#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/88/7218896.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_7218896
loop_
_publ_author_name
'Ou, Hsiu-Wei'
'Chiang, Michael, Y.'
'Vandavasi, Jaya Kishore'
'Lu, Wei-Yi'
'Chen, Yen-Jen'
'Tseng, Hsi-Ching'
'Lai, Yi-Chun'
'Chen, Hsuan-Ying'
_publ_section_title
;
 Comparative Study of Ring-Opening Polymerization of L-Lactide and
 ε-Caprolactone Using Zirconium Hexadentate Bis(aminophenolate) Complexes
 as Catalysts
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA13236J
_journal_year                    2014
_chemical_formula_moiety         'C28.08 H35.05 N O2 S Zr0.50'
_chemical_formula_sum            'C28.08 H35.05 N O2 S Zr0.5'
_chemical_formula_weight         496.19
_chemical_name_systematic        LThZr(OBn)2
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_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_block_doi                 10.5517/cc1371bq
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-18 deposited with the CCDC.
2014-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.017(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2870(5)
_cell_length_b                   11.7537(4)
_cell_length_c                   24.4960(8)
_cell_measurement_reflns_used    5524
_cell_measurement_temperature    112.8(2)
_cell_measurement_theta_max      29.1064
_cell_measurement_theta_min      2.8226
_cell_volume                     5261.9(3)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) 
(compiled Oct 27 2011,15:02:11) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      112.8(2)
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16490
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97841
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallel
_exptl_crystal_F_000             2100
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6178
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0415
_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)+(0.0510P)²+8.0822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                5346
_reflns_number_total             6178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra13236j1.cif
_cod_data_source_block           obbszr
_cod_original_formula_sum        'C28.08 H35.05 N O2 S Zr0.50'
_cod_database_code               7218896
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr Zr 0.5000 0.77270(2) 0.7500 0.01367(9) Uani 1 2 d S . .
O1 O 0.46268(7) 0.74957(12) 0.82675(6) 0.0173(3) Uani 1 1 d . . .
O2 O 0.42130(8) 0.87217(13) 0.72469(6) 0.0211(3) Uani 1 1 d . . .
N1 N 0.42127(9) 0.60352(15) 0.73894(6) 0.0148(3) Uani 1 1 d . . .
C1 C 0.41780(10) 0.68934(17) 0.85806(8) 0.0153(4) Uani 1 1 d . . .
C2 C 0.42216(11) 0.69462(18) 0.91582(8) 0.0167(4) Uani 1 1 d . . .
C3 C 0.37521(11) 0.62380(18) 0.94433(8) 0.0186(4) Uani 1 1 d . . .
H3A H 0.3780 0.6261 0.9823 0.022 Uiso 1 1 calc R . .
C4 C 0.32451(11) 0.55006(18) 0.91948(8) 0.0171(4) Uani 1 1 d . A .
C5 C 0.32016(10) 0.55040(17) 0.86253(8) 0.0163(4) Uani 1 1 d . . .
H5A H 0.2864 0.5032 0.8445 0.020 Uiso 1 1 calc R . .
C6 C 0.36499(10) 0.61948(17) 0.83196(8) 0.0146(4) Uani 1 1 d . . .
C7 C 0.35367(10) 0.62211(19) 0.77067(8) 0.0169(4) Uani 1 1 d . . .
H7A H 0.3181 0.5641 0.7602 0.020 Uiso 1 1 calc R . .
H7B H 0.3329 0.6952 0.7603 0.020 Uiso 1 1 calc R . .
C8 C 0.46077(10) 0.50019(17) 0.75868(8) 0.0167(4) Uani 1 1 d . . .
H8A H 0.4361 0.4330 0.7442 0.020 Uiso 1 1 calc R . .
H8B H 0.4598 0.4970 0.7982 0.020 Uiso 1 1 calc R . .
C9 C 0.39937(11) 0.59557(19) 0.67905(8) 0.0186(4) Uani 1 1 d . . .
H9A H 0.3755 0.6663 0.6685 0.022 Uiso 1 1 calc R . .
H9B H 0.4437 0.5900 0.6586 0.022 Uiso 1 1 calc R . .
C14 C 0.47377(12) 0.7786(2) 0.94660(8) 0.0229(5) Uani 1 1 d . . .
C15 C 0.55332(13) 0.7636(3) 0.93012(10) 0.0401(7) Uani 1 1 d . . .
H15A H 0.5562 0.7728 0.8913 0.060 Uiso 1 1 calc R . .
H15B H 0.5701 0.6889 0.9404 0.060 Uiso 1 1 calc R . .
H15C H 0.5835 0.8197 0.9484 0.060 Uiso 1 1 calc R . .
C16 C 0.44937(16) 0.9000(2) 0.93289(10) 0.0373(6) Uani 1 1 d . . .
H16A H 0.4504 0.9116 0.8941 0.056 Uiso 1 1 calc R . .
H16B H 0.4818 0.9531 0.9511 0.056 Uiso 1 1 calc R . .
H16C H 0.4005 0.9117 0.9449 0.056 Uiso 1 1 calc R . .
C17 C 0.47184(14) 0.7636(2) 1.00879(9) 0.0317(6) Uani 1 1 d . . .
H17A H 0.4227 0.7739 1.0204 0.048 Uiso 1 1 calc R . .
H17B H 0.5032 0.8190 1.0264 0.048 Uiso 1 1 calc R . .
H17C H 0.4884 0.6886 1.0185 0.048 Uiso 1 1 calc R . .
C18 C 0.27375(12) 0.4751(2) 0.95288(9) 0.0235(5) Uani 1 1 d . . .
C19 C 0.2585(2) 0.3615(3) 0.92581(14) 0.0618(10) Uani 1 1 d . A .
H19A H 0.2260 0.3722 0.8946 0.093 Uiso 1 1 calc R . .
H19B H 0.2362 0.3114 0.9513 0.093 Uiso 1 1 calc R . .
H19C H 0.3036 0.3289 0.9144 0.093 Uiso 1 1 calc R . .
C20 C 0.1948(2) 0.5336(4) 0.9512(2) 0.0352(10) Uani 0.688(6) 1 d P A .
H20A H 0.2073 0.5899 0.9247 0.053 Uiso 0.688(6) 1 calc PR A 2
H20B H 0.1441 0.5412 0.9595 0.053 Uiso 0.688(6) 1 calc PR A 2
H20C H 0.2033 0.4591 0.9367 0.053 Uiso 0.688(6) 1 calc PR A 2
C20' C 0.2188(5) 0.5421(9) 0.9775(5) 0.0352(10) Uani 0.312(6) 1 d P A 2
H20D H 0.2149 0.6196 0.9895 0.053 Uiso 0.312(6) 1 calc PR A 2
H20E H 0.2688 0.5254 0.9702 0.053 Uiso 0.312(6) 1 calc PR A 2
H20F H 0.2023 0.4921 1.0055 0.053 Uiso 0.312(6) 1 calc PR A 2
C21 C 0.2964(3) 0.4661(5) 1.01339(17) 0.0438(12) Uani 0.661(6) 1 d P A 1
H21A H 0.2653 0.5138 1.0344 0.066 Uiso 0.661(6) 1 calc PR A 1
H21B H 0.3463 0.4903 1.0187 0.066 Uiso 0.661(6) 1 calc PR A 1
H21C H 0.2918 0.3886 1.0252 0.066 Uiso 0.661(6) 1 calc PR A 1
C21' C 0.3287(6) 0.4160(10) 0.9976(4) 0.0438(12) Uani 0.339(6) 1 d P A 2
H21D H 0.3719 0.3906 0.9802 0.066 Uiso 0.339(6) 1 calc PR A 2
H21E H 0.3048 0.3521 1.0137 0.066 Uiso 0.339(6) 1 calc PR A 2
H21F H 0.3419 0.4702 1.0256 0.066 Uiso 0.339(6) 1 calc PR A 2
C22 C 0.37175(15) 0.9591(2) 0.71474(11) 0.0376(6) Uani 1 1 d . . .
H22A H 0.3227 0.9287 0.7176 0.045 Uiso 1 1 calc R . .
H22B H 0.3766 0.9851 0.6775 0.045 Uiso 1 1 calc R . .
C23 C 0.37997(13) 1.0600(2) 0.75239(10) 0.0274(5) Uani 1 1 d . . .
C24 C 0.42671(16) 1.0598(2) 0.79840(10) 0.0363(6) Uani 1 1 d . . .
H24A H 0.4555 0.9962 0.8062 0.044 Uiso 1 1 calc R . .
C25 C 0.43067(18) 1.1534(2) 0.83267(11) 0.0437(7) Uani 1 1 d . . .
H25A H 0.4619 1.1522 0.8634 0.052 Uiso 1 1 calc R . .
C26 C 0.38851(18) 1.2486(2) 0.82149(13) 0.0459(8) Uani 1 1 d . . .
H26A H 0.3912 1.3114 0.8446 0.055 Uiso 1 1 calc R . .
C27 C 0.34215(16) 1.2496(2) 0.77552(15) 0.0457(8) Uani 1 1 d . . .
H27A H 0.3135 1.3133 0.7676 0.055 Uiso 1 1 calc R . .
C28 C 0.33839(13) 1.1567(2) 0.74164(12) 0.0354(6) Uani 1 1 d . . .
H28A H 0.3073 1.1586 0.7108 0.043 Uiso 1 1 calc R . .
S1 S 0.38133(5) 0.37803(8) 0.63603(3) 0.0378(5) Uani 0.688(18) 1 d P . .
S1C C 0.38133(5) 0.37803(8) 0.63603(3) 0.0378(5) Uani 0.35(6) 1 d P . .
H1C H 0.4299 0.3597 0.6302 0.045 Uiso 0.35 1 calc P . .
C11 C 0.26790(7) 0.48901(15) 0.66040(5) 0.0418(8) Uani 0.65(6) 1 d P . .
H11 H 0.2381 0.5470 0.6728 0.050 Uiso 0.65 1 calc P . .
C11S S 0.26790(7) 0.48901(15) 0.66040(5) 0.0418(8) Uani 0.313(19) 1 d P . .
C12 C 0.3301(7) 0.3130(11) 0.6215(5) 0.044(2) Uani 0.379(10) 1 d P . .
H12 H 0.2920 0.2647 0.6106 0.053 Uiso 0.379(10) 1 calc PR . .
C12' C 0.2925(6) 0.3217(6) 0.6257(2) 0.044(2) Uani 0.637(12) 1 d P . .
C13 C 0.2417(4) 0.3980(6) 0.6418(2) 0.0397(18) Uani 0.668(14) 1 d P . .
H13 H 0.2222 0.3303 0.6280 0.048 Uiso 0.668(14) 1 calc PR . .
C13' C 0.2660(9) 0.3503(16) 0.6320(6) 0.0397(18) Uani 0.343(15) 1 d P . .
C10 C 0.3503(3) 0.5002(6) 0.66170(13) 0.0244(12) Uani 0.94(3) 1 d P . .
C10' C 0.366(2) 0.461(5) 0.6569(13) 0.0244(12) Uani 0.10(2) 1 d P . .
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'
S S 0.1246 0.1234 '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
O2 Zr O2 105.84(9) 2_656 .
O2 Zr O1 93.11(6) 2_656 .
O2 Zr O1 96.11(6) . .
O2 Zr O1 96.10(6) 2_656 2_656
O2 Zr O1 93.11(6) . 2_656
O1 Zr O1 164.69(8) . 2_656
O2 Zr N1 91.56(6) 2_656 2_656
O2 Zr N1 161.06(6) . 2_656
O1 Zr N1 90.24(6) . 2_656
O1 Zr N1 77.34(5) 2_656 2_656
O2 Zr N1 161.06(6) 2_656 .
O2 Zr N1 91.56(6) . .
O1 Zr N1 77.34(5) . .
O1 Zr N1 90.25(6) 2_656 .
N1 Zr N1 72.41(8) 2_656 .
C1 O1 Zr 145.73(13) . .
C22 O2 Zr 167.71(15) . .
C8 N1 C7 110.53(15) . .
C8 N1 C9 112.03(16) . .
C7 N1 C9 108.51(14) . .
C8 N1 Zr 110.39(11) . .
C7 N1 Zr 108.33(12) . .
C9 N1 Zr 106.90(12) . .
O1 C1 C6 118.17(17) . .
O1 C1 C2 122.21(18) . .
C6 C1 C2 119.62(18) . .
C3 C2 C1 117.30(18) . .
C3 C2 C14 120.77(18) . .
C1 C2 C14 121.87(18) . .
C4 C3 C2 124.21(18) . .
C4 C3 H3A 117.9 . .
C2 C3 H3A 117.9 . .
C3 C4 C5 116.68(19) . .
C3 C4 C18 121.95(18) . .
C5 C4 C18 121.33(18) . .
C6 C5 C4 121.75(18) . .
C6 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
C5 C6 C1 120.33(18) . .
C5 C6 C7 119.01(17) . .
C1 C6 C7 120.60(18) . .
N1 C7 C6 115.23(15) . .
N1 C7 H7A 108.5 . .
C6 C7 H7A 108.5 . .
N1 C7 H7B 108.5 . .
C6 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
N1 C8 C8 111.36(13) . 2_656
N1 C8 H8A 109.4 . .
C8 C8 H8A 109.4 2_656 .
N1 C8 H8B 109.4 . .
C8 C8 H8B 109.4 2_656 .
H8A C8 H8B 108.0 . .
C10 C9 N1 117.42(19) . .
C10 C9 H9A 107.9 . .
N1 C9 H9A 107.9 . .
C10 C9 H9B 107.9 . .
N1 C9 H9B 107.9 . .
H9A C9 H9B 107.2 . .
C16 C14 C15 108.8(2) . .
C16 C14 C17 107.96(19) . .
C15 C14 C17 107.66(19) . .
C16 C14 C2 108.71(18) . .
C15 C14 C2 111.52(18) . .
C17 C14 C2 112.10(18) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C20' C18 C19 123.4(5) . .
C20' C18 C21 78.4(5) . .
C19 C18 C21 113.8(3) . .
C20' C18 C4 110.9(4) . .
C19 C18 C4 112.2(2) . .
C21 C18 C4 114.1(2) . .
C20' C18 C20 28.9(4) . .
C19 C18 C20 102.5(3) . .
C21 C18 C20 105.6(3) . .
C4 C18 C20 107.6(2) . .
C20' C18 C21' 112.3(7) . .
C19 C18 C21' 91.1(5) . .
C21 C18 C21' 34.2(4) . .
C4 C18 C21' 103.6(4) . .
C20 C18 C21' 137.8(5) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C20' C20 C18 63.2(8) . .
C20' C20 H20A 109.5 . .
C18 C20 H20A 94.5 . .
C20' C20 H20B 109.5 . .
C18 C20 H20B 155.8 . .
H20A C20 H20B 109.5 . .
C20' C20 H20C 109.5 . .
C18 C20 H20C 57.3 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C20 C20' C18 87.8(10) . .
C20 C20' H20D 109.5 . .
C18 C20' H20D 135.5 . .
C20 C20' H20E 109.5 . .
C18 C20' H20E 28.0 . .
H20D C20' H20E 109.5 . .
C20 C20' H20F 109.5 . .
C18 C20' H20F 102.0 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C18 C21' H21D 109.5 . .
C18 C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C18 C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
O2 C22 C23 115.07(19) . .
O2 C22 H22A 108.5 . .
C23 C22 H22A 108.5 . .
O2 C22 H22B 108.5 . .
C23 C22 H22B 108.5 . .
H22A C22 H22B 107.5 . .
C28 C23 C24 118.2(2) . .
C28 C23 C22 119.1(2) . .
C24 C23 C22 122.6(2) . .
C25 C24 C23 120.5(2) . .
C25 C24 H24A 119.8 . .
C23 C24 H24A 119.8 . .
C26 C25 C24 120.5(3) . .
C26 C25 H25A 119.8 . .
C24 C25 H25A 119.8 . .
C25 C26 C27 119.3(3) . .
C25 C26 H26A 120.4 . .
C27 C26 H26A 120.4 . .
C28 C27 C26 120.1(3) . .
C28 C27 H27A 119.9 . .
C26 C27 H27A 119.9 . .
C27 C28 C23 121.4(3) . .
C27 C28 H28A 119.3 . .
C23 C28 H28A 119.3 . .
C10' S1 C12 116.8(19) . .
C10' S1 C10 6.3(19) . .
C12 S1 C10 111.7(7) . .
C10' S1 C12' 98.0(18) . .
C12 S1 C12' 18.8(7) . .
C10 S1 C12' 93.0(3) . .
C10' S1 C13' 83.4(19) . .
C12 S1 C13' 33.3(10) . .
C10 S1 C13' 78.5(6) . .
C12' S1 C13' 14.5(6) . .
C13 C11 C10 116.8(5) . .
C13 C11 H11 121.6 . .
C10 C11 H11 121.6 . .
S1 C12 C13 103.3(8) . .
S1 C12 H12 180.0 . .
C13 C12 H12 76.7 . .
C13' C12' S1 119.3(15) . .
C11 C13 C12 102.5(4) . .
C11 C13 H13 180.0 . .
C12 C13 H13 77.5 . .
C12' C13' S1 46.2(12) . .
C10' C10 C9 113(4) . .
C10' C10 C11 116(4) . .
C9 C10 C11 131.4(6) . .
C10' C10 S1 13(3) . .
C9 C10 S1 123.0(4) . .
C11 C10 S1 105.6(3) . .
C10 C10' S1 161(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr O2 1.9390(14) 2_656
Zr O2 1.9391(14) .
Zr O1 2.0408(14) .
Zr O1 2.0409(14) 2_656
Zr N1 2.4643(17) 2_656
Zr N1 2.4644(17) .
O1 C1 1.344(2) .
O2 C22 1.381(3) .
N1 C8 1.485(3) .
N1 C7 1.499(2) .
N1 C9 1.510(2) .
C1 C6 1.404(3) .
C1 C2 1.416(3) .
C2 C3 1.400(3) .
C2 C14 1.544(3) .
C3 C4 1.393(3) .
C3 H3A 0.9300 .
C4 C5 1.394(3) .
C4 C18 1.536(3) .
C5 C6 1.391(3) .
C5 H5A 0.9300 .
C6 C7 1.509(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C8 1.511(4) 2_656
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.489(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C14 C16 1.529(4) .
C14 C15 1.533(3) .
C14 C17 1.535(3) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C20' 1.428(10) .
C18 C19 1.512(4) .
C18 C21 1.529(4) .
C18 C20 1.598(5) .
C18 C21' 1.617(10) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C20' 0.774(10) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C20' H20D 0.9600 .
C20' H20E 0.9600 .
C20' H20F 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C21' H21D 0.9600 .
C21' H21E 0.9600 .
C21' H21F 0.9600 .
C22 C23 1.507(4) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C28 1.387(3) .
C23 C24 1.390(3) .
C24 C25 1.385(4) .
C24 H24A 0.9300 .
C25 C26 1.381(4) .
C25 H25A 0.9300 .
C26 C27 1.385(5) .
C26 H26A 0.9300 .
C27 C28 1.371(4) .
C27 H27A 0.9300 .
C28 H28A 0.9300 .
S1 C10' 1.14(7) .
S1 C12 1.251(11) .
S1 C10 1.674(9) .
S1 C12' 1.764(9) .
S1 C13' 2.133(15) .
C11 C13 1.252(6) .
C11 C10 1.512(5) .
C11 H11 0.9300 .
C12 C13 1.979(18) .
C12 H12 0.9300 .
C12' C13' 0.61(2) .
C13 H13 0.9300 .
C10 C10' 0.55(6) .
