ?
C25 N7 C32 N8 172.0(5) . . . . ?
Zr1 N7 C32 N8 -27.9(7) . . . . ?
C25 N7 C32 C31 -4.0(6) . . . . ?
Zr1 N7 C32 C31 156.1(4) . . . . ?
C26 C31 C32 N8 -172.9(5) . . . . ?
C30 C31 C32 N8 4.9(10) . . . . ?
C26 C31 C32 N7 3.3(6) . . . . ?
C30 C31 C32 N7 -178.9(6) . . . . ?
C17 N4 C16 N3 -4.7(8) . . . . ?
C17 N4 C16 C15 170.7(5) . . . . ?
C9 N3 C16 N4 173.5(5) . . . . ?
Zr1 N3 C16 N4 -25.0(7) . . . . ?
C9 N3 C16 C15 -2.3(6) . . . . ?
Zr1 N3 C16 C15 159.1(3) . . . . ?
C13 C14 C15 C10 -2.1(9) . . . . ?
C13 C14 C15 C16 179.9(6) . . . . ?
C11 C10 C15 C14 0.8(9) . . . . ?
C9 C10 C15 C14 -177.0(5) . . . . ?
C11 C10 C15 C16 179.2(5) . . . . ?
C9 C10 C15 C16 1.4(6) . . . . ?
N4 C16 C15 C14 2.6(9) . . . . ?
N3 C16 C15 C14 178.8(6) . . . . ?
N4 C16 C15 C10 -175.6(5) . . . . ?
N3 C16 C15 C10 0.5(6) . . . . ?

_refine_diff_density_rms         0.088

_shelxl_version_number           2014-3

_chemical_name_systematic        PcZrCl2
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PcZr(LiCl)1.5(DME)3
_database_code_depnum_ccdc_archive 'CCDC 1060688'
_audit_update_record             
;
2015-04-20 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
#===============================================================================
# 5. CHEMICAL DATA

_chemical_formula_sum            'C88 H77 Cl3 Li3 N16 O12 Zr2'
_chemical_formula_moiety         'C88 H77 Cl3 Li3 N16 O12 Zr2'
_chemical_formula_weight         1860.26
#=============================================================
# 6. CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
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'

#------------------------------------------------
_cell_length_a                   13.5859(4)
_cell_length_b                   24.4074(7)
_cell_length_c                   32.2986(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.1560(18)
_cell_angle_gamma                90
_cell_volume                     10710.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9634
_cell_measurement_theta_min      3.253
_cell_measurement_theta_max      72.50

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.241
_exptl_crystal_size_min          0.084

_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      ?
# Non-dispersive F(000): 
_exptl_crystal_F_000             3812
_exptl_absorpt_coefficient_mu    2.753
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_absorpt_correction_T_min  0.4084
_exptl_absorpt_correction_T_max  0.7070

#=============================================================================
# 7. EXPERIMENTAL DATA

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_ambient_temperature      150(2)
_diffrn_reflns_number            207765
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38

#==========================================================================
# 8. REFINEMENT DATA


# The values actually used during refinement 
# The I/u(I) cutoff below was used for refinement as 
# well as the _gt R-factors: 
_reflns_number_total             18907
_reflns_number_gt                16484
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0923P)²]
 where P=(Fo²+2Fc²)/3
;

_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .



_refine_ls_number_reflns         18907
_refine_ls_number_parameters     1389
_refine_ls_number_restraints     1578
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0757
_refine_ls_wR_factor_ref         0.2417
_refine_ls_wR_factor_gt          0.2312
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000







_refine_diff_density_max         1.227
_refine_diff_density_min         -1.141

#========================================================== 
# 9. General computing 

_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'


#===================================================================
# 10.  ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================
# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

# Replace trailing . with the number of unfound
# hydrogen atoms attaced to relavent atom
# TODO check _oxford_atom_site_special_shape
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.44066(3) 0.27363(2) 0.51378(2) 0.03878(15) Uani 1 1 d . U . . .
O1 O 0.2002(16) 0.4337(10) 0.3900(6) 0.164(6) Uani 0.5 1 d D U P . .
N1 N 0.5537(3) 0.24246(18) 0.47134(13) 0.0386(9) Uani 1 1 d . U . . .
C1 C 0.226(2) 0.3996(13) 0.3577(8) 0.169(10) Uani 0.5 1 d D U P B .
H1A H 0.1673 0.3811 0.3471 0.253 Uiso 0.5 1 calc R U P . .
H1B H 0.2734 0.3722 0.3676 0.253 Uiso 0.5 1 calc R U P . .
H1C H 0.2562 0.4214 0.3356 0.253 Uiso 0.5 1 calc R U P . .
C5 C 0.306(5) 0.518(3) 0.4600(12) 0.31(3) Uani 0.5 1 d D U P A 1
C6 C 0.196(3) 0.5776(16) 0.4922(9) 0.228(15) Uani 0.5 1 d D U P A 1
Li1 Li 0.195(8) 0.510(3) 0.479(3) 0.125(12) Uani 0.25 1 d . U P A 2
Cl2 Cl 0.070(3) 0.4706(12) 0.4972(11) 0.126(8) Uani 0.125 1 d . U P A 2
Zr2 Zr 0.64033(3) 0.46878(2) 0.32585(2) 0.02906(14) Uani 1 1 d . U . . .
O2 O 0.222(2) 0.5855(14) 0.3839(10) 0.219(10) Uani 0.5 1 d D U P . .
N2 N 0.6904(4) 0.2262(2) 0.51982(15) 0.0528(12) Uani 1 1 d . U . . .
C2 C 0.159(3) 0.4803(13) 0.3678(12) 0.227(12) Uani 0.5 1 d D U P B 1
H2A H 0.0865 0.4769 0.3656 0.273 Uiso 0.5 1 calc R U P B 1
H2B H 0.1869 0.4827 0.3396 0.273 Uiso 0.5 1 calc R U P B 1
C3 C 0.187(4) 0.5303(15) 0.3933(13) 0.215(13) Uani 0.5 1 d D U P B 1
H3A H 0.1279 0.5370 0.4104 0.258 Uiso 0.5 1 calc R U P B 1
H3B H 0.2372 0.5160 0.4128 0.258 Uiso 0.5 1 calc R U P B 1
Li2 Li 0.041(7) 0.458(6) 0.357(3) 0.20(5) Uani 0.25 1 d D U P A 2
Cl1 Cl 0.051(2) 0.5037(13) 0.4124(9) 0.139(7) Uani 0.125 1 d D U P A 2
O3 O 0.2691(19) 0.5335(10) 0.4979(8) 0.184(8) Uani 0.5 1 d D U P . .
N3 N 0.5320(3) 0.22540(18) 0.55456(13) 0.0393(9) Uani 1 1 d . U . . .
C44 C 0.2832(9) 0.3682(5) 0.4723(3) 0.108(4) Uani 1 1 d . U . C 1
H44A H 0.3378 0.3931 0.4662 0.162 Uiso 1 1 calc R U . C 1
H44B H 0.2227 0.3894 0.4761 0.162 Uiso 1 1 calc R U . C 1
H44C H 0.2746 0.3425 0.4493 0.162 Uiso 1 1 calc R U . C 1
C47 C 0.4958(6) 0.3460(3) 0.5976(2) 0.075(2) Uani 1 1 d . U . D 1
H47A H 0.4874 0.3399 0.6274 0.112 Uiso 1 1 calc R U . D 1
H47B H 0.4930 0.3854 0.5917 0.112 Uiso 1 1 calc R U . D 1
H47C H 0.5597 0.3315 0.5889 0.112 Uiso 1 1 calc R U . D 1
Li3 Li 0.4177(8) 0.3700(4) 0.4886(3) 0.0322(18) Uani 0.8 1 d . U P C 2
Li6 Li 0.599(4) 0.3267(19) 0.5349(12) 0.042(4) Uani 0.2 1 d . U P C 2
Cl3 Cl 0.52142(16) 0.36199(7) 0.49692(5) 0.0707(5) Uani 1 1 d . U . C 2
O4 O 0.044(2) 0.6522(13) 0.4753(11) 0.266(13) Uani 0.5 1 d D U P A .
N4 N 0.4185(3) 0.20384(17) 0.61021(13) 0.0401(9) Uani 1 1 d . U . . .
C4 C 0.189(3) 0.6083(18) 0.4202(11) 0.208(14) Uani 0.5 1 d D U P B .
H4A H 0.1555 0.5803 0.4366 0.311 Uiso 0.5 1 calc R U P . .
H4B H 0.1432 0.6381 0.4138 0.311 Uiso 0.5 1 calc R U P . .
H4C H 0.2451 0.6228 0.4359 0.311 Uiso 0.5 1 calc R U P . .
C80 C 0.4493(6) 0.4888(3) 0.3907(2) 0.0697(19) Uani 1 1 d . U . E 1
H80A H 0.4774 0.4898 0.4187 0.105 Uiso 1 1 calc R U . E 1
H80B H 0.3797 0.4785 0.3923 0.105 Uiso 1 1 calc R U . E 1
H80C H 0.4551 0.5251 0.3780 0.105 Uiso 1 1 calc R U . E 1
C83 C 0.7689(6) 0.3823(3) 0.3837(2) 0.0691(18) Uani 1 1 d . U . F 1
H83A H 0.7700 0.3470 0.3981 0.104 Uiso 1 1 calc R U . F 1
H83B H 0.7892 0.4114 0.4028 0.104 Uiso 1 1 calc R U . F 1
H83C H 0.8143 0.3811 0.3602 0.104 Uiso 1 1 calc R U . F 1
Li4 Li 0.5706(10) 0.5122(5) 0.3909(3) 0.047(2) Uani 0.8 1 d . U P E 2
Li7 Li 0.778(4) 0.4621(18) 0.3739(13) 0.042(4) Uani 0.2 1 d . U P E 2
Cl4 Cl 0.68655(12) 0.51364(6) 0.39309(4) 0.0530(3) Uani 1 1 d . U . E 2
O5 O 0.3053(4) 0.3375(2) 0.51047(16) 0.0759(13) Uani 1 1 d . U . . .
N5 N 0.3292(3) 0.22372(19) 0.54545(14) 0.0427(10) Uani 1 1 d . U . . .
C93 C 0.551(2) 0.6064(6) 0.0523(5) 0.238(8) Uani 1 1 d . U . G 1
Li5 Li 0.519(5) 0.5275(12) 0.1212(10) 0.157(5) Uani 0.5 1 d . U P G 2
Cl5 Cl 0.6566(14) 0.5712(5) 0.0885(4) 0.264(5) Uani 0.5 1 d . U P G 2
Cl6 Cl 0.067(3) 0.4926(13) 0.5089(12) 0.145(9) Uani 0.125 1 d . U P . .
O6 O 0.4207(3) 0.31923(15) 0.57592(11) 0.0484(9) Uani 1 1 d . U . . .
N6 N 0.1934(4) 0.2301(4) 0.49540(18) 0.081(2) Uani 1 1 d . U . . .
Cl7 Cl -0.039(3) 0.5134(15) 0.3941(12) 0.169(10) Uani 0.125 1 d D U P . .
O7 O 0.5010(3) 0.44969(17) 0.36642(12) 0.0501(9) Uani 1 1 d . U . . .
N7 N 0.3514(4) 0.2475(2) 0.46223(14) 0.0498(11) Uani 1 1 d . U . . .
C7 C 0.135(3) 0.6306(15) 0.4936(12) 0.210(14) Uani 0.5 1 d D U P . .
O8 O 0.6678(3) 0.39355(16) 0.36847(12) 0.0510(9) Uani 1 1 d . U . . .
N8 N 0.4659(4) 0.2535(2) 0.40468(15) 0.0540(12) Uani 1 1 d . U . . .
C8 C -0.035(2) 0.644(3) 0.4485(12) 0.28(3) Uani 0.5 1 d D U P . .
O9 O 0.5100(10) 0.5861(3) 0.1683(3) 0.157(4) Uani 1 1 d . U . . .
N9 N 0.7573(3) 0.42462(17) 0.29360(13) 0.0338(8) Uani 1 1 d . U . . .
O10 O 0.6296(11) 0.4973(4) 0.1655(2) 0.175(4) Uani 1 1 d . U . . .
N10 N 0.6732(3) 0.33685(17) 0.28010(12) 0.0346(8) Uani 1 1 d . U . . .
O11 O 0.4047(11) 0.4862(4) 0.1375(3) 0.184(4) Uani 1 1 d . U . . .
N11 N 0.5554(3) 0.41112(16) 0.28846(12) 0.0320(8) Uani 1 1 d . U . . .
O12 O 0.5432(13) 0.4572(4) 0.0851(3) 0.198(5) Uani 1 1 d . U . . .
N12 N 0.3980(3) 0.45734(18) 0.28046(14) 0.0382(9) Uani 1 1 d . U . . .
C12 C 0.5473(4) 0.2466(2) 0.42797(15) 0.0405(11) Uani 1 1 d . U . . .
O13 O 0.4626(16) 0.5705(4) 0.0714(4) 0.222(5) Uani 1 1 d . U . . .
N13 N 0.5290(3) 0.52318(16) 0.29949(12) 0.0320(8) Uani 1 1 d . U . . .
C13 C 0.6417(4) 0.2410(2) 0.41087(17) 0.0455(12) Uani 1 1 d . U . . .
O14 O 0.901(3) 0.4993(13) 0.1630(8) 0.184(17) Uani 0.25 1 d D U P . .
N14 N 0.6146(3) 0.61126(16) 0.30969(12) 0.0337(8) Uani 1 1 d . U . . .
C14 C 0.6769(5) 0.2431(3) 0.36969(19) 0.0584(15) Uani 1 1 d . U . . .
H14 H 0.6330 0.2492 0.3472 0.070 Uiso 1 1 calc R U . . .
O15 O 0.989(4) 0.6104(14) 0.1953(13) 0.24(2) Uani 0.25 1 d D U P . .
N15 N 0.7299(3) 0.53626(17) 0.30332(13) 0.0359(9) Uani 1 1 d . U . . .
C15 C 0.7737(6) 0.2363(4) 0.3632(2) 0.081(2) Uani 1 1 d . U . . .
H15 H 0.7986 0.2383 0.3358 0.097 Uiso 1 1 calc R U . . .
O16 O 0.888(4) -0.028(2) 0.4599(11) 0.25(2) Uani 0.25 1 d D U P . .
N16 N 0.8914(3) 0.49322(19) 0.29659(16) 0.0471(11) Uani 1 1 d . U . . .
C16 C 0.8408(6) 0.2258(5) 0.3972(3) 0.100(4) Uani 1 1 d . U . . .
H16 H 0.9086 0.2198 0.3917 0.120 Uiso 1 1 calc R U . . .
O17 O 0.855(3) 0.0966(19) 0.5147(13) 0.209(17) Uani 0.25 1 d D U P . .
C17 C 0.8081(6) 0.2246(4) 0.4370(2) 0.078(2) Uani 1 1 d . U . . .
H17 H 0.8526 0.2182 0.4592 0.094 Uiso 1 1 calc R U . . .
C18 C 0.7072(5) 0.2330(3) 0.44464(18) 0.0513(14) Uani 1 1 d . U . . .
C19 C 0.6509(4) 0.2340(2) 0.48079(17) 0.0449(12) Uani 1 1 d . U . . .
C20 C 0.6352(4) 0.2223(3) 0.55225(17) 0.0465(12) Uani 1 1 d . U . . .
C21 C 0.6746(5) 0.2118(3) 0.59392(18) 0.0521(14) Uani 1 1 d . U . . .
C22 C 0.7701(5) 0.2086(4) 0.6088(2) 0.0668(18) Uani 1 1 d . U . . .
H22 H 0.8246 0.2125 0.5907 0.080 Uiso 1 1 calc R U . . .
C23 C 0.7842(5) 0.1993(3) 0.6512(2) 0.0633(17) Uani 1 1 d . U . . .
H23 H 0.8491 0.1973 0.6622 0.076 Uiso 1 1 calc R U . . .
C24 C 0.7040(5) 0.1930(3) 0.67731(19) 0.0546(14) Uani 1 1 d . U . . .
H24 H 0.7150 0.1871 0.7060 0.066 Uiso 1 1 calc R U . . .
C25 C 0.6078(5) 0.1952(2) 0.66236(17) 0.0490(13) Uani 1 1 d . U . . .
H25 H 0.5532 0.1902 0.6803 0.059 Uiso 1 1 calc R U . . .
C26 C 0.5946(4) 0.2050(2) 0.62044(16) 0.0445(12) Uani 1 1 d . U . . .
C27 C 0.5054(4) 0.2114(2) 0.59563(15) 0.0389(10) Uani 1 1 d . U . . .
C28 C 0.3352(4) 0.2068(2) 0.58664(16) 0.0399(10) Uani 1 1 d . U . . .
C29 C 0.2413(4) 0.1918(2) 0.60048(17) 0.0453(12) Uani 1 1 d . U . . .
C30 C 0.2074(5) 0.1706(3) 0.63882(18) 0.0507(13) Uani 1 1 d . U . . .
H30 H 0.2514 0.1648 0.6613 0.061 Uiso 1 1 calc R U . . .
C31 C 0.1105(5) 0.1591(3) 0.6424(2) 0.0622(16) Uani 1 1 d . U . . .
H31 H 0.0867 0.1445 0.6677 0.075 Uiso 1 1 calc R U . . .
C32 C 0.0428(5) 0.1680(4) 0.6091(2) 0.074(2) Uani 1 1 d . U . . .
H32 H -0.0248 0.1595 0.6128 0.089 Uiso 1 1 calc R U . . .
C33 C 0.0738(5) 0.1888(4) 0.5721(2) 0.075(2) Uani 1 1 d . U . . .
H33 H 0.0284 0.1954 0.5503 0.090 Uiso 1 1 calc R U . . .
C34 C 0.1748(5) 0.2001(3) 0.56704(19) 0.0558(15) Uani 1 1 d . U . . .
C35 C 0.2311(5) 0.2196(3) 0.53345(19) 0.0552(15) Uani 1 1 d . U . . .
C36 C 0.2498(5) 0.2406(4) 0.4635(2) 0.080(2) Uani 1 1 d . U . . .
C37 C 0.2124(9) 0.2355(9) 0.4187(4) 0.079(5) Uani 0.648(19) 1 d . U P H 1
C38 C 0.1199(10) 0.2291(13) 0.4037(4) 0.124(10) Uani 0.648(19) 1 d . U P H 1
H38 H 0.0658 0.2236 0.4218 0.149 Uiso 0.648(19) 1 calc R U P H 1
C39 C 0.1065(12) 0.2309(15) 0.3608(4) 0.162(14) Uani 0.648(19) 1 d . U P H 1
H39 H 0.0428 0.2256 0.3492 0.194 Uiso 0.648(19) 1 calc R U P H 1
C40 C 0.1868(11) 0.2405(13) 0.3349(4) 0.137(11) Uani 0.648(19) 1 d . U P H 1
H40 H 0.1768 0.2430 0.3058 0.164 Uiso 0.648(19) 1 calc R U P H 1
C41 C 0.2799(9) 0.2465(9) 0.3508(3) 0.084(6) Uani 0.648(19) 1 d . U P H 1
H41 H 0.3348 0.2519 0.3331 0.101 Uiso 0.648(19) 1 calc R U P H 1
C42 C 0.2918(8) 0.2444(7) 0.3935(3) 0.058(3) Uani 0.648(19) 1 d . U P H 1
C107 C 0.2862(16) 0.2778(13) 0.4000(6) 0.062(6) Uani 0.352(19) 1 d . U P H 2
C106 C 0.2729(17) 0.2930(15) 0.3583(7) 0.077(8) Uani 0.352(19) 1 d . U P H 2
H106 H 0.3272 0.2956 0.3399 0.092 Uiso 0.352(19) 1 calc R U P H 2
C105 C 0.1788(19) 0.304(2) 0.3451(9) 0.114(15) Uani 0.352(19) 1 d . U P H 2
H105 H 0.1673 0.3151 0.3173 0.137 Uiso 0.352(19) 1 calc R U P H 2
C104 C 0.098(2) 0.298(2) 0.3733(9) 0.115(15) Uani 0.352(19) 1 d . U P H 2
H104 H 0.0337 0.3075 0.3635 0.138 Uiso 0.352(19) 1 calc R U P H 2
C103 C 0.1074(19) 0.2804(19) 0.4139(9) 0.101(12) Uani 0.352(19) 1 d . U P H 2
H103 H 0.0524 0.2743 0.4314 0.121 Uiso 0.352(19) 1 calc R U P H 2
C102 C 0.2096(17) 0.2718(15) 0.4276(7) 0.073(7) Uani 0.352(19) 1 d . U P H 2
C43 C 0.3795(5) 0.2519(3) 0.41990(19) 0.0613(17) Uani 1 1 d . U . . .
C45 C 0.2947(7) 0.3746(4) 0.5445(2) 0.082(2) Uani 1 1 d . U . . .
H45A H 0.2259 0.3878 0.5466 0.099 Uiso 1 1 calc R U . C 2
H45B H 0.3387 0.4066 0.5412 0.099 Uiso 1 1 calc R U . C 2
C46 C 0.3226(5) 0.3421(3) 0.5826(2) 0.0626(16) Uani 1 1 d . U . . .
H46A H 0.3229 0.3662 0.6072 0.075 Uiso 1 1 calc R U . . .
H46B H 0.2745 0.3123 0.5872 0.075 Uiso 1 1 calc R U . . .
C48 C 0.8552(4) 0.4408(2) 0.29069(17) 0.0393(11) Uani 1 1 d . U . . .
C49 C 0.9141(4) 0.3959(2) 0.27964(18) 0.0446(12) Uani 1 1 d . U . . .
C50 C 1.0152(4) 0.3895(3) 0.2710(2) 0.0627(17) Uani 1 1 d . U . . .
H50 H 1.0590 0.4197 0.2732 0.075 Uiso 1 1 calc R U . . .
C51 C 1.0485(5) 0.3393(3) 0.2594(3) 0.076(2) Uani 1 1 d . U . . .
H51 H 1.1162 0.3350 0.2529 0.091 Uiso 1 1 calc R U . . .
C52 C 0.9851(5) 0.2931(3) 0.2568(3) 0.0656(18) Uani 1 1 d . U . . .
H52 H 1.0115 0.2582 0.2500 0.079 Uiso 1 1 calc R U . . .
C53 C 0.8873(4) 0.2983(2) 0.26391(18) 0.0461(12) Uani 1 1 d . U . . .
H53 H 0.8443 0.2679 0.2611 0.055 Uiso 1 1 calc R U . . .
C54 C 0.8508(4) 0.3503(2) 0.27560(16) 0.0391(11) Uani 1 1 d . U . . .
C55 C 0.7544(4) 0.3691(2) 0.28392(15) 0.0345(10) Uani 1 1 d . U . . .
C56 C 0.5844(4) 0.3565(2) 0.28074(14) 0.0325(9) Uani 1 1 d . U . . .
C57 C 0.4980(4) 0.3243(2) 0.26983(14) 0.0340(10) Uani 1 1 d . U . . .
C58 C 0.4876(4) 0.2692(2) 0.25962(16) 0.0378(11) Uani 1 1 d . U . . .
H58 H 0.5418 0.2447 0.2612 0.045 Uiso 1 1 calc R U . . .
C59 C 0.3952(4) 0.2514(2) 0.24695(16) 0.0409(11) Uani 1 1 d . U . . .
H59 H 0.3859 0.2140 0.2397 0.049 Uiso 1 1 calc R U . . .
C60 C 0.3163(4) 0.2872(2) 0.24473(17) 0.0433(11) Uani 1 1 d . U . . .
H60 H 0.2540 0.2740 0.2358 0.052 Uiso 1 1 calc R U . . .
C61 C 0.3263(4) 0.3424(2) 0.25526(16) 0.0402(11) Uani 1 1 d . U . . .
H61 H 0.2720 0.3668 0.2537 0.048 Uiso 1 1 calc R U . . .
C62 C 0.4186(4) 0.3602(2) 0.26809(15) 0.0357(10) Uani 1 1 d . U . . .
C63 C 0.4542(3) 0.4146(2) 0.27980(15) 0.0334(9) Uani 1 1 d . U . . .
C64 C 0.4332(4) 0.5091(2) 0.28848(16) 0.0359(10) Uani 1 1 d . U . . .
C65 C 0.3752(4) 0.5564(2) 0.28586(18) 0.0422(11) Uani 1 1 d . U . . .
C66 C 0.2759(4) 0.5658(3) 0.2748(2) 0.0599(17) Uani 1 1 d . U . . .
H66 H 0.2333 0.5360 0.2687 0.072 Uiso 1 1 calc R U . . .
C67 C 0.2424(5) 0.6183(3) 0.2732(3) 0.072(2) Uani 1 1 d . U . . .
H67 H 0.1765 0.6250 0.2648 0.086 Uiso 1 1 calc R U . . .
C68 C 0.3042(5) 0.6634(3) 0.2838(3) 0.0632(18) Uani 1 1 d . U . . .
H68 H 0.2778 0.6994 0.2834 0.076 Uiso 1 1 calc R U . . .
C69 C 0.4007(4) 0.6559(2) 0.29468(19) 0.0476(13) Uani 1 1 d . U . . .
H69 H 0.4414 0.6862 0.3016 0.057 Uiso 1 1 calc R U . . .
C70 C 0.4381(4) 0.6018(2) 0.29531(16) 0.0382(10) Uani 1 1 d . U . . .
C71 C 0.5322(4) 0.5800(2) 0.30313(15) 0.0339(9) Uani 1 1 d . U . . .
C72 C 0.7015(4) 0.5910(2) 0.30888(15) 0.0349(10) Uani 1 1 d . U . . .
C73 C 0.7906(4) 0.6247(2) 0.31254(17) 0.0417(11) Uani 1 1 d . U . . .
C74 C 0.8035(4) 0.6808(2) 0.32025(19) 0.0494(13) Uani 1 1 d . U . . .
H74 H 0.7488 0.7045 0.3241 0.059 Uiso 1 1 calc R U . . .
C75 C 0.8993(5) 0.7004(3) 0.3220(3) 0.0648(18) Uani 1 1 d . U . . .
H75 H 0.9105 0.7380 0.3279 0.078 Uiso 1 1 calc R U . . .
C76 C 0.9794(5) 0.6658(3) 0.3152(3) 0.081(2) Uani 1 1 d . U . . .
H76 H 1.0440 0.6806 0.3155 0.097 Uiso 1 1 calc R U . . .
C77 C 0.9669(5) 0.6106(3) 0.3079(3) 0.070(2) Uani 1 1 d . U . . .
H77 H 1.0218 0.5872 0.3035 0.084 Uiso 1 1 calc R U . . .
C78 C 0.8716(4) 0.5905(2) 0.3070(2) 0.0504(13) Uani 1 1 d . U . . .
C79 C 0.8333(4) 0.5348(2) 0.30147(18) 0.0427(12) Uani 1 1 d . U . . .
C81 C 0.5047(5) 0.3929(3) 0.3836(2) 0.0629(16) Uani 1 1 d . U . . .
H81A H 0.4537 0.3882 0.4051 0.076 Uiso 1 1 calc R U . . .
H81B H 0.4924 0.3658 0.3613 0.076 Uiso 1 1 calc R U . . .
C82 C 0.6022(6) 0.3845(3) 0.4014(2) 0.0668(17) Uani 1 1 d . U . . .
H82A H 0.6145 0.4107 0.4242 0.080 Uiso 1 1 calc R U . . .
H82B H 0.6091 0.3467 0.4122 0.080 Uiso 1 1 calc R U . . .
C84 C 0.4678(15) 0.6378(5) 0.1701(5) 0.178(7) Uani 1 1 d . U . . .
H84A H 0.4087 0.6386 0.1526 0.268 Uiso 1 1 calc R U . . .
H84B H 0.5151 0.6651 0.1602 0.268 Uiso 1 1 calc R U . . .
H84C H 0.4497 0.6461 0.1988 0.268 Uiso 1 1 calc R U . . .
C85 C 0.5918(16) 0.5813(6) 0.1979(4) 0.177(6) Uani 1 1 d . U . . .
H85A H 0.5709 0.5968 0.2248 0.213 Uiso 1 1 calc R U . . .
H85B H 0.6478 0.6036 0.1877 0.213 Uiso 1 1 calc R U . . .
C86 C 0.6265(19) 0.5234(6) 0.2045(4) 0.210(8) Uani 1 1 d . U . . .
H86A H 0.6927 0.5233 0.2173 0.252 Uiso 1 1 calc R U . . .
H86B H 0.5807 0.5038 0.2231 0.252 Uiso 1 1 calc R U . . .
C87 C 0.643(2) 0.4404(7) 0.1715(6) 0.274(13) Uani 1 1 d . U . . .
H87A H 0.6683 0.4239 0.1461 0.411 Uiso 1 1 calc R U . . .
H87B H 0.5792 0.4235 0.1784 0.411 Uiso 1 1 calc R U . . .
H87C H 0.6892 0.4342 0.1942 0.411 Uiso 1 1 calc R U . . .
C88 C 0.3494(17) 0.4844(8) 0.1749(5) 0.212(8) Uani 1 1 d . U . . .
H88A H 0.2883 0.4639 0.1703 0.317 Uiso 1 1 calc R U . . .
H88B H 0.3335 0.5218 0.1837 0.317 Uiso 1 1 calc R U . . .
H88C H 0.3883 0.4663 0.1965 0.317 Uiso 1 1 calc R U . . .
C89 C 0.3960(19) 0.4313(6) 0.1217(5) 0.206(7) Uani 1 1 d . U . . .
H89A H 0.3261 0.4200 0.1201 0.248 Uiso 1 1 calc R U . . .
H89B H 0.4319 0.4051 0.1397 0.248 Uiso 1 1 calc R U . . .
C90 C 0.4441(19) 0.4336(7) 0.0767(5) 0.210(6) Uani 1 1 d . U . . .
H90A H 0.4492 0.3965 0.0644 0.252 Uiso 1 1 calc R U . . .
H90B H 0.4054 0.4574 0.0579 0.252 Uiso 1 1 calc R U . . .
C91 C 0.594(2) 0.4467(8) 0.0493(6) 0.248(9) Uani 1 1 d . U . . .
H91A H 0.5647 0.4676 0.0264 0.372 Uiso 1 1 calc R U . . .
H91B H 0.5906 0.4075 0.0430 0.372 Uiso 1 1 calc R U . . .
H91C H 0.6629 0.4576 0.0528 0.372 Uiso 1 1 calc R U . . .
C92 C 0.364(3) 0.5844(8) 0.0701(7) 0.242(8) Uani 1 1 d . U . . .
C94 C 0.891(4) 0.4442(14) 0.1715(13) 0.176(18) Uani 0.25 1 d D U P . .
C95 C 1.001(4) 0.5203(15) 0.1663(12) 0.202(19) Uani 0.25 1 d D U P . .
C96 C 1.008(4) 0.5533(17) 0.2059(10) 0.217(19) Uani 0.25 1 d D U P . .
C97 C 0.896(5) 0.621(3) 0.180(2) 0.24(3) Uani 0.25 1 d D U P . .
C98 C 0.800(5) -0.048(3) 0.445(3) 0.26(3) Uani 0.25 1 d D U P . .
C99 C 0.879(7) 0.0316(19) 0.4641(10) 0.29(3) Uani 0.25 1 d D U P . .
C100 C 0.851(4) 0.0372(19) 0.5094(10) 0.215(19) Uani 0.25 1 d D U P . .
C101 C 0.940(4) 0.113(2) 0.4892(19) 0.22(2) Uani 0.25 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N7 2.154(5) . ?
Zr1 N3 2.157(4) . ?
Zr1 N1 2.197(4) . ?
Zr1 N5 2.198(5) . ?
Zr1 O6 2.311(4) . ?
Zr1 O5 2.413(5) . ?
Zr1 Cl3 2.4808(17) . ?
Zr1 Li3 2.509(9) . ?
Zr1 Li6 2.60(5) . ?
O1 C1 1.381(10) . ?
O1 C2 1.456(10) . ?
O1 Li2 2.48(8) . ?
N1 C19 1.370(7) . ?
N1 C12 1.407(6) . ?
C5 O3 1.380(10) . ?
C6 O3 1.478(10) . ?
C6 C7 1.535(10) . ?
Li1 O3 1.32(9) . ?
Li1 Cl2 2.03(11) . ?
Li1 Cl6 2.03(12) . ?
Li1 Cl1 2.89(9) . ?
Cl2 Cl6 0.66(3) . ?
Cl2 Cl6 2.08(4) 3_566 ?
Cl2 Cl2 2.40(7) 3_566 ?
Zr2 N15 2.174(4) . ?
Zr2 N11 2.182(4) . ?
Zr2 N13 2.184(4) . ?
Zr2 N9 2.187(4) . ?
Zr2 O8 2.324(4) . ?
Zr2 O7 2.352(4) . ?
Zr2 Li7 2.43(5) . ?
Zr2 Cl4 2.5104(14) . ?
Zr2 Li4 2.538(11) . ?
O2 C4 1.376(10) . ?
O2 C3 1.462(10) . ?
N2 C20 1.294(8) . ?
N2 C19 1.382(7) . ?
C2 C3 1.521(10) . ?
Li2 Cl1 2.093(10) . ?
Li2 Cl7 2.097(10) . ?
Cl1 Cl7 1.38(4) . ?
N3 C20 1.406(7) . ?
N3 C27 1.418(6) . ?
N3 Li6 2.71(5) . ?
C44 O5 1.473(10) . ?
C47 O6 1.398(9) . ?
Li3 Cl3 1.447(11) . ?
Li3 O5 1.863(12) . ?
Li3 C45 2.467(13) . ?
Li3 Li6 3.06(5) . ?
Li6 Cl3 1.83(5) . ?
Li6 C20 2.65(5) . ?
O4 C8 1.389(10) . ?
O4 C7 1.468(10) . ?
N4 C27 1.286(7) . ?
N4 C28 1.364(7) . ?
C80 O7 1.423(8) . ?
C83 O8 1.483(8) . ?
Li4 Cl4 1.577(14) . ?
Li4 O7 1.960(13) . ?
Li4 Li7 3.12(5) . ?
Li7 Cl4 1.87(5) . ?
Li7 O8 2.25(5) . ?
Li7 Cl7 2.86(6) 1_655 ?
O5 C45 1.433(10) . ?
N5 C35 1.390(8) . ?
N5 C28 1.396(7) . ?
C93 O13 1.61(3) . ?
Li5 O11 1.93(6) . ?
Li5 O13 2.07(4) . ?
Li5 O9 2.09(4) . ?
Li5 O12 2.10(4) . ?
Li5 O10 2.20(6) . ?
Li5 Cl5 2.40(6) . ?
Cl6 Cl6 1.94(9) 3_566 ?
Cl6 Cl2 2.08(4) 3_566 ?
O6 C46 1.461(8) . ?
N6 C36 1.310(9) . ?
N6 C35 1.355(8) . ?
Cl7 Li7 2.86(6) 1_455 ?
O7 C81 1.494(8) . ?
N7 C36 1.392(9) . ?
N7 C43 1.424(7) . ?
O8 C82 1.406(8) . ?
N8 C43 1.275(8) . ?
N8 C12 1.347(8) . ?
O9 C84 1.387(15) . ?
O9 C85 1.468(19) . ?
N9 C48 1.391(6) . ?
N9 C55 1.391(6) . ?
O10 C86 1.410(15) . ?
O10 C87 1.415(17) . ?
N10 C56 1.299(6) . ?
N10 C55 1.360(6) . ?
O11 C88 1.426(19) . ?
O11 C89 1.438(15) . ?
N11 C63 1.405(6) . ?
N11 C56 1.411(6) . ?
O12 C91 1.37(2) . ?
O12 C90 1.49(3) . ?
N12 C63 1.293(6) . ?
N12 C64 1.374(7) . ?
C12 C13 1.404(8) . ?
O13 C92 1.39(3) . ?
N13 C64 1.391(6) . ?
N13 C71 1.392(6) . ?
C13 C14 1.415(8) . ?
C13 C18 1.419(9) . ?
O14 C94 1.380(10) . ?
O14 C95 1.457(10) . ?
N14 C72 1.280(6) . ?
N14 C71 1.371(6) . ?
C14 C15 1.343(10) . ?
O15 C97 1.382(10) . ?
O15 C96 1.456(10) . ?
N15 C72 1.402(6) . ?
N15 C79 1.407(7) . ?
C15 C16 1.448(12) . ?
O16 C98 1.377(10) . ?
O16 C99 1.458(10) . ?
N16 C79 1.296(7) . ?
N16 C48 1.383(7) . ?
C16 C17 1.360(10) . ?
O17 C100 1.459(10) . ?
O17 C101 1.466(10) . ?
C17 C18 1.409(10) . ?
C18 C19 1.398(8) . ?
C20 C21 1.470(8) . ?
C21 C22 1.384(9) . ?
C21 C26 1.396(8) . ?
C22 C23 1.403(9) . ?
C23 C24 1.388(10) . ?
C24 C25 1.393(9) . ?
C25 C26 1.386(8) . ?
C26 C27 1.460(8) . ?
C28 C29 1.401(8) . ?
C29 C30 1.420(8) . ?
C29 C34 1.421(9) . ?
C30 C31 1.352(9) . ?
C31 C32 1.429(11) . ?
C32 C33 1.366(10) . ?
C33 C34 1.410(9) . ?
C34 C35 1.412(8) . ?
C36 C102 1.49(2) . ?
C36 C37 1.539(14) . ?
C37 C38 1.353(18) . ?
C37 C42 1.371(16) . ?
C38 C39 1.398(18) . ?
C39 C40 1.40(2) . ?
C40 C41 1.373(18) . ?
C41 C42 1.387(14) . ?
C42 C43 1.475(12) . ?
C107 C102 1.38(3) . ?
C107 C106 1.41(3) . ?
C107 C43 1.55(2) . ?
C106 C105 1.37(3) . ?
C105 C104 1.44(4) . ?
C104 C103 1.39(3) . ?
C103 C102 1.47(3) . ?
C45 C46 1.509(10) . ?
C48 C49 1.405(7) . ?
C49 C50 1.410(8) . ?
C49 C54 1.411(8) . ?
C50 C51 1.359(10) . ?
C51 C52 1.423(10) . ?
C52 C53 1.355(8) . ?
C53 C54 1.414(7) . ?
C54 C55 1.414(7) . ?
C56 C57 1.455(7) . ?
C57 C62 1.391(7) . ?
C57 C58 1.392(7) . ?
C58 C59 1.390(7) . ?
C59 C60 1.386(8) . ?
C60 C61 1.394(8) . ?
C61 C62 1.390(7) . ?
C62 C63 1.462(7) . ?
C64 C65 1.402(7) . ?
C65 C66 1.413(8) . ?
C65 C70 1.430(8) . ?
C66 C67 1.361(9) . ?
C67 C68 1.426(10) . ?
C68 C69 1.368(9) . ?
C69 C70 1.415(7) . ?
C70 C71 1.407(7) . ?
C72 C73 1.468(7) . ?
C73 C78 1.394(8) . ?
C73 C74 1.404(8) . ?
C74 C75 1.387(9) . ?
C75 C76 1.396(10) . ?
C76 C77 1.378(10) . ?
C77 C78 1.385(8) . ?
C78 C79 1.465(8) . ?
C81 C82 1.457(11) . ?
C85 C86 1.506(19) . ?
C89 C90 1.60(2) . ?
C95 C96 1.515(10) . ?
C99 C100 1.521(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Zr1 N3 129.18(19) . . ?
N7 Zr1 N1 78.92(18) . . ?
N3 Zr1 N1 77.87(16) . . ?
N7 Zr1 N5 78.95(18) . . ?
N3 Zr1 N5 79.01(17) . . ?
N1 Zr1 N5 125.59(17) . . ?
N7 Zr1 O6 138.33(18) . . ?
N3 Zr1 O6 78.54(15) . . ?
N1 Zr1 O6 142.39(16) . . ?
N5 Zr1 O6 77.31(16) . . ?
N7 Zr1 O5 74.3(2) . . ?
N3 Zr1 O5 144.78(17) . . ?
N1 Zr1 O5 136.89(17) . . ?
N5 Zr1 O5 81.51(19) . . ?
O6 Zr1 O5 68.68(16) . . ?
N7 Zr1 Cl3 109.66(14) . . ?
N3 Zr1 Cl3 110.76(13) . . ?
N1 Zr1 Cl3 81.59(12) . . ?
N5 Zr1 Cl3 152.82(13) . . ?
O6 Zr1 Cl3 79.92(11) . . ?
O5 Zr1 Cl3 76.50(15) . . ?
N7 Zr1 Li3 87.6(3) . . ?
N3 Zr1 Li3 141.3(3) . . ?
N1 Zr1 Li3 102.1(3) . . ?
N5 Zr1 Li3 125.8(3) . . ?
O6 Zr1 Li3 79.3(2) . . ?
O5 Zr1 Li3 44.4(3) . . ?
Cl3 Zr1 Li3 33.7(3) . . ?
N7 Zr1 Li6 144.5(8) . . ?
N3 Zr1 Li6 68.8(11) . . ?
N1 Zr1 Li6 75.9(9) . . ?
N5 Zr1 Li6 136.4(9) . . ?
O6 Zr1 Li6 68.4(8) . . ?
O5 Zr1 Li6 108.6(11) . . ?
Cl3 Zr1 Li6 42.1(10) . . ?
Li3 Zr1 Li6 73.7(11) . . ?
C1 O1 C2 101(2) . . ?
C1 O1 Li2 92.9(18) . . ?
C19 N1 C12 106.8(4) . . ?
C19 N1 Zr1 126.0(3) . . ?
C12 N1 Zr1 123.7(4) . . ?
O3 C6 C7 167(3) . . ?
O3 Li1 Cl2 135(7) . . ?
O3 Li1 Cl6 121(7) . . ?
Cl2 Li1 Cl6 18.6(14) . . ?
O3 Li1 Cl1 152(5) . . ?
Cl2 Li1 Cl1 69(3) . . ?
Cl6 Li1 Cl1 77(3) . . ?
Cl6 Cl2 Li1 81(6) . . ?
Cl6 Cl2 Cl6 69(6) . 3_566 ?
Li1 Cl2 Cl6 121(3) . 3_566 ?
Cl6 Cl2 Cl2 54(6) . 3_566 ?
Li1 Cl2 Cl2 114(3) . 3_566 ?
Cl6 Cl2 Cl2 14.8(10) 3_566 3_566 ?
N15 Zr2 N11 126.78(16) . . ?
N15 Zr2 N13 78.26(15) . . ?
N11 Zr2 N13 79.15(15) . . ?
N15 Zr2 N9 78.82(15) . . ?
N11 Zr2 N9 78.60(15) . . ?
N13 Zr2 N9 128.15(15) . . ?
N15 Zr2 O8 135.04(16) . . ?
N11 Zr2 O8 84.38(15) . . ?
N13 Zr2 O8 145.19(16) . . ?
N9 Zr2 O8 77.11(15) . . ?
N15 Zr2 O7 142.04(15) . . ?
N11 Zr2 O7 75.85(14) . . ?
N13 Zr2 O7 77.28(15) . . ?
N9 Zr2 O7 139.02(15) . . ?
O8 Zr2 O7 69.01(15) . . ?
N15 Zr2 Li7 80.5(11) . . ?
N11 Zr2 Li7 135.6(10) . . ?
N13 Zr2 Li7 145.1(10) . . ?
N9 Zr2 Li7 73.3(11) . . ?
O8 Zr2 Li7 56.4(11) . . ?
O7 Zr2 Li7 104.4(11) . . ?
N15 Zr2 Cl4 79.64(12) . . ?
N11 Zr2 Cl4 152.95(11) . . ?
N13 Zr2 Cl4 104.09(11) . . ?
N9 Zr2 Cl4 116.53(11) . . ?
O8 Zr2 Cl4 78.04(10) . . ?
O7 Zr2 Cl4 78.71(11) . . ?
Li7 Zr2 Cl4 44.5(11) . . ?
N15 Zr2 Li4 99.8(3) . . ?
N11 Zr2 Li4 122.0(3) . . ?
N13 Zr2 Li4 79.0(3) . . ?
N9 Zr2 Li4 150.8(3) . . ?
O8 Zr2 Li4 84.2(3) . . ?
O7 Zr2 Li4 47.1(3) . . ?
Li7 Zr2 Li4 77.7(11) . . ?
Cl4 Zr2 Li4 36.4(3) . . ?
C4 O2 C3 95(3) . . ?
C20 N2 C19 121.6(5) . . ?
O1 C2 C3 105(3) . . ?
O2 C3 C2 135(4) . . ?
Cl1 Li2 Cl7 38.5(12) . . ?
Cl1 Li2 O1 73(2) . . ?
Cl7 Li2 O1 112(2) . . ?
Cl7 Cl1 Li2 70.9(8) . . ?
Cl7 Cl1 Li1 155(3) . . ?
Li2 Cl1 Li1 134(3) . . ?
C5 O3 C6 110(3) . . ?
C20 N3 C27 107.1(4) . . ?
C20 N3 Zr1 124.7(4) . . ?
C27 N3 Zr1 123.7(3) . . ?
C20 N3 Li6 72.6(11) . . ?
C27 N3 Li6 121.7(8) . . ?
Zr1 N3 Li6 63.4(11) . . ?
Cl3 Li3 O5 132.1(6) . . ?
Cl3 Li3 C45 122.1(5) . . ?
O5 Li3 C45 35.3(3) . . ?
Cl3 Li3 Zr1 72.1(4) . . ?
O5 Li3 Zr1 65.1(3) . . ?
C45 Li3 Zr1 83.6(3) . . ?
Cl3 Li3 Li6 23.4(8) . . ?
O5 Li3 Li6 109.0(9) . . ?
C45 Li3 Li6 101.7(8) . . ?
Zr1 Li3 Li6 54.5(9) . . ?
Cl3 Li6 Zr1 65.5(15) . . ?
Cl3 Li6 C20 134(2) . . ?
Zr1 Li6 C20 74.3(12) . . ?
Cl3 Li6 N3 113(2) . . ?
Zr1 Li6 N3 47.9(8) . . ?
C20 Li6 N3 30.4(5) . . ?
Cl3 Li6 Li3 18.3(7) . . ?
Zr1 Li6 Li3 51.8(9) . . ?
C20 Li6 Li3 125.7(17) . . ?
N3 Li6 Li3 99.2(15) . . ?
Li3 Cl3 Li6 138.3(14) . . ?
Li3 Cl3 Zr1 74.2(4) . . ?
Li6 Cl3 Zr1 72.4(15) . . ?
C8 O4 C7 148(4) . . ?
C27 N4 C28 123.3(5) . . ?
Cl4 Li4 O7 121.1(7) . . ?
Cl4 Li4 Zr2 70.9(4) . . ?
O7 Li4 Zr2 61.5(3) . . ?
Cl4 Li4 Li7 27.8(8) . . ?
O7 Li4 Li7 93.4(9) . . ?
Zr2 Li4 Li7 49.6(8) . . ?
Cl4 Li7 O8 95(2) . . ?
Cl4 Li7 Zr2 70.1(15) . . ?
O8 Li7 Zr2 59.4(11) . . ?
Cl4 Li7 Cl7 101.9(19) . 1_655 ?
O8 Li7 Cl7 157(2) . 1_655 ?
Zr2 Li7 Cl7 142(2) . 1_655 ?
Cl4 Li7 Li4 23.1(8) . . ?
O8 Li7 Li4 72.9(14) . . ?
Zr2 Li7 Li4 52.7(10) . . ?
Cl7 Li7 Li4 125.0(17) 1_655 . ?
Li4 Cl4 Li7 129.2(15) . . ?
Li4 Cl4 Zr2 72.8(4) . . ?
Li7 Cl4 Zr2 65.4(13) . . ?
C45 O5 C44 107.5(7) . . ?
C45 O5 Li3 96.1(6) . . ?
C45 O5 Zr1 116.9(5) . . ?
C44 O5 Zr1 121.3(5) . . ?
Li3 O5 Zr1 70.5(3) . . ?
C35 N5 C28 107.3(5) . . ?
C35 N5 Zr1 124.8(4) . . ?
C28 N5 Zr1 124.7(4) . . ?
O11 Li5 O13 100(3) . . ?
O11 Li5 O9 96(2) . . ?
O13 Li5 O9 101.3(16) . . ?
O11 Li5 O12 81.4(16) . . ?
O13 Li5 O12 92.3(15) . . ?
O9 Li5 O12 166(2) . . ?
O11 Li5 O10 101.3(13) . . ?
O13 Li5 O10 158(3) . . ?
O9 Li5 O10 78.3(15) . . ?
O12 Li5 O10 89.0(19) . . ?
O11 Li5 Cl5 169(2) . . ?
O13 Li5 Cl5 73.8(13) . . ?
O9 Li5 Cl5 93.7(18) . . ?
O12 Li5 Cl5 90(2) . . ?
O10 Li5 Cl5 85(2) . . ?
Cl2 Cl6 Cl6 93(6) . 3_566 ?
Cl2 Cl6 Li1 80(7) . . ?
Cl6 Cl6 Li1 128(4) 3_566 . ?
Cl2 Cl6 Cl2 111(6) . 3_566 ?
Cl6 Cl6 Cl2 18.4(11) 3_566 3_566 ?
Li1 Cl6 Cl2 129(3) . 3_566 ?
C47 O6 C46 114.4(5) . . ?
C47 O6 Zr1 124.9(4) . . ?
C46 O6 Zr1 114.9(4) . . ?
C36 N6 C35 121.9(6) . . ?
Cl1 Cl7 Li2 70.6(8) . . ?
Cl1 Cl7 Li7 143(3) . 1_455 ?
Li2 Cl7 Li7 93(4) . 1_455 ?
C80 O7 C81 115.8(5) . . ?
C81 O7 Li4 123.9(5) . . ?
C80 O7 Zr2 125.0(4) . . ?
C81 O7 Zr2 111.3(4) . . ?
Li4 O7 Zr2 71.5(4) . . ?
C36 N7 C43 107.8(5) . . ?
C36 N7 Zr1 124.6(4) . . ?
C43 N7 Zr1 124.6(4) . . ?
O4 C7 C6 138(4) . . ?
C82 O8 C83 108.0(5) . . ?
C82 O8 Li7 118.7(12) . . ?
C82 O8 Zr2 118.1(4) . . ?
C83 O8 Zr2 119.3(4) . . ?
Li7 O8 Zr2 64.1(11) . . ?
C43 N8 C12 122.4(5) . . ?
C84 O9 C85 110.9(11) . . ?
C84 O9 Li5 132.7(15) . . ?
C85 O9 Li5 111.8(19) . . ?
C48 N9 C55 106.8(4) . . ?
C48 N9 Zr2 126.0(3) . . ?
C55 N9 Zr2 124.5(3) . . ?
C86 O10 C87 109.0(11) . . ?
C86 O10 Li5 114.1(15) . . ?
C87 O10 Li5 120.2(16) . . ?
C56 N10 C55 122.5(4) . . ?
C88 O11 C89 103.2(12) . . ?
C88 O11 Li5 132.4(15) . . ?
C89 O11 Li5 117.1(17) . . ?
C63 N11 C56 107.2(4) . . ?
C63 N11 Zr2 125.9(3) . . ?
C56 N11 Zr2 124.0(3) . . ?
C91 O12 C90 103.2(14) . . ?
C91 O12 Li5 134.3(17) . . ?
C90 O12 Li5 106(2) . . ?
C63 N12 C64 122.6(4) . . ?
N8 C12 C13 122.8(5) . . ?
N8 C12 N1 127.9(5) . . ?
C13 C12 N1 109.3(5) . . ?
C92 O13 C93 125.3(15) . . ?
C92 O13 Li5 120(2) . . ?
C64 N13 C71 107.3(4) . . ?
C64 N13 Zr2 126.5(3) . . ?
C71 N13 Zr2 123.4(3) . . ?
C12 C13 C14 132.6(6) . . ?
C12 C13 C18 106.4(5) . . ?
C14 C13 C18 121.0(6) . . ?
C94 O14 C95 115.2(12) . . ?
C72 N14 C71 122.3(4) . . ?
C15 C14 C13 118.3(7) . . ?
C97 O15 C96 115.4(12) . . ?
C72 N15 C79 107.7(4) . . ?
C72 N15 Zr2 121.6(3) . . ?
C79 N15 Zr2 123.7(3) . . ?
C14 C15 C16 121.3(6) . . ?
C98 O16 C99 108.4(11) . . ?
C79 N16 C48 121.7(5) . . ?
C17 C16 C15 120.9(7) . . ?
C100 O17 C101 103.4(10) . . ?
C16 C17 C18 118.9(7) . . ?
C19 C18 C17 133.2(6) . . ?
C19 C18 C13 107.2(5) . . ?
C17 C18 C13 119.5(6) . . ?
N1 C19 N2 126.6(5) . . ?
N1 C19 C18 110.2(5) . . ?
N2 C19 C18 123.2(5) . . ?
N2 C20 N3 128.3(5) . . ?
N2 C20 C21 122.9(5) . . ?
N3 C20 C21 108.8(5) . . ?
N2 C20 Li6 82.3(9) . . ?
N3 C20 Li6 77.0(11) . . ?
C21 C20 Li6 115.3(10) . . ?
C22 C21 C26 120.7(6) . . ?
C22 C21 C20 131.8(6) . . ?
C26 C21 C20 107.4(5) . . ?
C21 C22 C23 118.3(6) . . ?
C24 C23 C22 120.4(6) . . ?
C23 C24 C25 121.5(6) . . ?
C26 C25 C24 117.6(6) . . ?
C25 C26 C21 121.4(6) . . ?
C25 C26 C27 131.3(6) . . ?
C21 C26 C27 107.3(5) . . ?
N4 C27 N3 127.9(5) . . ?
N4 C27 C26 123.1(5) . . ?
N3 C27 C26 109.0(5) . . ?
N4 C28 N5 126.4(5) . . ?
N4 C28 C29 124.3(5) . . ?
N5 C28 C29 109.3(5) . . ?
C28 C29 C30 132.1(6) . . ?
C28 C29 C34 107.3(5) . . ?
C30 C29 C34 120.5(6) . . ?
C31 C30 C29 118.0(6) . . ?
C30 C31 C32 121.9(6) . . ?
C33 C32 C31 121.0(7) . . ?
C32 C33 C34 118.5(7) . . ?
C33 C34 C35 133.3(6) . . ?
C33 C34 C29 120.0(6) . . ?
C35 C34 C29 106.7(5) . . ?
N6 C35 N5 126.8(5) . . ?
N6 C35 C34 123.8(6) . . ?
N5 C35 C34 109.3(5) . . ?
N6 C36 N7 129.0(6) . . ?
N6 C36 C102 119.9(11) . . ?
N7 C36 C102 106.1(11) . . ?
N6 C36 C37 122.0(8) . . ?
N7 C36 C37 107.9(7) . . ?
C38 C37 C42 122.4(11) . . ?
C38 C37 C36 130.6(11) . . ?
C42 C37 C36 106.7(10) . . ?
C37 C38 C39 118.0(13) . . ?
C40 C39 C38 119.9(13) . . ?
C41 C40 C39 121.0(12) . . ?
C40 C41 C42 118.2(11) . . ?
C37 C42 C41 120.4(11) . . ?
C37 C42 C43 108.1(9) . . ?
C41 C42 C43 131.4(10) . . ?
C102 C107 C106 124(2) . . ?
C102 C107 C43 107.7(16) . . ?
C106 C107 C43 127.2(19) . . ?
C105 C106 C107 118(2) . . ?
C106 C105 C104 120(2) . . ?
C103 C104 C105 124(2) . . ?
C104 C103 C102 115(2) . . ?
C107 C102 C103 120(2) . . ?
C107 C102 C36 106.4(18) . . ?
C103 C102 C36 131(2) . . ?
N8 C43 N7 128.4(6) . . ?
N8 C43 C42 121.6(7) . . ?
N7 C43 C42 109.2(6) . . ?
N8 C43 C107 125.4(9) . . ?
N7 C43 C107 102.0(9) . . ?
O5 C45 C46 105.5(6) . . ?
O5 C45 Li3 48.7(4) . . ?
C46 C45 Li3 113.7(6) . . ?
O6 C46 C45 108.0(5) . . ?
N16 C48 N9 126.4(5) . . ?
N16 C48 C49 123.7(5) . . ?
N9 C48 C49 109.9(5) . . ?
C48 C49 C50 133.7(6) . . ?
C48 C49 C54 106.9(5) . . ?
C50 C49 C54 119.3(5) . . ?
C51 C50 C49 118.6(6) . . ?
C50 C51 C52 122.0(6) . . ?
C53 C52 C51 120.5(6) . . ?
C52 C53 C54 118.4(6) . . ?
C49 C54 C55 107.0(5) . . ?
C49 C54 C53 121.1(5) . . ?
C55 C54 C53 131.9(5) . . ?
N10 C55 N9 127.3(4) . . ?
N10 C55 C54 123.1(5) . . ?
N9 C55 C54 109.4(4) . . ?
N10 C56 N11 127.7(4) . . ?
N10 C56 C57 123.0(4) . . ?
N11 C56 C57 109.2(4) . . ?
C62 C57 C58 121.5(5) . . ?
C62 C57 C56 107.1(4) . . ?
C58 C57 C56 131.3(5) . . ?
C59 C58 C57 117.5(5) . . ?
C60 C59 C58 121.0(5) . . ?
C59 C60 C61 121.5(5) . . ?
C62 C61 C60 117.6(5) . . ?
C61 C62 C57 120.9(5) . . ?
C61 C62 C63 131.3(5) . . ?
C57 C62 C63 107.8(4) . . ?
N12 C63 N11 128.6(4) . . ?
N12 C63 C62 122.8(4) . . ?
N11 C63 C62 108.6(4) . . ?
N12 C64 N13 126.9(4) . . ?
N12 C64 C65 123.5(5) . . ?
N13 C64 C65 109.7(4) . . ?
C64 C65 C66 133.2(5) . . ?
C64 C65 C70 106.8(5) . . ?
C66 C65 C70 119.9(5) . . ?
C67 C66 C65 118.7(6) . . ?
C66 C67 C68 121.4(6) . . ?
C69 C68 C67 121.4(6) . . ?
C68 C69 C70 118.2(6) . . ?
C71 C70 C69 133.0(5) . . ?
C71 C70 C65 106.7(4) . . ?
C69 C70 C65 120.3(5) . . ?
N14 C71 N13 126.4(4) . . ?
N14 C71 C70 124.0(4) . . ?
N13 C71 C70 109.4(4) . . ?
N14 C72 N15 128.7(5) . . ?
N14 C72 C73 122.8(5) . . ?
N15 C72 C73 108.5(4) . . ?
C78 C73 C74 120.6(5) . . ?
C78 C73 C72 107.8(5) . . ?
C74 C73 C72 131.6(5) . . ?
C75 C74 C73 117.4(6) . . ?
C74 C75 C76 121.2(6) . . ?
C77 C76 C75 121.5(6) . . ?
C76 C77 C78 117.7(6) . . ?
C77 C78 C73 121.6(6) . . ?
C77 C78 C79 131.5(6) . . ?
C73 C78 C79 106.9(5) . . ?
N16 C79 N15 129.3(5) . . ?
N16 C79 C78 121.7(5) . . ?
N15 C79 C78 109.0(5) . . ?
C82 C81 O7 107.8(5) . . ?
O8 C82 C81 104.9(6) . . ?
O9 C85 C86 113.7(14) . . ?
O10 C86 C85 107.9(11) . . ?
O11 C89 C90 104.8(11) . . ?
O12 C90 C89 102.6(15) . . ?
O14 C95 C96 107.6(10) . . ?
O15 C96 C95 107.6(10) . . ?
O16 C99 C100 101.6(9) . . ?
O17 C100 C99 101.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 C2_a C3_a -145(3) . . . . ?
Li2 O1 C2 C3 133(5) . . . . ?
C4 O2 C3 C2 156(6) . . . . ?
O1 C2 C3 O2 138(5) . . . . ?
Cl2 Li1 O3 C5 155(9) . . . . ?
Cl6 Li1 O3 C5 171(7) . . . . ?
Cl1 Li1 O3 C5 -65(14) . . . . ?
Cl2 Li1 O3 C6 -90(8) . . . . ?
Cl6 Li1 O3 C6 -73(5) . . . . ?
Cl1 Li1 O3 C6 51(13) . . . . ?
C7 C6 O3 Li1 167(20) . . . . ?
C7 C6 O3 C5 -126(19) . . . . ?
O5 Li3 Cl3 Li6 -11(2) . . . . ?
C45 Li3 Cl3 Li6 32(2) . . . . ?
Zr1 Li3 Cl3 Li6 -38(2) . . . . ?
O5 Li3 Cl3 Zr1 27.1(6) . . . . ?
C45 Li3 Cl3 Zr1 70.1(5) . . . . ?
Li6 Li3 Cl3 Zr1 38(2) . . . . ?
Zr1 Li6 Cl3 Li3 38.2(19) . . . . ?
C20 Li6 Cl3 Li3 69(3) . . . . ?
N3 Li6 Cl3 Li3 42(3) . . . . ?
C20 Li6 Cl3 Zr1 30(2) . . . . ?
N3 Li6 Cl3 Zr1 3.9(10) . . . . ?
Li3 Li6 Cl3 Zr1 -38.2(19) . . . . ?
O7 Li4 Cl4 Li7 1.4(19) . . . . ?
Zr2 Li4 Cl4 Li7 -35.5(17) . . . . ?
O7 Li4 Cl4 Zr2 36.9(5) . . . . ?
Li7 Li4 Cl4 Zr2 35.5(17) . . . . ?
O8 Li7 Cl4 Li4 -17(2) . . . . ?
Zr2 Li7 Cl4 Li4 37.6(17) . . . . ?
Cl7 Li7 Cl4 Li4 178.4(10) 1_655 . . . ?
O8 Li7 Cl4 Zr2 -55.0(10) . . . . ?
Cl7 Li7 Cl4 Zr2 140.8(19) 1_655 . . . ?
Li4 Li7 Cl4 Zr2 -37.6(17) . . . . ?
Cl3 Li3 O5 C45 87.8(8) . . . . ?
Zr1 Li3 O5 C45 116.4(4) . . . . ?
Li6 Li3 O5 C45 83.4(9) . . . . ?
Cl3 Li3 O5 C44 -165.8(9) . . . . ?
C45 Li3 O5 C44 106.4(7) . . . . ?
Zr1 Li3 O5 C44 -137.2(6) . . . . ?
Li6 Li3 O5 C44 -170.2(10) . . . . ?
Cl3 Li3 O5 Zr1 -28.6(7) . . . . ?
C45 Li3 O5 Zr1 -116.4(4) . . . . ?
Li6 Li3 O5 Zr1 -33.1(8) . . . . ?
Li1 Cl2 Cl6 Cl6 128(4) . . . 3_566 ?
Cl2 Cl2 Cl6 Cl6 -0.001(19) 3_566 . . 3_566 ?
Cl6 Cl2 Cl6 Li1 -128(4) 3_566 . . . ?
Cl2 Cl2 Cl6 Li1 -128(4) 3_566 . . . ?
Li1 Cl2 Cl6 Cl2 128(4) . . . 3_566 ?
Cl6 Cl2 Cl6 Cl2 0.001(14) 3_566 . . 3_566 ?
Li1 Cl1 Cl7 Li2 -170(8) . . . . ?
Li2 Cl1 Cl7 Li7 68(6) . . . 1_455 ?
Li1 Cl1 Cl7 Li7 -102(7) . . . 1_455 ?
C8 O4 C7 C6 -3(11) . . . . ?
O3 C6 C7 O4 -178(100) . . . . ?
C43 N8 C12 C13 171.2(7) . . . . ?
C43 N8 C12 N1 -7.3(10) . . . . ?
C19 N1 C12 N8 178.2(6) . . . . ?
Zr1 N1 C12 N8 -21.7(8) . . . . ?
C19 N1 C12 C13 -0.5(6) . . . . ?
Zr1 N1 C12 C13 159.6(4) . . . . ?
N8 C12 C13 C14 2.9(11) . . . . ?
N1 C12 C13 C14 -178.4(6) . . . . ?
N8 C12 C13 C18 -178.4(6) . . . . ?
N1 C12 C13 C18 0.3(6) . . . . ?
C12 C13 C14 C15 179.8(8) . . . . ?
C18 C13 C14 C15 1.2(11) . . . . ?
C13 C14 C15 C16 1.3(14) . . . . ?
C14 C15 C16 C17 -2.3(17) . . . . ?
C15 C16 C17 C18 0.8(16) . . . . ?
C16 C17 C18 C19 179.6(9) . . . . ?
C16 C17 C18 C13 1.7(13) . . . . ?
C12 C13 C18 C19 -0.1(7) . . . . ?
C14 C13 C18 C19 178.8(6) . . . . ?
C12 C13 C18 C17 178.4(7) . . . . ?
C14 C13 C18 C17 -2.7(10) . . . . ?
C12 N1 C19 N2 -178.3(6) . . . . ?
Zr1 N1 C19 N2 22.2(8) . . . . ?
C12 N1 C19 C18 0.5(6) . . . . ?
Zr1 N1 C19 C18 -159.1(4) . . . . ?
C20 N2 C19 N1 5.1(10) . . . . ?
C20 N2 C19 C18 -173.5(6) . . . . ?
C17 C18 C19 N1 -178.4(8) . . . . ?
C13 C18 C19 N1 -0.2(7) . . . . ?
C17 C18 C19 N2 0.4(13) . . . . ?
C13 C18 C19 N2 178.5(6) . . . . ?
C19 N2 C20 N3 -0.5(10) . . . . ?
C19 N2 C20 C21 177.4(6) . . . . ?
C19 N2 C20 Li6 -67.3(12) . . . . ?
C27 N3 C20 N2 172.2(6) . . . . ?
Zr1 N3 C20 N2 -31.1(9) . . . . ?
Li6 N3 C20 N2 -69.1(11) . . . . ?
C27 N3 C20 C21 -6.0(6) . . . . ?
Zr1 N3 C20 C21 150.7(4) . . . . ?
Li6 N3 C20 C21 112.7(10) . . . . ?
C27 N3 C20 Li6 -118.7(9) . . . . ?
Zr1 N3 C20 Li6 38.0(9) . . . . ?
N2 C20 C21 C22 6.1(12) . . . . ?
N3 C20 C21 C22 -175.6(8) . . . . ?
Li6 C20 C21 C22 -91.4(14) . . . . ?
N2 C20 C21 C26 -174.3(6) . . . . ?
N3 C20 C21 C26 4.0(7) . . . . ?
Li6 C20 C21 C26 88.2(12) . . . . ?
C26 C21 C22 C23 -1.3(11) . . . . ?
C20 C21 C22 C23 178.2(7) . . . . ?
C21 C22 C23 C24 0.7(12) . . . . ?
C22 C23 C24 C25 0.6(11) . . . . ?
C23 C24 C25 C26 -1.3(10) . . . . ?
C24 C25 C26 C21 0.7(9) . . . . ?
C24 C25 C26 C27 -177.6(6) . . . . ?
C22 C21 C26 C25 0.6(10) . . . . ?
C20 C21 C26 C25 -179.0(5) . . . . ?
C22 C21 C26 C27 179.3(6) . . . . ?
C20 C21 C26 C27 -0.3(7) . . . . ?
C28 N4 C27 N3 2.0(8) . . . . ?
C28 N4 C27 C26 -176.1(5) . . . . ?
C20 N3 C27 N4 -172.6(5) . . . . ?
Zr1 N3 C27 N4 30.5(7) . . . . ?
Li6 N3 C27 N4 107.7(14) . . . . ?
C20 N3 C27 C26 5.8(6) . . . . ?
Zr1 N3 C27 C26 -151.2(4) . . . . ?
Li6 N3 C27 C26 -74.0(13) . . . . ?
C25 C26 C27 N4 -6.4(10) . . . . ?
C21 C26 C27 N4 175.1(5) . . . . ?
C25 C26 C27 N3 175.1(6) . . . . ?
C21 C26 C27 N3 -3.4(6) . . . . ?
C27 N4 C28 N5 -7.3(8) . . . . ?
C27 N4 C28 C29 171.4(5) . . . . ?
C35 N5 C28 N4 179.1(5) . . . . ?
Zr1 N5 C28 N4 -20.1(8) . . . . ?
C35 N5 C28 C29 0.2(6) . . . . ?
Zr1 N5 C28 C29 161.0(4) . . . . ?
N4 C28 C29 C30 -0.9(10) . . . . ?
N5 C28 C29 C30 178.0(6) . . . . ?
N4 C28 C29 C34 -179.4(5) . . . . ?
N5 C28 C29 C34 -0.5(7) . . . . ?
C28 C29 C30 C31 -178.6(6) . . . . ?
C34 C29 C30 C31 -0.3(9) . . . . ?
C29 C30 C31 C32 -0.6(11) . . . . ?
C30 C31 C32 C33 0.1(13) . . . . ?
C31 C32 C33 C34 1.3(14) . . . . ?
C32 C33 C34 C35 177.7(9) . . . . ?
C32 C33 C34 C29 -2.2(13) . . . . ?
C28 C29 C34 C33 -179.6(7) . . . . ?
C30 C29 C34 C33 1.8(10) . . . . ?
C28 C29 C34 C35 0.5(7) . . . . ?
C30 C29 C34 C35 -178.1(6) . . . . ?
C36 N6 C35 N5 7.0(14) . . . . ?
C36 N6 C35 C34 -170.2(9) . . . . ?
C28 N5 C35 N6 -177.4(7) . . . . ?
Zr1 N5 C35 N6 21.8(10) . . . . ?
C28 N5 C35 C34 0.1(7) . . . . ?
Zr1 N5 C35 C34 -160.6(5) . . . . ?
C33 C34 C35 N6 -2.7(14) . . . . ?
C29 C34 C35 N6 177.2(7) . . . . ?
C33 C34 C35 N5 179.7(8) . . . . ?
C29 C34 C35 N5 -0.4(8) . . . . ?
C35 N6 C36 N7 -5.6(17) . . . . ?
C35 N6 C36 C102 -156.9(18) . . . . ?
C35 N6 C36 C37 161.2(12) . . . . ?
C43 N7 C36 N6 173.3(11) . . . . ?
Zr1 N7 C36 N6 -25.3(15) . . . . ?
C43 N7 C36 C102 -32.3(17) . . . . ?
Zr1 N7 C36 C102 129.0(15) . . . . ?
C43 N7 C36 C37 5.1(12) . . . . ?
Zr1 N7 C36 C37 166.5(9) . . . . ?
N6 C36 C37 C38 12(3) . . . . ?
N7 C36 C37 C38 -179(2) . . . . ?
C102 C36 C37 C38 -86(3) . . . . ?
N6 C36 C37 C42 -174.5(12) . . . . ?
N7 C36 C37 C42 -5.3(16) . . . . ?
C102 C36 C37 C42 88(2) . . . . ?
C42 C37 C38 C39 1(4) . . . . ?
C36 C37 C38 C39 174(2) . . . . ?
C37 C38 C39 C40 -2(4) . . . . ?
C38 C39 C40 C41 2(5) . . . . ?
C39 C40 C41 C42 -2(4) . . . . ?
C38 C37 C42 C41 -1(3) . . . . ?
C36 C37 C42 C41 -175.2(15) . . . . ?
C38 C37 C42 C43 177.5(19) . . . . ?
C36 C37 C42 C43 3.2(16) . . . . ?
C40 C41 C42 C37 1(3) . . . . ?
C40 C41 C42 C43 -176.6(19) . . . . ?
C102 C107 C106 C105 2(5) . . . . ?
C43 C107 C106 C105 166(3) . . . . ?
C107 C106 C105 C104 -1(6) . . . . ?
C106 C105 C104 C103 -2(7) . . . . ?
C105 C104 C103 C102 5(6) . . . . ?
C106 C107 C102 C103 1(5) . . . . ?
C43 C107 C102 C103 -166(3) . . . . ?
C106 C107 C102 C36 164(3) . . . . ?
C43 C107 C102 C36 -3(3) . . . . ?
C104 C103 C102 C107 -4(5) . . . . ?
C104 C103 C102 C36 -163(3) . . . . ?
N6 C36 C102 C107 178.2(17) . . . . ?
N7 C36 C102 C107 21(2) . . . . ?
C37 C36 C102 C107 -77(2) . . . . ?
N6 C36 C102 C103 -21(4) . . . . ?
N7 C36 C102 C103 -178(3) . . . . ?
C37 C36 C102 C103 83(4) . . . . ?
C12 N8 C43 N7 5.6(13) . . . . ?
C12 N8 C43 C42 -163.0(9) . . . . ?
C12 N8 C43 C107 158.3(15) . . . . ?
C36 N7 C43 N8 -173.0(9) . . . . ?
Zr1 N7 C43 N8 25.6(11) . . . . ?
C36 N7 C43 C42 -3.3(11) . . . . ?
Zr1 N7 C43 C42 -164.6(8) . . . . ?
C36 N7 C43 C107 29.5(14) . . . . ?
Zr1 N7 C43 C107 -131.9(12) . . . . ?
C37 C42 C43 N8 170.4(11) . . . . ?
C41 C42 C43 N8 -11(2) . . . . ?
C37 C42 C43 N7 -0.2(14) . . . . ?
C41 C42 C43 N7 178.0(15) . . . . ?
C37 C42 C43 C107 -82(2) . . . . ?
C41 C42 C43 C107 96(2) . . . . ?
C102 C107 C43 N8 -174.4(17) . . . . ?
C106 C107 C43 N8 20(3) . . . . ?
C102 C107 C43 N7 -16(2) . . . . ?
C106 C107 C43 N7 178(2) . . . . ?
C102 C107 C43 C42 91(3) . . . . ?
C106 C107 C43 C42 -75(3) . . . . ?
C44 O5 C45 C46 -177.3(8) . . . . ?
Li3 O5 C45 C46 -108.2(7) . . . . ?
Zr1 O5 C45 C46 -37.0(8) . . . . ?
C44 O5 C45 Li3 -69.1(7) . . . . ?
Zr1 O5 C45 Li3 71.2(5) . . . . ?
C47 O6 C46 C45 104.5(7) . . . . ?
Zr1 O6 C46 C45 -50.1(7) . . . . ?
O5 C45 C46 O6 54.6(9) . . . . ?
Li3 C45 C46 O6 3.4(8) . . . . ?
C79 N16 C48 N9 -7.4(9) . . . . ?
C79 N16 C48 C49 170.9(6) . . . . ?
C55 N9 C48 N16 178.0(5) . . . . ?
Zr2 N9 C48 N16 -20.0(8) . . . . ?
C55 N9 C48 C49 -0.6(6) . . . . ?
Zr2 N9 C48 C49 161.5(4) . . . . ?
N16 C48 C49 C50 -1.6(11) . . . . ?
N9 C48 C49 C50 177.0(7) . . . . ?
N16 C48 C49 C54 -178.6(5) . . . . ?
N9 C48 C49 C54 0.0(6) . . . . ?
C48 C49 C50 C51 -177.4(8) . . . . ?
C54 C49 C50 C51 -0.7(11) . . . . ?
C49 C50 C51 C52 -1.5(13) . . . . ?
C50 C51 C52 C53 3.3(14) . . . . ?
C51 C52 C53 C54 -2.5(11) . . . . ?
C48 C49 C54 C55 0.6(6) . . . . ?
C50 C49 C54 C55 -176.9(6) . . . . ?
C48 C49 C54 C53 178.9(5) . . . . ?
C50 C49 C54 C53 1.4(9) . . . . ?
C52 C53 C54 C49 0.3(9) . . . . ?
C52 C53 C54 C55 178.1(6) . . . . ?
C56 N10 C55 N9 8.0(8) . . . . ?
C56 N10 C55 C54 -167.7(5) . . . . ?
C48 N9 C55 N10 -175.2(5) . . . . ?
Zr2 N9 C55 N10 22.4(7) . . . . ?
C48 N9 C55 C54 0.9(6) . . . . ?
Zr2 N9 C55 C54 -161.5(3) . . . . ?
C49 C54 C55 N10 175.4(5) . . . . ?
C53 C54 C55 N10 -2.7(9) . . . . ?
C49 C54 C55 N9 -1.0(6) . . . . ?
C53 C54 C55 N9 -179.0(6) . . . . ?
C55 N10 C56 N11 -5.4(8) . . . . ?
C55 N10 C56 C57 169.4(4) . . . . ?
C63 N11 C56 N10 171.3(5) . . . . ?
Zr2 N11 C56 N10 -27.1(7) . . . . ?
C63 N11 C56 C57 -4.1(5) . . . . ?
Zr2 N11 C56 C57 157.6(3) . . . . ?
N10 C56 C57 C62 -171.4(5) . . . . ?
N11 C56 C57 C62 4.2(5) . . . . ?
N10 C56 C57 C58 4.4(8) . . . . ?
N11 C56 C57 C58 180.0(5) . . . . ?
C62 C57 C58 C59 0.9(7) . . . . ?
C56 C57 C58 C59 -174.3(5) . . . . ?
C57 C58 C59 C60 -0.2(8) . . . . ?
C58 C59 C60 C61 -0.3(8) . . . . ?
C59 C60 C61 C62 0.1(8) . . . . ?
C60 C61 C62 C57 0.7(8) . . . . ?
C60 C61 C62 C63 177.8(5) . . . . ?
C58 C57 C62 C61 -1.2(8) . . . . ?
C56 C57 C62 C61 175.1(5) . . . . ?
C58 C57 C62 C63 -178.9(4) . . . . ?
C56 C57 C62 C63 -2.6(5) . . . . ?
C64 N12 C63 N11 3.2(8) . . . . ?
C64 N12 C63 C62 -175.0(5) . . . . ?
C56 N11 C63 N12 -176.0(5) . . . . ?
Zr2 N11 C63 N12 22.8(7) . . . . ?
C56 N11 C63 C62 2.4(5) . . . . ?
Zr2 N11 C63 C62 -158.8(3) . . . . ?
C61 C62 C63 N12 1.3(9) . . . . ?
C57 C62 C63 N12 178.7(5) . . . . ?
C61 C62 C63 N11 -177.2(5) . . . . ?
C57 C62 C63 N11 0.2(5) . . . . ?
C63 N12 C64 N13 -4.5(8) . . . . ?
C63 N12 C64 C65 174.3(5) . . . . ?
C71 N13 C64 N12 177.9(5) . . . . ?
Zr2 N13 C64 N12 -20.4(7) . . . . ?
C71 N13 C64 C65 -1.1(6) . . . . ?
Zr2 N13 C64 C65 160.6(4) . . . . ?
N12 C64 C65 C66 -1.4(10) . . . . ?
N13 C64 C65 C66 177.6(7) . . . . ?
N12 C64 C65 C70 -178.5(5) . . . . ?
N13 C64 C65 C70 0.5(6) . . . . ?
C64 C65 C66 C67 -176.4(7) . . . . ?
C70 C65 C66 C67 0.4(11) . . . . ?
C65 C66 C67 C68 -2.4(13) . . . . ?
C66 C67 C68 C69 2.4(13) . . . . ?
C67 C68 C69 C70 -0.3(11) . . . . ?
C68 C69 C70 C71 177.0(6) . . . . ?
C68 C69 C70 C65 -1.6(9) . . . . ?
C64 C65 C70 C71 0.3(6) . . . . ?
C66 C65 C70 C71 -177.3(6) . . . . ?
C64 C65 C70 C69 179.2(5) . . . . ?
C66 C65 C70 C69 1.6(9) . . . . ?
C72 N14 C71 N13 7.6(7) . . . . ?
C72 N14 C71 C70 -166.4(5) . . . . ?
C64 N13 C71 N14 -173.5(5) . . . . ?
Zr2 N13 C71 N14 24.2(7) . . . . ?
C64 N13 C71 C70 1.2(5) . . . . ?
Zr2 N13 C71 C70 -161.1(3) . . . . ?
C69 C70 C71 N14 -4.8(9) . . . . ?
C65 C70 C71 N14 173.9(5) . . . . ?
C69 C70 C71 N13 -179.7(6) . . . . ?
C65 C70 C71 N13 -0.9(6) . . . . ?
C71 N14 C72 N15 -2.8(8) . . . . ?
C71 N14 C72 C73 175.0(5) . . . . ?
C79 N15 C72 N14 175.4(5) . . . . ?
Zr2 N15 C72 N14 -32.8(7) . . . . ?
C79 N15 C72 C73 -2.7(6) . . . . ?
Zr2 N15 C72 C73 149.2(3) . . . . ?
N14 C72 C73 C78 -175.1(5) . . . . ?
N15 C72 C73 C78 3.0(6) . . . . ?
N14 C72 C73 C74 5.2(9) . . . . ?
N15 C72 C73 C74 -176.7(6) . . . . ?
C78 C73 C74 C75 0.2(9) . . . . ?
C72 C73 C74 C75 179.8(6) . . . . ?
C73 C74 C75 C76 1.8(11) . . . . ?
C74 C75 C76 C77 -2.3(14) . . . . ?
C75 C76 C77 C78 0.8(14) . . . . ?
C76 C77 C78 C73 1.2(12) . . . . ?
C76 C77 C78 C79 -177.9(8) . . . . ?
C74 C73 C78 C77 -1.7(10) . . . . ?
C72 C73 C78 C77 178.6(7) . . . . ?
C74 C73 C78 C79 177.6(5) . . . . ?
C72 C73 C78 C79 -2.1(7) . . . . ?
C48 N16 C79 N15 2.4(10) . . . . ?
C48 N16 C79 C78 -179.0(6) . . . . ?
C72 N15 C79 N16 -179.9(6) . . . . ?
Zr2 N15 C79 N16 29.0(9) . . . . ?
C72 N15 C79 C78 1.4(6) . . . . ?
Zr2 N15 C79 C78 -149.7(4) . . . . ?
C77 C78 C79 N16 0.9(12) . . . . ?
C73 C78 C79 N16 -178.3(6) . . . . ?
C77 C78 C79 N15 179.7(8) . . . . ?
C73 C78 C79 N15 0.5(7) . . . . ?
C80 O7 C81 C82 -103.0(7) . . . . ?
Li4 O7 C81 C82 -33.7(8) . . . . ?
Zr2 O7 C81 C82 47.8(6) . . . . ?
C83 O8 C82 C81 -176.5(6) . . . . ?
Li7 O8 C82 C81 118.5(14) . . . . ?
Zr2 O8 C82 C81 44.3(7) . . . . ?
O7 C81 C82 O8 -58.3(7) . . . . ?
C84 O9 C85 C86 167.2(15) . . . . ?
Li5 O9 C85 C86 -34(2) . . . . ?
C87 O10 C86 C85 -168(2) . . . . ?
Li5 O10 C86 C85 -31(3) . . . . ?
O9 C85 C86 O10 42(2) . . . . ?
C88 O11 C89 C90 172.3(18) . . . . ?
Li5 O11 C89 C90 -34(3) . . . . ?
C91 O12 C90 C89 165.2(14) . . . . ?
Li5 O12 C90 C89 -50.1(16) . . . . ?
O11 C89 C90 O12 54(2) . . . . ?
C94 O14 C95 C96 -105(3) . . . . ?
C97 O15 C96 C95 64(5) . . . . ?
O14 C95 C96 O15 -94(4) . . . . ?
C98 O16 C99 C100 95(7) . . . . ?
C101 O17 C100 C99 -37(6) . . . . ?
O16 C99 C100 O17 173(5) . . . . ?

_refine_diff_density_rms         0.156

_shelxl_version_number           2014-3



# start Validation Reply Form
_vrf_PLAT019_PcZrCl2             
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0? ? ? 0.976 Report
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT053_PcZrCl2             
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PROBLEM: Minimum Crystal Dimension Missing (or Error) ... Please Check
RESPONSE: ...
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_vrf_PLAT054_PcZrCl2             
;
PROBLEM: Medium Crystal Dimension Missing (or Error) ... Please Check
RESPONSE: ...
;
_vrf_PLAT055_PcZrCl2             
;
PROBLEM: Maximum Crystal Dimension Missing (or Error) ... Please Check
RESPONSE: ...
;
_vrf_PLAT342_PcZrCl2             
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0097 Ang.
RESPONSE: crystal has poor diffraction pattern 
;
_vrf_PLAT019_PcZrLiCl1.5DME3     
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0? ? ? 0.976 Report
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT213_PcZrLiCl1.5DME3     
;
PROBLEM: Atom C93 has ADP max/min Ratio ..... 3.2 prolat
RESPONSE: ...
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_vrf_PLAT215_PcZrLiCl1.5DME3     
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PROBLEM: Disordered Li5 has ADP max/min Ratio ..... 3.4
RESPONSE: ...
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_vrf_PLAT220_PcZrLiCl1.5DME3     
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PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) Range 4.2 Ratio
RESPONSE: ...
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_vrf_PLAT234_PcZrLiCl1.5DME3     
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PROBLEM: Large Hirshfeld Difference Cl3 -- Li6 .. 0.18 Ang.
RESPONSE: ...
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_vrf_PLAT241_PcZrLiCl1.5DME3     
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PROBLEM: High Ueq as Compared to Neighbors for ..... Cl3 Check
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT242_PcZrLiCl1.5DME3     
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PROBLEM: Low Ueq as Compared to Neighbors for ..... O10 Check
RESPONSE: It is disordered solvent molecule
;
_vrf_PLAT250_PcZrLiCl1.5DME3     
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PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.4 Note
RESPONSE: ...
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_vrf_PLAT342_PcZrLiCl1.5DME3     
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PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0091 Ang.
RESPONSE: crystal has poor diffraction pattern
;
_vrf_PLAT395_PcZrLiCl1.5DME3     
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PROBLEM: Deviating X-O-Y Angle from 120 Deg for *O4 147.9 Degree
RESPONSE: ...
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_vrf_PLAT601_PcZrLiCl1.5DME3     
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PROBLEM: Structure Contains Solvent Accessible VOIDS of . 92 Ang3
RESPONSE: ...
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_vrf_PLAT713_PcZrLiCl1.5DME3     
;
PROBLEM: TORSION Unknown or Inconsistent Label .......... C2_A
RESPONSE: ...
;
# end Validation Reply Form 

_chemical_name_systematic        PcZr(LiCl)1.5(DME)3
_chemical_properties_physical    Air-sensitive
