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#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/88/7218897.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_7218897
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         'C60 H76 N2 O4 Zr'
_chemical_formula_sum            'C60 H76 N2 O4 Zr'
_chemical_formula_weight         980.45
_chemical_name_systematic        LBnZr(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/cc1371cr
_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                 92.149(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.3446(4)
_cell_length_b                   11.8436(3)
_cell_length_c                   24.6246(6)
_cell_measurement_reflns_used    8843
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.1506
_cell_measurement_theta_min      2.8044
_cell_volume                     5346.3(2)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.0690
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13661
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) 
(compiled Apr 28 2010,14:27:37) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexgonal
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0337
_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)+(0.0609P)²+2.0600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                4424
_reflns_number_total             5264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra13236j1.cif
_cod_data_source_block           obbzr04
_cod_database_code               7218897
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 0.0000 0.21982(2) 0.7500 0.01109(9) Uani 1 2 d S . .
O1 O -0.03792(6) 0.24160(11) 0.82617(5) 0.0145(3) Uani 1 1 d . . .
O2 O -0.07830(7) 0.12117(11) 0.72441(5) 0.0183(3) Uani 1 1 d . . .
N1 N -0.07818(8) 0.38842(13) 0.73913(6) 0.0123(3) Uani 1 1 d . . .
C1 C -0.08101(9) 0.30385(15) 0.85762(7) 0.0122(4) Uani 1 1 d . . .
C2 C -0.07491(9) 0.30025(16) 0.91491(7) 0.0145(4) Uani 1 1 d . . .
C3 C -0.12022(10) 0.37286(16) 0.94332(7) 0.0166(4) Uani 1 1 d . . .
H3A H -0.1167 0.3713 0.9811 0.020 Uiso 1 1 calc R . .
C4 C -0.17024(9) 0.44724(16) 0.91875(8) 0.0151(4) Uani 1 1 d . A .
C5 C -0.17585(9) 0.44589(16) 0.86236(8) 0.0149(4) Uani 1 1 d . . .
H5A H -0.2090 0.4938 0.8445 0.018 Uiso 1 1 calc R . .
C6 C -0.13305(9) 0.37450(16) 0.83187(7) 0.0129(4) Uani 1 1 d . . .
C7 C -0.14543(9) 0.37094(17) 0.77095(7) 0.0145(4) Uani 1 1 d . . .
H7A H -0.1665 0.2984 0.7610 0.017 Uiso 1 1 calc R . .
H7B H -0.1808 0.4286 0.7605 0.017 Uiso 1 1 calc R . .
C8 C -0.03910(9) 0.49107(16) 0.75866(7) 0.0145(4) Uani 1 1 d . . .
H8A H -0.0399 0.4944 0.7980 0.017 Uiso 1 1 calc R . .
H8B H -0.0638 0.5575 0.7442 0.017 Uiso 1 1 calc R . .
C9 C -0.09974(10) 0.39458(17) 0.67962(7) 0.0156(4) Uani 1 1 d . . .
H9A H -0.0555 0.3956 0.6593 0.019 Uiso 1 1 calc R . .
H9B H -0.1258 0.3258 0.6699 0.019 Uiso 1 1 calc R . .
C10 C -0.14620(10) 0.49330(17) 0.66103(7) 0.0173(4) Uani 1 1 d . . .
C11 C -0.22229(10) 0.48855(19) 0.66123(8) 0.0218(4) Uani 1 1 d . . .
H11A H -0.2451 0.4239 0.6737 0.026 Uiso 1 1 calc R . .
C12 C -0.26410(11) 0.5796(2) 0.64304(9) 0.0291(5) Uani 1 1 d . . .
H12A H -0.3147 0.5763 0.6443 0.035 Uiso 1 1 calc R . .
C13 C -0.23126(12) 0.6747(2) 0.62309(9) 0.0296(5) Uani 1 1 d . . .
H13A H -0.2596 0.7350 0.6104 0.036 Uiso 1 1 calc R . .
C14 C -0.15609(12) 0.68019(19) 0.62196(8) 0.0251(5) Uani 1 1 d . . .
H14A H -0.1337 0.7444 0.6085 0.030 Uiso 1 1 calc R . .
C15 C -0.11404(10) 0.59039(17) 0.64074(8) 0.0200(4) Uani 1 1 d . . .
H15A H -0.0635 0.5949 0.6398 0.024 Uiso 1 1 calc R . .
C16 C -0.02416(10) 0.21606(17) 0.94523(7) 0.0174(4) Uani 1 1 d . . .
C17 C 0.05529(10) 0.2272(2) 0.92824(8) 0.0247(5) Uani 1 1 d . . .
H17A H 0.0574 0.2181 0.8896 0.037 Uiso 1 1 calc R . .
H17B H 0.0845 0.1700 0.9461 0.037 Uiso 1 1 calc R . .
H17C H 0.0736 0.3004 0.9384 0.037 Uiso 1 1 calc R . .
C18 C -0.05000(12) 0.09536(18) 0.93243(8) 0.0257(5) Uani 1 1 d . . .
H18A H -0.0503 0.0832 0.8939 0.039 Uiso 1 1 calc R . .
H18B H -0.0984 0.0851 0.9452 0.039 Uiso 1 1 calc R . .
H18C H -0.0175 0.0424 0.9502 0.039 Uiso 1 1 calc R . .
C19 C -0.02446(12) 0.2315(2) 1.00711(8) 0.0277(5) Uani 1 1 d . . .
H19A H -0.0086 0.3066 1.0163 0.042 Uiso 1 1 calc R . .
H19B H 0.0080 0.1777 1.0243 0.042 Uiso 1 1 calc R . .
H19C H -0.0730 0.2200 1.0194 0.042 Uiso 1 1 calc R . .
C20 C -0.22039(10) 0.52196(18) 0.95245(8) 0.0195(4) Uani 1 1 d . . .
C21 C -0.2962(3) 0.4607(4) 0.9545(2) 0.0347(12) Uani 0.754(11) 1 d P A 1
H21A H -0.3122 0.4392 0.9184 0.052 Uiso 0.754(11) 1 calc PR A 1
H21B H -0.3313 0.5109 0.9695 0.052 Uiso 0.754(11) 1 calc PR A 1
H21C H -0.2914 0.3945 0.9769 0.052 Uiso 0.754(11) 1 calc PR A 1
C22 C -0.1910(3) 0.5400(5) 1.0105(2) 0.0453(15) Uani 0.754(11) 1 d P A 1
H22A H -0.1443 0.5765 1.0099 0.068 Uiso 0.754(11) 1 calc PR A 1
H22B H -0.1858 0.4683 1.0285 0.068 Uiso 0.754(11) 1 calc PR A 1
H22C H -0.2242 0.5865 1.0297 0.068 Uiso 0.754(11) 1 calc PR A 1
C23 C -0.2348(7) 0.6373(10) 0.9254(7) 0.0430(19) Uani 0.754(11) 1 d P A 1
H23A H -0.1901 0.6791 0.9246 0.065 Uiso 0.754(11) 1 calc PR A 1
H23B H -0.2696 0.6786 0.9458 0.065 Uiso 0.754(11) 1 calc PR A 1
H23C H -0.2539 0.6261 0.8890 0.065 Uiso 0.754(11) 1 calc PR A 1
C21' C -0.2758(8) 0.4520(13) 0.9769(7) 0.0347(12) Uani 0.246(11) 1 d P A 2
H21D H -0.2583 0.4272 1.0121 0.052 Uiso 0.246(11) 1 calc PR A 2
H21E H -0.2858 0.3876 0.9541 0.052 Uiso 0.246(11) 1 calc PR A 2
H21F H -0.3196 0.4953 0.9804 0.052 Uiso 0.246(11) 1 calc PR A 2
C22' C -0.1697(9) 0.5788(16) 0.9974(7) 0.0453(15) Uani 0.246(11) 1 d P A 2
H22D H -0.1268 0.6079 0.9812 0.068 Uiso 0.246(11) 1 calc PR A 2
H22E H -0.1559 0.5239 1.0245 0.068 Uiso 0.246(11) 1 calc PR A 2
H22F H -0.1955 0.6395 1.0140 0.068 Uiso 0.246(11) 1 calc PR A 2
C23' C -0.248(2) 0.618(3) 0.921(2) 0.0430(19) Uani 0.246(11) 1 d P A 2
H23D H -0.2083 0.6703 0.9157 0.065 Uiso 0.246(11) 1 calc PR A 2
H23E H -0.2851 0.6554 0.9406 0.065 Uiso 0.246(11) 1 calc PR A 2
H23F H -0.2670 0.5930 0.8866 0.065 Uiso 0.246(11) 1 calc PR A 2
C24 C -0.12953(12) 0.0369(2) 0.71484(9) 0.0319(5) Uani 1 1 d . . .
H24A H -0.1269 0.0125 0.6774 0.038 Uiso 1 1 calc R . .
H24B H -0.1777 0.0685 0.7193 0.038 Uiso 1 1 calc R . .
C25 C -0.12091(11) -0.06496(18) 0.75109(9) 0.0243(5) Uani 1 1 d . . .
C26 C -0.16222(11) -0.16075(19) 0.73918(10) 0.0316(5) Uani 1 1 d . . .
H26A H -0.1933 -0.1612 0.7085 0.038 Uiso 1 1 calc R . .
C27 C -0.15804(13) -0.2551(2) 0.77192(12) 0.0384(6) Uani 1 1 d . . .
H27A H -0.1863 -0.3182 0.7634 0.046 Uiso 1 1 calc R . .
C28 C -0.11197(15) -0.2558(2) 0.81726(12) 0.0408(7) Uani 1 1 d . . .
H28A H -0.1091 -0.3192 0.8395 0.049 Uiso 1 1 calc R . .
C29 C -0.06979(15) -0.1613(2) 0.82977(10) 0.0392(6) Uani 1 1 d . . .
H29A H -0.0384 -0.1615 0.8603 0.047 Uiso 1 1 calc R . .
C30 C -0.07444(13) -0.06664(19) 0.79656(9) 0.0314(5) Uani 1 1 d . . .
H30A H -0.0460 -0.0036 0.8050 0.038 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
O2 Zr O2 105.87(8) 2_556 .
O2 Zr O1 92.94(5) 2_556 .
O2 Zr O1 95.80(5) . .
O2 Zr O1 95.80(5) 2_556 2_556
O2 Zr O1 92.94(5) . 2_556
O1 Zr O1 165.49(7) . 2_556
O2 Zr N1 160.69(5) 2_556 .
O2 Zr N1 91.83(5) . .
O1 Zr N1 77.33(5) . .
O1 Zr N1 90.85(5) 2_556 .
O2 Zr N1 91.83(5) 2_556 2_556
O2 Zr N1 160.69(5) . 2_556
O1 Zr N1 90.85(5) . 2_556
O1 Zr N1 77.33(5) 2_556 2_556
N1 Zr N1 71.94(7) . 2_556
C1 O1 Zr 145.60(11) . .
C24 O2 Zr 168.36(14) . .
C8 N1 C7 109.93(13) . .
C8 N1 C9 112.48(14) . .
C7 N1 C9 108.90(13) . .
C8 N1 Zr 110.88(10) . .
C7 N1 Zr 108.52(11) . .
C9 N1 Zr 105.98(10) . .
O1 C1 C6 118.08(16) . .
O1 C1 C2 122.13(16) . .
C6 C1 C2 119.78(16) . .
C3 C2 C1 117.01(16) . .
C3 C2 C16 121.01(16) . .
C1 C2 C16 121.89(16) . .
C4 C3 C2 124.37(17) . .
C4 C3 H3A 117.8 . .
C2 C3 H3A 117.8 . .
C5 C4 C3 116.72(16) . .
C5 C4 C20 121.44(17) . .
C3 C4 C20 121.73(16) . .
C4 C5 C6 121.60(17) . .
C4 C5 H5A 119.2 . .
C6 C5 H5A 119.2 . .
C5 C6 C1 120.42(16) . .
C5 C6 C7 119.08(16) . .
C1 C6 C7 120.46(16) . .
N1 C7 C6 114.78(14) . .
N1 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
N1 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.5 . .
N1 C8 C8 111.16(11) . 2_556
N1 C8 H8A 109.4 . .
C8 C8 H8A 109.4 2_556 .
N1 C8 H8B 109.4 . .
C8 C8 H8B 109.4 2_556 .
H8A C8 H8B 108.0 . .
C10 C9 N1 117.26(15) . .
C10 C9 H9A 108.0 . .
N1 C9 H9A 108.0 . .
C10 C9 H9B 108.0 . .
N1 C9 H9B 108.0 . .
H9A C9 H9B 107.2 . .
C15 C10 C11 118.10(18) . .
C15 C10 C9 120.43(16) . .
C11 C10 C9 121.41(18) . .
C12 C11 C10 120.51(19) . .
C12 C11 H11A 119.7 . .
C10 C11 H11A 119.7 . .
C13 C12 C11 120.47(19) . .
C13 C12 H12A 119.8 . .
C11 C12 H12A 119.8 . .
C12 C13 C14 119.7(2) . .
C12 C13 H13A 120.1 . .
C14 C13 H13A 120.1 . .
C15 C14 C13 120.1(2) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C14 C15 C10 121.06(18) . .
C14 C15 H15A 119.5 . .
C10 C15 H15A 119.5 . .
C17 C16 C19 107.38(16) . .
C17 C16 C18 108.21(17) . .
C19 C16 C18 107.60(17) . .
C17 C16 C2 112.05(15) . .
C19 C16 C2 112.32(16) . .
C18 C16 C2 109.11(16) . .
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 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C23' C20 C21' 115.7(17) . .
C23' C20 C22 119.3(19) . .
C21' C20 C22 85.4(6) . .
C23' C20 C23 12.5(19) . .
C21' C20 C23 124.9(7) . .
C22 C20 C23 109.3(6) . .
C23' C20 C4 111(2) . .
C21' C20 C4 109.6(6) . .
C22 C20 C4 112.8(2) . .
C23 C20 C4 111.9(6) . .
C23' C20 C22' 102.6(18) . .
C21' C20 C22' 110.9(8) . .
C22 C20 C22' 25.8(6) . .
C23 C20 C22' 90.7(8) . .
C4 C20 C22' 106.0(6) . .
C23' C20 C21 95.4(15) . .
C21' C20 C21 24.9(6) . .
C22 C20 C21 108.5(3) . .
C23 C20 C21 106.6(4) . .
C4 C20 C21 107.4(2) . .
C22' C20 C21 132.6(6) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C21' H21D 109.5 . .
C20 C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C20 C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
C20 C22' H22D 109.5 . .
C20 C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C20 C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
C20 C23' H23D 109.5 . .
C20 C23' H23E 109.5 . .
H23D C23' H23E 109.5 . .
C20 C23' H23F 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
O2 C24 C25 114.90(18) . .
O2 C24 H24A 108.5 . .
C25 C24 H24A 108.5 . .
O2 C24 H24B 108.5 . .
C25 C24 H24B 108.5 . .
H24A C24 H24B 107.5 . .
C30 C25 C26 118.3(2) . .
C30 C25 C24 122.69(19) . .
C26 C25 C24 119.0(2) . .
C27 C26 C25 121.4(2) . .
C27 C26 H26A 119.3 . .
C25 C26 H26A 119.3 . .
C28 C27 C26 119.9(2) . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C27 C28 C29 119.8(2) . .
C27 C28 H28A 120.1 . .
C29 C28 H28A 120.1 . .
C30 C29 C28 119.9(3) . .
C30 C29 H29A 120.0 . .
C28 C29 H29A 120.0 . .
C25 C30 C29 120.7(2) . .
C25 C30 H30A 119.6 . .
C29 C30 H30A 119.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr O2 1.9384(13) 2_556
Zr O2 1.9384(13) .
Zr O1 2.0412(12) .
Zr O1 2.0412(12) 2_556
Zr N1 2.4672(15) .
Zr N1 2.4673(15) 2_556
O1 C1 1.347(2) .
O2 C24 1.385(2) .
N1 C8 1.482(2) .
N1 C7 1.500(2) .
N1 C9 1.505(2) .
C1 C6 1.403(3) .
C1 C2 1.412(2) .
C2 C3 1.401(3) .
C2 C16 1.538(3) .
C3 C4 1.394(3) .
C3 H3A 0.9300 .
C4 C5 1.389(3) .
C4 C20 1.541(3) .
C5 C6 1.393(2) .
C5 H5A 0.9300 .
C6 C7 1.510(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C8 1.512(3) 2_556
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.508(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.394(3) .
C10 C11 1.397(3) .
C11 C12 1.388(3) .
C11 H11A 0.9300 .
C12 C13 1.377(3) .
C12 H12A 0.9300 .
C13 C14 1.382(3) .
C13 H13A 0.9300 .
C14 C15 1.383(3) .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 C17 1.537(3) .
C16 C19 1.535(3) .
C16 C18 1.535(3) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C23' 1.45(5) .
C20 C21' 1.458(14) .
C20 C22 1.524(5) .
C20 C23 1.538(15) .
C20 C22' 1.570(17) .
C20 C21 1.571(5) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C21' H21D 0.9600 .
C21' H21E 0.9600 .
C21' H21F 0.9600 .
C22' H22D 0.9600 .
C22' H22E 0.9600 .
C22' H22F 0.9600 .
C23' H23D 0.9600 .
C23' H23E 0.9600 .
C23' H23F 0.9600 .
C24 C25 1.505(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C30 1.382(3) .
C25 C26 1.390(3) .
C26 C27 1.378(4) .
C26 H26A 0.9300 .
C27 C28 1.375(4) .
C27 H27A 0.9300 .
C28 C29 1.388(4) .
C28 H28A 0.9300 .
C29 C30 1.389(3) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139199538
