#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/39/7023950.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_7023950
loop_
_publ_author_name
'Pappuru, Sreenath'
'Chokkapu, Eswara Rao'
'Chakraborty, Debashis'
'Ramkumar, Venkatachalam'
_publ_section_title
;
 Group iv complexes containing the benzotriazole phenoxide ligand as
 catalysts for the ring-opening polymerization of lactides, epoxides and
 as precatalysts for the polymerization of ethylene.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16412
_journal_page_last               16427
_journal_paper_doi               10.1039/c3dt52065j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C44 H62 N6 O8 Zr2 '
_chemical_formula_sum            'C44 H62 N6 O8 Zr2'
_chemical_formula_weight         985.44
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.613(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9699(8)
_cell_length_b                   12.6633(6)
_cell_length_c                   22.2998(10)
_cell_measurement_reflns_used    5224
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.45
_cell_measurement_theta_min      2.43
_cell_volume                     4717.7(4)
_computing_cell_refinement       'APEXII/SAINT, Bruker,2004'
_computing_data_collection       'APEXII, Bruker,2004'
_computing_data_reduction        'SAINT PLUS/XPREP, Bruker,2004'
_computing_molecular_graphics    'ORTEP-3   (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97  (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16386
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.9071
_exptl_absorpt_correction_T_min  0.8453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.355
_refine_diff_density_min         -2.263
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0479P)²+23.0378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                4715
_reflns_number_total             5374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52065j.txt
_cod_data_source_block           Zr1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C44 H62 N6 O8 Zr2 '
_cod_database_code               7023950
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.21723(16) 0.7657(2) 0.60178(12) 0.0193(5) Uani 1 1 d .
C2 C 0.26473(18) 0.7625(2) 0.66722(13) 0.0284(6) Uani 1 1 d .
H2 H 0.3201 0.7468 0.6801 0.034 Uiso 1 1 calc R
C3 C 0.23240(19) 0.7819(3) 0.71397(14) 0.0322(7) Uani 1 1 d .
H3 H 0.2662 0.7798 0.7582 0.039 Uiso 1 1 calc R
C4 C 0.15127(19) 0.8045(2) 0.69703(14) 0.0291(6) Uani 1 1 d .
C5 C 0.10341(16) 0.8067(2) 0.63192(13) 0.0234(5) Uani 1 1 d .
H5 H 0.0478 0.8213 0.6191 0.028 Uiso 1 1 calc R
C6 C 0.13599(15) 0.78792(19) 0.58527(12) 0.0189(5) Uani 1 1 d .
C7 C -0.00988(15) 0.8526(2) 0.43798(13) 0.0215(5) Uani 1 1 d .
C8 C -0.07689(17) 0.9053(2) 0.39305(14) 0.0288(6) Uani 1 1 d .
H8 H -0.1068 0.9558 0.4063 0.035 Uiso 1 1 calc R
C9 C -0.09599(19) 0.8793(3) 0.32976(16) 0.0404(8) Uani 1 1 d .
H9 H -0.1405 0.9126 0.2980 0.048 Uiso 1 1 calc R
C10 C -0.0510(2) 0.8038(4) 0.31011(17) 0.0508(11) Uani 1 1 d .
H10 H -0.0666 0.7887 0.2654 0.061 Uiso 1 1 calc R
C11 C 0.01358(19) 0.7519(3) 0.35246(16) 0.0420(8) Uani 1 1 d .
H11 H 0.0426 0.7010 0.3386 0.050 Uiso 1 1 calc R
C12 C 0.03454(15) 0.7783(2) 0.41805(13) 0.0248(6) Uani 1 1 d .
C13 C 0.1171(2) 0.4990(3) 0.34531(19) 0.0497(10) Uani 1 1 d .
H13 H 0.0871 0.5442 0.3073 0.060 Uiso 1 1 calc R
C14 C 0.0605(3) 0.4160(5) 0.3535(3) 0.094(2) Uani 1 1 d .
H14A H 0.0890 0.3725 0.3914 0.141 Uiso 1 1 calc R
H14B H 0.0411 0.3712 0.3150 0.141 Uiso 1 1 calc R
H14C H 0.0150 0.4508 0.3595 0.141 Uiso 1 1 calc R
C15 C 0.1881(3) 0.4484(4) 0.3342(2) 0.0596(12) Uani 1 1 d .
H15A H 0.2262 0.5034 0.3336 0.089 Uiso 1 1 calc R
H15B H 0.1692 0.4110 0.2929 0.089 Uiso 1 1 calc R
H15C H 0.2146 0.3984 0.3691 0.089 Uiso 1 1 calc R
C16 C 0.36037(18) 0.4629(2) 0.54271(19) 0.0376(8) Uani 1 1 d .
H16 H 0.4105 0.4696 0.5334 0.045 Uiso 1 1 calc R
C17 C 0.3238(3) 0.3550(3) 0.5192(3) 0.0805(19) Uani 1 1 d .
H17A H 0.2750 0.3463 0.5287 0.121 Uiso 1 1 calc R
H17B H 0.3623 0.2997 0.5413 0.121 Uiso 1 1 calc R
H17C H 0.3105 0.3496 0.4726 0.121 Uiso 1 1 calc R
C18 C 0.3815(2) 0.4789(4) 0.6143(2) 0.0588(13) Uani 1 1 d .
H18A H 0.4050 0.5492 0.6266 0.088 Uiso 1 1 calc R
H18B H 0.4202 0.4250 0.6382 0.088 Uiso 1 1 calc R
H18C H 0.3330 0.4729 0.6244 0.088 Uiso 1 1 calc R
C19 C 0.1209(4) 0.4968(5) 0.5773(3) 0.0933(15) Uani 1 1 d .
H19 H 0.0691 0.5356 0.5668 0.112 Uiso 1 1 calc R
C20 C 0.1018(4) 0.3902(4) 0.5530(3) 0.0933(15) Uani 1 1 d .
H20A H 0.0775 0.3918 0.5058 0.140 Uiso 1 1 calc R
H20B H 0.0640 0.3588 0.5703 0.140 Uiso 1 1 calc R
H20C H 0.1508 0.3478 0.5664 0.140 Uiso 1 1 calc R
C21 C 0.1627(4) 0.5018(4) 0.6472(3) 0.0771(16) Uani 1 1 d .
H21A H 0.2142 0.4653 0.6592 0.116 Uiso 1 1 calc R
H21B H 0.1301 0.4677 0.6685 0.116 Uiso 1 1 calc R
H21C H 0.1718 0.5758 0.6608 0.116 Uiso 1 1 calc R
C22 C 0.1158(2) 0.8266(3) 0.74751(16) 0.0404(8) Uani 1 1 d .
H22A H 0.1074 0.9028 0.7496 0.061 Uiso 1 1 calc R
H22B H 0.1526 0.8016 0.7896 0.061 Uiso 1 1 calc R
H22C H 0.0645 0.7899 0.7361 0.061 Uiso 1 1 calc R
N1 N 0.09511(12) 0.74245(18) 0.47123(11) 0.0208(4) Uani 1 1 d .
N2 N 0.08422(12) 0.79652(16) 0.51922(10) 0.0176(4) Uani 1 1 d .
N3 N 0.02248(13) 0.86279(17) 0.50234(11) 0.0195(4) Uani 1 1 d .
O1 O 0.24980(10) 0.74838(14) 0.55662(8) 0.0172(3) Uani 1 1 d .
O2 O 0.14374(13) 0.56249(18) 0.40098(11) 0.0349(5) Uani 1 1 d .
O3 O 0.30640(12) 0.54207(15) 0.50757(10) 0.0279(4) Uani 1 1 d .
O4 O 0.16339(14) 0.54628(16) 0.54341(11) 0.0342(5) Uani 1 1 d .
Zr1 Zr 0.205678(15) 0.616965(18) 0.486351(12) 0.01967(9) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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'
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
O1 C1 C2 120.5(2) . .
O1 C1 C6 122.1(2) . .
C2 C1 C6 117.4(2) . .
C3 C2 C1 121.1(3) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 121.2(3) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 118.1(3) . .
C5 C4 C22 120.5(3) . .
C3 C4 C22 121.5(3) . .
C4 C5 C6 120.7(3) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C6 C1 121.7(2) . .
C5 C6 N2 117.7(2) . .
C1 C6 N2 120.6(2) . .
N3 C7 C12 109.2(2) . .
N3 C7 C8 129.2(3) . .
C12 C7 C8 121.6(3) . .
C9 C8 C7 116.3(3) . .
C9 C8 H8 121.9 . .
C7 C8 H8 121.9 . .
C8 C9 C10 121.7(3) . .
C8 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C11 C10 C9 123.1(3) . .
C11 C10 H10 118.5 . .
C9 C10 H10 118.5 . .
C10 C11 C12 116.0(3) . .
C10 C11 H11 122.0 . .
C12 C11 H11 122.0 . .
N1 C12 C7 108.3(2) . .
N1 C12 C11 130.4(3) . .
C7 C12 C11 121.4(3) . .
O2 C13 C14 108.3(3) . .
O2 C13 C15 110.4(3) . .
C14 C13 C15 111.4(4) . .
O2 C13 H13 108.9 . .
C14 C13 H13 108.9 . .
C15 C13 H13 108.9 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O3 C16 C18 110.1(3) . .
O3 C16 C17 108.9(3) . .
C18 C16 C17 113.1(4) . .
O3 C16 H16 108.2 . .
C18 C16 H16 108.2 . .
C17 C16 H16 108.2 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O4 C19 C20 108.4(4) . .
O4 C19 C21 112.8(5) . .
C20 C19 C21 113.4(6) . .
O4 C19 H19 107.3 . .
C20 C19 H19 107.3 . .
C21 C19 H19 107.3 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C4 C22 H22A 109.5 . .
C4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N2 N1 C12 102.7(2) . .
N2 N1 Zr1 124.41(16) . .
C12 N1 Zr1 132.87(18) . .
N3 N2 N1 116.5(2) . .
N3 N2 C6 119.9(2) . .
N1 N2 C6 123.5(2) . .
N2 N3 C7 103.3(2) . .
C1 O1 Zr1 120.33(15) . .
C1 O1 Zr1 120.94(15) . 7_566
Zr1 O1 Zr1 111.03(7) . 7_566
C13 O2 Zr1 162.4(2) . .
C16 O3 Zr1 150.34(18) . .
C19 O4 Zr1 171.1(4) . .
O4 Zr1 O3 99.86(9) . .
O4 Zr1 O2 105.02(10) . .
O3 Zr1 O2 102.21(9) . .
O4 Zr1 O1 90.42(8) . .
O3 Zr1 O1 97.79(8) . .
O2 Zr1 O1 152.04(8) . .
O4 Zr1 O1 157.69(8) . 7_566
O3 Zr1 O1 91.62(7) . 7_566
O2 Zr1 O1 90.98(8) . 7_566
O1 Zr1 O1 68.97(7) . 7_566
O4 Zr1 N1 84.02(8) . .
O3 Zr1 N1 168.27(8) . .
O2 Zr1 N1 87.30(8) . .
O1 Zr1 N1 71.00(6) . .
O1 Zr1 N1 81.26(7) 7_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.356(3) .
C1 C2 1.393(4) .
C1 C6 1.396(4) .
C2 C3 1.390(4) .
C2 H2 0.9500 .
C3 C4 1.394(4) .
C3 H3 0.9500 .
C4 C5 1.389(4) .
C4 C22 1.510(4) .
C5 C6 1.389(4) .
C5 H5 0.9500 .
C6 N2 1.427(3) .
C7 N3 1.342(4) .
C7 C12 1.407(4) .
C7 C8 1.418(4) .
C8 C9 1.364(4) .
C8 H8 0.9500 .
C9 C10 1.422(5) .
C9 H9 0.9500 .
C10 C11 1.365(5) .
C10 H10 0.9500 .
C11 C12 1.410(4) .
C11 H11 0.9500 .
C12 N1 1.359(3) .
C13 O2 1.406(4) .
C13 C14 1.520(6) .
C13 C15 1.528(5) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 O3 1.414(3) .
C16 C18 1.512(6) .
C16 C17 1.523(5) .
C16 H16 1.0000 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 O4 1.404(5) .
C19 C20 1.449(7) .
C19 C21 1.461(9) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
N1 N2 1.344(3) .
N1 Zr1 2.468(2) .
N2 N3 1.330(3) .
O1 Zr1 2.2222(17) .
O1 Zr1 2.2429(18) 7_566
O2 Zr1 1.944(2) .
O3 Zr1 1.9412(19) .
O4 Zr1 1.926(2) .
Zr1 O1 2.2429(18) 7_566
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_4
O1 C1 C2 C3 178.8(3) . .
C6 C1 C2 C3 -0.7(4) . .
C1 C2 C3 C4 0.5(5) . .
C2 C3 C4 C5 0.2(5) . .
C2 C3 C4 C22 -179.5(3) . .
C3 C4 C5 C6 -0.6(4) . .
C22 C4 C5 C6 179.1(3) . .
C4 C5 C6 C1 0.3(4) . .
C4 C5 C6 N2 -177.0(2) . .
O1 C1 C6 C5 -179.2(2) . .
C2 C1 C6 C5 0.3(4) . .
O1 C1 C6 N2 -1.9(4) . .
C2 C1 C6 N2 177.6(2) . .
N3 C7 C8 C9 179.5(3) . .
C12 C7 C8 C9 0.4(4) . .
C7 C8 C9 C10 -0.1(5) . .
C8 C9 C10 C11 0.3(7) . .
C9 C10 C11 C12 -0.8(6) . .
N3 C7 C12 N1 0.1(3) . .
C8 C7 C12 N1 179.3(3) . .
N3 C7 C12 C11 179.8(3) . .
C8 C7 C12 C11 -0.9(4) . .
C10 C11 C12 N1 -179.2(3) . .
C10 C11 C12 C7 1.1(5) . .
C7 C12 N1 N2 -0.3(3) . .
C11 C12 N1 N2 179.9(3) . .
C7 C12 N1 Zr1 -178.04(17) . .
C11 C12 N1 Zr1 2.2(5) . .
C12 N1 N2 N3 0.5(3) . .
Zr1 N1 N2 N3 178.49(15) . .
C12 N1 N2 C6 -177.8(2) . .
Zr1 N1 N2 C6 0.2(3) . .
C5 C6 N2 N3 29.8(3) . .
C1 C6 N2 N3 -147.6(2) . .
C5 C6 N2 N1 -152.0(2) . .
C1 C6 N2 N1 30.6(3) . .
N1 N2 N3 C7 -0.5(3) . .
C6 N2 N3 C7 177.8(2) . .
C12 C7 N3 N2 0.2(3) . .
C8 C7 N3 N2 -178.9(3) . .
C2 C1 O1 Zr1 120.9(2) . .
C6 C1 O1 Zr1 -59.6(3) . .
C2 C1 O1 Zr1 -92.4(3) . 7_566
C6 C1 O1 Zr1 87.1(3) . 7_566
C14 C13 O2 Zr1 88.9(8) . .
C15 C13 O2 Zr1 -33.3(10) . .
C18 C16 O3 Zr1 -56.2(5) . .
C17 C16 O3 Zr1 68.3(6) . .
C20 C19 O4 Zr1 79(2) . .
C21 C19 O4 Zr1 -154.8(16) . .
C19 O4 Zr1 O3 -144.9(19) . .
C19 O4 Zr1 O2 -39.3(19) . .
C19 O4 Zr1 O1 117.1(19) . .
C19 O4 Zr1 O1 95.1(19) . 7_566
C19 O4 Zr1 N1 46.3(19) . .
C16 O3 Zr1 O4 1.5(4) . .
C16 O3 Zr1 O2 -106.3(4) . .
C16 O3 Zr1 O1 93.3(4) . .
C16 O3 Zr1 O1 162.3(4) . 7_566
C16 O3 Zr1 N1 110.0(5) . .
C13 O2 Zr1 O4 -86.3(8) . .
C13 O2 Zr1 O3 17.5(8) . .
C13 O2 Zr1 O1 152.2(7) . .
C13 O2 Zr1 O1 109.4(8) . 7_566
C13 O2 Zr1 N1 -169.4(8) . .
C1 O1 Zr1 O4 -21.59(18) . .
Zr1 O1 Zr1 O4 -171.25(9) 7_566 .
C1 O1 Zr1 O3 -121.60(17) . .
Zr1 O1 Zr1 O3 88.74(9) 7_566 .
C1 O1 Zr1 O2 102.9(2) . .
Zr1 O1 Zr1 O2 -46.74(19) 7_566 .
C1 O1 Zr1 O1 149.7(2) . 7_566
Zr1 O1 Zr1 O1 0.0 7_566 7_566
C1 O1 Zr1 N1 61.94(17) . .
Zr1 O1 Zr1 N1 -87.72(9) 7_566 .
N2 N1 Zr1 O4 57.65(19) . .
C12 N1 Zr1 O4 -125.0(3) . .
N2 N1 Zr1 O3 -52.4(5) . .
C12 N1 Zr1 O3 124.9(4) . .
N2 N1 Zr1 O2 163.1(2) . .
C12 N1 Zr1 O2 -19.6(3) . .
N2 N1 Zr1 O1 -34.86(18) . .
C12 N1 Zr1 O1 142.4(3) . .
N2 N1 Zr1 O1 -105.52(19) . 7_566
C12 N1 Zr1 O1 71.8(2) . 7_566
