#------------------------------------------------------------------------------
#$Date: 2019-11-15 10:54:02 +0200 (Fri, 15 Nov 2019) $
#$Revision: 227873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235121.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_7235121
loop_
_publ_author_name
'Amanda L. Catherall'
'Michael S. Hill'
'Andrew L. Johnson'
'Gabriele Kociok-Kohn'
'Mary F. Mahon'
_publ_section_title
;
 Homoleptic zirconium amidates: single source precursors for the
 aerosol-assisted chemical vapour deposition of ZrO2
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10731
_journal_page_last               10739
_journal_paper_doi               10.1039/C6TC03631G
_journal_volume                  4
_journal_year                    2016
_chemical_absolute_configuration unk
_chemical_formula_sum            'C32 H64 N4 O4 Zr'
_chemical_formula_weight         660.09
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.836(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1357(5)
_cell_length_b                   15.0949(4)
_cell_length_c                   12.2443(3)
_cell_measurement_reflns_used    8965
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.9400
_cell_measurement_theta_min      3.6430
_cell_volume                     3677.44(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6983
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.36
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.256
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.046
_refine_diff_density_max         1.570
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1113P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                5714
_reflns_number_total             6983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-10731.cif
_cod_data_source_block           e14msh6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7235121
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'
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 0.01608(4) 0.24331(2) 0.57769(6) 0.01271(13) Uani 1 1 d . . .
O1 O -0.0079(2) 0.2883(3) 0.4057(3) 0.0160(9) Uani 1 1 d . . .
O2 O 0.0676(2) 0.1213(2) 0.6428(4) 0.0195(9) Uani 1 1 d . . .
O3 O 0.05698(19) 0.3786(2) 0.5820(4) 0.0176(8) Uani 1 1 d . . .
O4 O -0.0544(2) 0.1862(3) 0.6789(4) 0.0208(9) Uani 1 1 d . . .
N1 N -0.0364(2) 0.1527(3) 0.4379(4) 0.0167(10) Uani 1 1 d . . .
N2 N 0.1184(3) 0.2028(3) 0.5341(4) 0.0169(11) Uani 1 1 d . . .
N3 N 0.0667(3) 0.3078(3) 0.7396(4) 0.0162(10) Uani 1 1 d . . .
N4 N -0.0848(3) 0.3109(3) 0.5953(4) 0.0176(11) Uani 1 1 d . . .
C1 C -0.0367(3) 0.2155(4) 0.3654(5) 0.0148(11) Uani 1 1 d . . .
C2 C -0.0647(4) 0.2126(4) 0.2411(5) 0.0249(14) Uani 1 1 d . . .
C3 C -0.0549(4) 0.3033(4) 0.1916(6) 0.0321(15) Uani 1 1 d . . .
H3A H -0.0776 0.3047 0.1148 0.048 Uiso 1 1 calc R . .
H3B H -0.0068 0.3145 0.1936 0.048 Uiso 1 1 calc R . .
H3C H -0.0741 0.3489 0.2344 0.048 Uiso 1 1 calc R . .
C4 C -0.1394(4) 0.1924(5) 0.2211(6) 0.0370(17) Uani 1 1 d . . .
H4A H -0.1628 0.2330 0.2647 0.056 Uiso 1 1 calc R . .
H4B H -0.1468 0.1312 0.2432 0.056 Uiso 1 1 calc R . .
H4C H -0.1569 0.1998 0.1424 0.056 Uiso 1 1 calc R . .
C5 C -0.0256(4) 0.1448(4) 0.1812(6) 0.0324(16) Uani 1 1 d . . .
H5A H -0.0266 0.0867 0.2168 0.049 Uiso 1 1 calc R . .
H5B H 0.0211 0.1643 0.1851 0.049 Uiso 1 1 calc R . .
H5C H -0.0464 0.1402 0.1036 0.049 Uiso 1 1 calc R . .
C6 C -0.0617(3) 0.0616(3) 0.4163(6) 0.0222(13) Uani 1 1 d . . .
H6 H -0.0843 0.0580 0.3377 0.027 Uiso 1 1 calc R . .
C7 C -0.1133(4) 0.0397(5) 0.4914(7) 0.0379(17) Uani 1 1 d . . .
H7A H -0.0914 0.0401 0.5687 0.057 Uiso 1 1 calc R . .
H7B H -0.1323 -0.0191 0.4727 0.057 Uiso 1 1 calc R . .
H7C H -0.1493 0.0840 0.4812 0.057 Uiso 1 1 calc R . .
C8 C -0.0048(4) -0.0039(4) 0.4327(7) 0.0344(17) Uani 1 1 d . . .
H8A H 0.0274 0.0106 0.3829 0.052 Uiso 1 1 calc R . .
H8B H -0.0224 -0.0637 0.4165 0.052 Uiso 1 1 calc R . .
H8C H 0.0178 -0.0011 0.5095 0.052 Uiso 1 1 calc R . .
C9 C 0.1206(3) 0.1305(3) 0.5946(5) 0.0139(10) Uani 1 1 d . . .
C10 C 0.1751(3) 0.0593(4) 0.6139(5) 0.0213(12) Uani 1 1 d . . .
C11 C 0.1536(4) -0.0137(4) 0.6882(6) 0.0353(18) Uani 1 1 d . . .
H11A H 0.1397 0.0131 0.7540 0.053 Uiso 1 1 calc R . .
H11B H 0.1915 -0.0539 0.7106 0.053 Uiso 1 1 calc R . .
H11C H 0.1159 -0.0470 0.6474 0.053 Uiso 1 1 calc R . .
C12 C 0.2405(3) 0.1002(5) 0.6738(6) 0.0325(16) Uani 1 1 d . . .
H12A H 0.2540 0.1494 0.6299 0.049 Uiso 1 1 calc R . .
H12B H 0.2759 0.0551 0.6833 0.049 Uiso 1 1 calc R . .
H12C H 0.2333 0.1221 0.7464 0.049 Uiso 1 1 calc R . .
C13 C 0.1871(4) 0.0160(4) 0.5059(6) 0.0284(14) Uani 1 1 d . . .
H13A H 0.1446 -0.0074 0.4669 0.043 Uiso 1 1 calc R . .
H13B H 0.2195 -0.0324 0.5221 0.043 Uiso 1 1 calc R . .
H13C H 0.2049 0.0602 0.4593 0.043 Uiso 1 1 calc R . .
C14 C 0.1698(4) 0.2311(4) 0.4717(6) 0.0222(13) Uani 1 1 d . . .
H14 H 0.2074 0.1871 0.4833 0.027 Uiso 1 1 calc R . .
C15 C 0.1411(4) 0.2330(5) 0.3485(6) 0.0337(16) Uani 1 1 d . . .
H15A H 0.1329 0.1723 0.3215 0.051 Uiso 1 1 calc R . .
H15B H 0.1733 0.2617 0.3075 0.051 Uiso 1 1 calc R . .
H15C H 0.0988 0.2662 0.3375 0.051 Uiso 1 1 calc R . .
C16 C 0.1979(4) 0.3224(4) 0.5140(7) 0.0361(17) Uani 1 1 d . . .
H16A H 0.1618 0.3665 0.5031 0.054 Uiso 1 1 calc R . .
H16B H 0.2338 0.3403 0.4728 0.054 Uiso 1 1 calc R . .
H16C H 0.2160 0.3182 0.5928 0.054 Uiso 1 1 calc R . .
C17 C 0.0777(3) 0.3805(3) 0.6889(5) 0.0180(12) Uani 1 1 d . . .
C18 C 0.1104(3) 0.4676(4) 0.7357(5) 0.0260(14) Uani 1 1 d . . .
C19 C 0.1113(5) 0.5350(4) 0.6432(6) 0.0394(19) Uani 1 1 d . . .
H19A H 0.1414 0.5142 0.5928 0.059 Uiso 1 1 calc R . .
H19B H 0.1274 0.5921 0.6749 0.059 Uiso 1 1 calc R . .
H19C H 0.0658 0.5419 0.6024 0.059 Uiso 1 1 calc R . .
C20 C 0.0708(4) 0.5075(4) 0.8222(6) 0.0398(19) Uani 1 1 d . . .
H20A H 0.0240 0.5171 0.7884 0.060 Uiso 1 1 calc R . .
H20B H 0.0910 0.5642 0.8484 0.060 Uiso 1 1 calc R . .
H20C H 0.0722 0.4666 0.8847 0.060 Uiso 1 1 calc R . .
C21 C 0.1847(4) 0.4500(5) 0.7898(6) 0.0405(18) Uani 1 1 d . . .
H21A H 0.1854 0.4074 0.8503 0.061 Uiso 1 1 calc R . .
H21B H 0.2053 0.5057 0.8188 0.061 Uiso 1 1 calc R . .
H21C H 0.2099 0.4260 0.7341 0.061 Uiso 1 1 calc R . .
C22 C 0.0831(3) 0.2924(4) 0.8591(5) 0.0238(13) Uani 1 1 d . . .
H22 H 0.1099 0.3439 0.8933 0.029 Uiso 1 1 calc R . .
C23 C 0.1249(5) 0.2096(5) 0.8812(6) 0.047(2) Uani 1 1 d . . .
H23A H 0.1000 0.1590 0.8452 0.071 Uiso 1 1 calc R . .
H23B H 0.1347 0.1991 0.9610 0.071 Uiso 1 1 calc R . .
H23C H 0.1671 0.2168 0.8516 0.071 Uiso 1 1 calc R . .
C24 C 0.0208(4) 0.2847(6) 0.9103(6) 0.0451(19) Uani 1 1 d . . .
H24A H -0.0050 0.3397 0.8984 0.068 Uiso 1 1 calc R . .
H24B H 0.0330 0.2739 0.9898 0.068 Uiso 1 1 calc R . .
H24C H -0.0064 0.2352 0.8763 0.068 Uiso 1 1 calc R . .
C25 C -0.0992(3) 0.2468(3) 0.6581(5) 0.0196(12) Uani 1 1 d . . .
C26 C -0.1636(4) 0.2342(5) 0.7122(7) 0.0330(17) Uani 1 1 d . . .
C27 C -0.1591(4) 0.1483(5) 0.7750(8) 0.047(2) Uani 1 1 d . . .
H27A H -0.1521 0.0995 0.7253 0.070 Uiso 1 1 calc R . .
H27B H -0.2010 0.1386 0.8049 0.070 Uiso 1 1 calc R . .
H27C H -0.1214 0.1509 0.8359 0.070 Uiso 1 1 calc R . .
C28 C -0.1712(4) 0.3113(6) 0.7917(7) 0.0426(19) Uani 1 1 d . . .
H28A H -0.2143 0.3059 0.8191 0.064 Uiso 1 1 calc R . .
H28B H -0.1698 0.3677 0.7525 0.064 Uiso 1 1 calc R . .
H28C H -0.1344 0.3093 0.8542 0.064 Uiso 1 1 calc R . .
C29 C -0.2265(4) 0.2285(6) 0.6164(8) 0.046(2) Uani 1 1 d . . .
H29A H -0.2203 0.1792 0.5669 0.069 Uiso 1 1 calc R . .
H29B H -0.2306 0.2841 0.5744 0.069 Uiso 1 1 calc R . .
H29C H -0.2675 0.2187 0.6489 0.069 Uiso 1 1 calc R . .
C30 C -0.1253(3) 0.3897(4) 0.5591(5) 0.0254(14) Uani 1 1 d . . .
H30 H -0.1679 0.3858 0.5912 0.031 Uiso 1 1 calc R . .
C31 C -0.1435(6) 0.3887(7) 0.4360(7) 0.069(3) Uani 1 1 d . . .
H31A H -0.1025 0.3884 0.4021 0.103 Uiso 1 1 calc R . .
H31B H -0.1701 0.4415 0.4119 0.103 Uiso 1 1 calc R . .
H31C H -0.1700 0.3354 0.4133 0.103 Uiso 1 1 calc R . .
C32 C -0.0899(5) 0.4728(5) 0.6019(11) 0.070(3) Uani 1 1 d . . .
H32A H -0.0881 0.4758 0.6822 0.105 Uiso 1 1 calc R . .
H32B H -0.1143 0.5243 0.5675 0.105 Uiso 1 1 calc R . .
H32C H -0.0441 0.4726 0.5840 0.105 Uiso 1 1 calc R . .
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 Zr1 O4 126.62(17) . .
O1 Zr1 O3 76.24(15) . .
O4 Zr1 O3 128.48(16) . .
O1 Zr1 O2 128.91(16) . .
O4 Zr1 O2 77.08(16) . .
O3 Zr1 O2 127.91(16) . .
O1 Zr1 N2 86.10(17) . .
O4 Zr1 N2 135.14(16) . .
O3 Zr1 N2 84.63(16) . .
O2 Zr1 N2 58.05(16) . .
O1 Zr1 N3 134.34(16) . .
O4 Zr1 N3 85.35(18) . .
O3 Zr1 N3 58.14(16) . .
O2 Zr1 N3 85.42(17) . .
N2 Zr1 N3 91.05(19) . .
O1 Zr1 N4 83.45(17) . .
O4 Zr1 N4 57.89(17) . .
O3 Zr1 N4 85.34(15) . .
O2 Zr1 N4 134.97(17) . .
N2 Zr1 N4 166.96(18) . .
N3 Zr1 N4 90.71(18) . .
O1 Zr1 N1 57.69(15) . .
O4 Zr1 N1 85.67(17) . .
O3 Zr1 N1 133.86(17) . .
O2 Zr1 N1 84.79(16) . .
N2 Zr1 N1 89.68(19) . .
N3 Zr1 N1 167.97(17) . .
N4 Zr1 N1 91.28(17) . .
O1 Zr1 C25 105.87(17) . .
O4 Zr1 C25 28.69(16) . .
O3 Zr1 C25 108.52(15) . .
O2 Zr1 C25 105.77(16) . .
N2 Zr1 C25 163.80(17) . .
N3 Zr1 C25 88.22(19) . .
N4 Zr1 C25 29.20(16) . .
N1 Zr1 C25 87.73(19) . .
O1 Zr1 C17 105.38(16) . .
O4 Zr1 C17 107.80(18) . .
O3 Zr1 C17 29.17(17) . .
O2 Zr1 C17 107.89(17) . .
N2 Zr1 C17 87.79(19) . .
N3 Zr1 C17 28.97(17) . .
N4 Zr1 C17 87.51(17) . .
N1 Zr1 C17 163.03(17) . .
C25 Zr1 C17 99.17(18) . .
O1 Zr1 C1 28.79(16) . .
O4 Zr1 C1 106.92(16) . .
O3 Zr1 C1 105.02(16) . .
O2 Zr1 C1 108.29(17) . .
N2 Zr1 C1 88.21(18) . .
N3 Zr1 C1 163.12(16) . .
N4 Zr1 C1 86.37(18) . .
N1 Zr1 C1 28.91(17) . .
C25 Zr1 C1 97.11(18) . .
C17 Zr1 C1 134.17(17) . .
O1 Zr1 C9 108.90(16) . .
O4 Zr1 C9 105.86(16) . .
O3 Zr1 C9 107.47(14) . .
O2 Zr1 C9 28.78(16) . .
N2 Zr1 C9 29.28(16) . .
N3 Zr1 C9 87.90(16) . .
N4 Zr1 C9 163.75(17) . .
N1 Zr1 C9 86.88(16) . .
C25 Zr1 C9 134.55(17) . .
C17 Zr1 C9 98.87(16) . .
C1 Zr1 C9 99.44(17) . .
C1 O1 Zr1 97.0(3) . .
C9 O2 Zr1 96.8(3) . .
C17 O3 Zr1 96.0(3) . .
C25 O4 Zr1 96.0(4) . .
C1 N1 C6 126.3(5) . .
C1 N1 Zr1 91.6(3) . .
C6 N1 Zr1 142.1(4) . .
C9 N2 C14 125.4(5) . .
C9 N2 Zr1 92.5(4) . .
C14 N2 Zr1 142.1(4) . .
C17 N3 C22 125.6(5) . .
C17 N3 Zr1 91.8(4) . .
C22 N3 Zr1 142.6(4) . .
C25 N4 C30 128.1(6) . .
C25 N4 Zr1 90.3(4) . .
C30 N4 Zr1 141.5(4) . .
N1 C1 O1 113.7(5) . .
N1 C1 C2 128.1(5) . .
O1 C1 C2 118.2(5) . .
N1 C1 Zr1 59.5(3) . .
O1 C1 Zr1 54.2(3) . .
C2 C1 Zr1 172.4(4) . .
C4 C2 C3 107.6(5) . .
C4 C2 C1 111.7(6) . .
C3 C2 C1 108.5(5) . .
C4 C2 C5 110.8(6) . .
C3 C2 C5 107.5(6) . .
C1 C2 C5 110.6(5) . .
N1 C6 C8 110.6(5) . .
N1 C6 C7 110.0(5) . .
C8 C6 C7 110.6(6) . .
O2 C9 N2 112.7(5) . .
O2 C9 C10 118.3(5) . .
N2 C9 C10 129.1(5) . .
O2 C9 Zr1 54.4(2) . .
N2 C9 Zr1 58.3(3) . .
C10 C9 Zr1 172.7(4) . .
C13 C10 C9 111.9(5) . .
C13 C10 C11 107.6(5) . .
C9 C10 C11 109.6(5) . .
C13 C10 C12 110.3(6) . .
C9 C10 C12 109.5(4) . .
C11 C10 C12 107.7(6) . .
N2 C14 C15 109.5(6) . .
N2 C14 C16 110.0(6) . .
C15 C14 C16 112.1(6) . .
N3 C17 O3 114.1(5) . .
N3 C17 C18 129.7(6) . .
O3 C17 C18 116.2(5) . .
N3 C17 Zr1 59.3(3) . .
O3 C17 Zr1 54.8(2) . .
C18 C17 Zr1 171.0(4) . .
C19 C18 C17 110.2(5) . .
C19 C18 C20 108.4(6) . .
C17 C18 C20 110.6(5) . .
C19 C18 C21 107.9(6) . .
C17 C18 C21 109.8(5) . .
C20 C18 C21 109.8(6) . .
N3 C22 C24 110.9(5) . .
N3 C22 C23 110.1(5) . .
C24 C22 C23 110.0(6) . .
O4 C25 N4 115.7(6) . .
O4 C25 C26 115.8(5) . .
N4 C25 C26 128.4(6) . .
O4 C25 Zr1 55.3(3) . .
N4 C25 Zr1 60.4(4) . .
C26 C25 Zr1 171.1(4) . .
C27 C26 C28 109.4(7) . .
C27 C26 C25 109.6(6) . .
C28 C26 C25 110.3(6) . .
C27 C26 C29 108.0(7) . .
C28 C26 C29 111.2(6) . .
C25 C26 C29 108.3(7) . .
N4 C30 C31 109.5(5) . .
N4 C30 C32 111.1(5) . .
C31 C30 C32 113.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.194(4) .
Zr1 O4 2.198(4) .
Zr1 O3 2.200(3) .
Zr1 O2 2.202(4) .
Zr1 N2 2.289(5) .
Zr1 N3 2.301(5) .
Zr1 N4 2.313(5) .
Zr1 N1 2.315(5) .
Zr1 C25 2.659(7) .
Zr1 C17 2.676(6) .
Zr1 C1 2.685(6) .
Zr1 C9 2.690(5) .
O1 C1 1.303(7) .
O2 C9 1.304(7) .
O3 C17 1.312(7) .
O4 C25 1.283(7) .
N1 C1 1.299(7) .
N1 C6 1.476(7) .
N2 C9 1.316(7) .
N2 C14 1.443(9) .
N3 C17 1.297(7) .
N3 C22 1.468(8) .
N4 C25 1.297(8) .
N4 C30 1.471(7) .
C1 C2 1.540(8) .
C2 C4 1.518(10) .
C2 C3 1.523(9) .
C2 C5 1.544(9) .
C6 C8 1.504(8) .
C6 C7 1.526(10) .
C9 C10 1.529(7) .
C10 C13 1.527(9) .
C10 C11 1.533(9) .
C10 C12 1.535(8) .
C14 C15 1.530(10) .
C14 C16 1.548(9) .
C17 C18 1.541(8) .
C18 C19 1.525(9) .
C18 C20 1.543(10) .
C18 C21 1.562(10) .
C22 C24 1.491(10) .
C22 C23 1.508(10) .
C25 C26 1.554(10) .
C26 C27 1.504(11) .
C26 C28 1.540(11) .
C26 C29 1.591(12) .
C30 C31 1.495(11) .
C30 C32 1.497(10) .
