#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/18/4321849.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_4321849
loop_
_publ_author_name
'William J. Evans'
'Mohammad A. Ansari'
'Joseph W. Ziller'
_publ_section_title
;
 Synthesis of Zirconium Aryloxide Complexes Containing Pendent Vinyl
 Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1160
_journal_page_last               1164
_journal_paper_doi               10.1021/ic981201v
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C75 H109 N O13 Zr2'
_chemical_formula_weight         1415.07
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                99.75(3)
_cell_angle_beta                 104.01(3)
_cell_angle_gamma                91.60(3)
_cell_formula_units_Z            2
_cell_length_a                   12.222(2)
_cell_length_b                   14.161(3)
_cell_length_c                   22.540(5)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    158
_cell_measurement_theta_max      9.99
_cell_measurement_theta_min      3.44
_cell_volume                     3720.7(14)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        CARESS
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      158
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7309
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_interval_count 99
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    none
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         6915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_obs          0.0660
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0909P)²+19.8355P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1859
_refine_ls_wR_factor_obs         0.1614
_reflns_number_observed          5041
_reflns_number_total             6915
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981201v_2.cif
_cod_data_source_block           maa26
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+19.8355P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0909P)^2^+19.8355P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3720.7(13)
_cod_database_code               4321849
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zr1 Zr 0.08451(7) 0.31325(6) 0.18380(4) 0.0354(3) Uani 1 d . .
Zr2 Zr 0.14234(7) 0.25000(6) 0.31775(4) 0.0307(3) Uani 1 d . .
O1 O 0.1733(5) 0.2643(4) 0.1244(3) 0.048(2) Uani 1 d . .
O2 O 0.0992(5) 0.4510(4) 0.1791(3) 0.046(2) Uani 1 d . .
O9 O 0.2013(5) 0.3490(4) 0.3922(3) 0.0372(15) Uani 1 d . .
O3 O -0.0684(5) 0.2825(4) 0.1283(3) 0.042(2) Uani 1 d . .
O7 O 0.0235(5) 0.1896(4) 0.3479(3) 0.0373(15) Uani 1 d . .
O8 O 0.2582(5) 0.1563(4) 0.3355(3) 0.039(2) Uani 1 d . .
O4 O 0.0602(4) 0.1831(4) 0.2215(2) 0.0335(14) Uani 1 d . .
O6 O 0.2364(4) 0.3049(4) 0.2578(2) 0.0314(14) Uani 1 d . .
O5 O 0.0422(4) 0.3563(4) 0.2733(3) 0.0344(14) Uani 1 d . .
C1 C 0.2270(7) 0.2405(9) 0.0778(5) 0.051(3) Uani 1 d . .
C2 C 0.2537(8) 0.1472(9) 0.0642(5) 0.060(3) Uani 1 d . .
C3 C 0.3056(8) 0.1232(9) 0.0160(6) 0.066(3) Uani 1 d . .
H3A H 0.3274(8) 0.0596(9) 0.0067(6) 0.080 Uiso 1 calc R .
C4 C 0.3265(9) 0.1897(13) -0.0186(6) 0.080(4) Uani 1 d . .
H4A H 0.3593(9) 0.1718(13) -0.0526(6) 0.096 Uiso 1 calc R .
C5 C 0.2988(9) 0.2824(11) -0.0031(5) 0.073(4) Uani 1 d . .
H5A H 0.3148(9) 0.3287(11) -0.0264(5) 0.087 Uiso 1 calc R .
C6 C 0.2490(8) 0.3105(9) 0.0446(5) 0.058(3) Uani 1 d . .
C7 C 0.2246(9) 0.0723(8) 0.0989(5) 0.071(3) Uani 1 d . .
H7A H 0.2502(9) 0.0105(8) 0.0827(5) 0.107 Uiso 1 calc R .
H7B H 0.1426(9) 0.0662(8) 0.0935(5) 0.107 Uiso 1 calc R .
H7C H 0.2621(9) 0.0914(8) 0.1432(5) 0.107 Uiso 1 calc R .
C8 C 0.2184(10) 0.4114(9) 0.0616(5) 0.074(3) Uani 1 d . .
H8A H 0.1839(10) 0.4161(9) 0.0969(5) 0.111 Uiso 1 calc R .
H8B H 0.1645(10) 0.4289(9) 0.0259(5) 0.111 Uiso 1 calc R .
H8C H 0.2867(10) 0.4552(9) 0.0730(5) 0.111 Uiso 1 calc R .
C9 C 0.1043(8) 0.5411(7) 0.1666(4) 0.042(2) Uani 1 d . .
C10 C 0.0139(9) 0.5688(8) 0.1223(5) 0.054(3) Uani 1 d . .
C11 C 0.0210(10) 0.6581(8) 0.1084(5) 0.065(3) Uani 1 d . .
H11A H -0.0378(10) 0.6764(8) 0.0773(5) 0.077 Uiso 1 calc R .
C12 C 0.1131(11) 0.7234(8) 0.1389(6) 0.068(3) Uani 1 d . .
H12A H 0.1159(11) 0.7862(8) 0.1295(6) 0.081 Uiso 1 calc R .
C13 C 0.1994(9) 0.6959(7) 0.1825(5) 0.056(3) Uani 1 d . .
H13A H 0.2622(9) 0.7404(7) 0.2030(5) 0.067 Uiso 1 calc R .
C14 C 0.1972(8) 0.6050(7) 0.1973(5) 0.048(3) Uani 1 d . .
C15 C -0.0860(9) 0.4981(9) 0.0895(5) 0.078(4) Uani 1 d . .
H15A H -0.0762(9) 0.4380(9) 0.1057(5) 0.117 Uiso 1 calc R .
H15B H -0.0911(9) 0.4852(9) 0.0448(5) 0.117 Uiso 1 calc R .
H15C H -0.1556(9) 0.5252(9) 0.0967(5) 0.117 Uiso 1 calc R .
C16 C 0.2914(9) 0.5751(7) 0.2454(5) 0.064(3) Uani 1 d . .
H16A H 0.2745(9) 0.5087(7) 0.2492(5) 0.097 Uiso 1 calc R .
H16B H 0.2989(9) 0.6175(7) 0.2855(5) 0.097 Uiso 1 calc R .
H16C H 0.3624(9) 0.5796(7) 0.2327(5) 0.097 Uiso 1 calc R .
C17 C -0.1666(8) 0.2511(7) 0.0857(5) 0.045(3) Uani 1 d . .
C18 C -0.1650(8) 0.2053(7) 0.0260(5) 0.048(3) Uani 1 d . .
C19 C -0.2663(9) 0.1732(8) -0.0160(5) 0.060(3) Uani 1 d . .
H19A H -0.2664(9) 0.1430(8) -0.0570(5) 0.072 Uiso 1 calc R .
C20 C -0.3682(10) 0.1840(8) 0.0001(6) 0.070(3) Uani 1 d . .
H20A H -0.4369(10) 0.1582(8) -0.0289(6) 0.084 Uiso 1 calc R .
C21 C -0.3697(8) 0.2322(8) 0.0584(5) 0.058(3) Uani 1 d . .
H21A H -0.4400(8) 0.2413(8) 0.0688(5) 0.069 Uiso 1 calc R .
C22 C -0.2692(8) 0.2678(7) 0.1025(5) 0.047(3) Uani 1 d . .
C23 C -0.0543(8) 0.1891(8) 0.0100(5) 0.061(3) Uani 1 d . .
H23A H 0.0076(8) 0.2170(8) 0.0458(5) 0.091 Uiso 1 calc R .
H23B H -0.0510(8) 0.2197(8) -0.0255(5) 0.091 Uiso 1 calc R .
H23C H -0.0471(8) 0.1199(8) -0.0009(5) 0.091 Uiso 1 calc R .
C24 C -0.2688(9) 0.3196(8) 0.1654(5) 0.062(3) Uani 1 d . .
H24A H -0.1907(9) 0.3386(8) 0.1892(5) 0.092 Uiso 1 calc R .
H24B H -0.3043(9) 0.2773(8) 0.1868(5) 0.092 Uiso 1 calc R .
H24C H -0.3113(9) 0.3769(8) 0.1619(5) 0.092 Uiso 1 calc R .
C25 C -0.0387(7) 0.1175(6) 0.2041(4) 0.042(2) Uani 1 d . .
H25A H -0.1062(7) 0.1525(6) 0.1897(4) 0.051 Uiso 1 calc R .
H25B H -0.0475(7) 0.0916(6) 0.2409(4) 0.051 Uiso 1 calc R .
C26 C -0.0323(9) 0.0372(8) 0.1543(5) 0.060(3) Uani 1 d . .
H26A H 0.0344(9) 0.0036(8) 0.1622(5) 0.072 Uiso 1 calc R .
C27 C -0.1007(11) 0.0069(9) 0.1040(6) 0.084(4) Uani 1 d . .
H27A H -0.1694(11) 0.0368(9) 0.0928(6) 0.101 Uiso 1 calc R .
H27B H -0.0844(11) -0.0463(9) 0.0764(6) 0.101 Uiso 1 calc R .
C28 C 0.0367(7) 0.4521(6) 0.3056(4) 0.044(2) Uani 1 d . .
H28A H 0.0934(7) 0.4957(6) 0.2970(4) 0.052 Uiso 1 calc R 1
H28B H 0.0561(7) 0.4526(6) 0.3510(4) 0.052 Uiso 1 calc R 1
C29 C -0.0767(19) 0.4883(16) 0.2869(11) 0.056(7) Uiso 0.55 d P 1
H29A H -0.1084(19) 0.4609(16) 0.2445(11) 0.067 Uiso 0.55 calc PR 1
C30 C -0.1379(16) 0.5340(14) 0.3027(9) 0.074(5) Uiso 0.65 d P 1
H30A H -0.1209(16) 0.5679(14) 0.3444(9) 0.089 Uiso 0.65 calc PR 1
H30B H -0.2083(16) 0.5400(14) 0.2748(9) 0.089 Uiso 0.65 calc PR 1
C29B C -0.0550(20) 0.5054(18) 0.2697(12) 0.041(7) Uiso 0.45 d P 2
H29B H -0.0779(20) 0.4695(18) 0.2286(12) 0.049 Uiso 0.45 calc PR 2
C30B C -0.1052(30) 0.5665(26) 0.2710(18) 0.077(10) Uiso 0.35 d P 2
H30C H -0.0952(30) 0.6119(26) 0.3085(18) 0.093 Uiso 0.35 calc PR 2
H30D H -0.1596(30) 0.5752(26) 0.2347(18) 0.093 Uiso 0.35 calc PR 2
C31 C 0.3434(7) 0.2710(6) 0.2512(4) 0.040(2) Uani 1 d . .
H31A H 0.3297(7) 0.2106(6) 0.2203(4) 0.048 Uiso 1 calc R .
H31B H 0.3862(7) 0.2565(6) 0.2915(4) 0.048 Uiso 1 calc R .
C32 C 0.4122(8) 0.3402(7) 0.2315(5) 0.049(3) Uani 1 d . .
H32A H 0.3812(8) 0.3585(7) 0.1925(5) 0.059 Uiso 1 calc R .
C33 C 0.5122(9) 0.3790(8) 0.2627(5) 0.066(3) Uani 1 d . .
H33A H 0.5465(9) 0.3628(8) 0.3018(5) 0.079 Uiso 1 calc R .
H33B H 0.5508(9) 0.4234(8) 0.2462(5) 0.079 Uiso 1 calc R .
C34 C -0.0524(7) 0.1457(6) 0.3707(4) 0.034(2) Uani 1 d . .
C35 C -0.0176(8) 0.0719(7) 0.4039(4) 0.043(2) Uani 1 d . .
C36 C -0.0952(9) 0.0273(7) 0.4276(5) 0.055(3) Uani 1 d . .
H36A H -0.0726(9) -0.0219(7) 0.4509(5) 0.066 Uiso 1 calc R .
C37 C -0.2056(9) 0.0536(8) 0.4178(5) 0.061(3) Uani 1 d . .
H37A H -0.2590(9) 0.0214(8) 0.4333(5) 0.073 Uiso 1 calc R .
C38 C -0.2374(8) 0.1266(8) 0.3854(5) 0.054(3) Uani 1 d . .
H38A H -0.3132(8) 0.1442(8) 0.3788(5) 0.065 Uiso 1 calc R .
C39 C -0.1640(8) 0.1740(7) 0.3625(4) 0.043(2) Uani 1 d . .
C40 C 0.1036(8) 0.0448(7) 0.4147(5) 0.057(3) Uani 1 d . .
H40A H 0.1452(8) 0.0841(7) 0.3944(5) 0.086 Uiso 1 calc R .
H40B H 0.1050(8) -0.0232(7) 0.3972(5) 0.086 Uiso 1 calc R .
H40C H 0.1390(8) 0.0561(7) 0.4594(5) 0.086 Uiso 1 calc R .
C41 C -0.1954(8) 0.2539(8) 0.3271(5) 0.060(3) Uani 1 d . .
H41A H -0.1292(8) 0.2776(8) 0.3151(5) 0.090 Uiso 1 calc R .
H41B H -0.2217(8) 0.3064(8) 0.3533(5) 0.090 Uiso 1 calc R .
H41C H -0.2559(8) 0.2300(8) 0.2896(5) 0.090 Uiso 1 calc R .
C42 C 0.3308(7) 0.0899(6) 0.3534(5) 0.038(2) Uani 1 d . .
C43 C 0.4160(8) 0.1146(7) 0.4074(5) 0.046(3) Uani 1 d . .
C44 C 0.4869(9) 0.0427(9) 0.4256(6) 0.065(3) Uani 1 d . .
H44A H 0.5460(9) 0.0576(9) 0.4627(6) 0.078 Uiso 1 calc R .
C45 C 0.4729(9) -0.0479(9) 0.3915(6) 0.068(3) Uani 1 d . .
H45A H 0.5208(9) -0.0958(9) 0.4050(6) 0.081 Uiso 1 calc R .
C46 C 0.3886(10) -0.0696(7) 0.3370(6) 0.064(3) Uani 1 d . .
H46A H 0.3804(10) -0.1324(7) 0.3128(6) 0.077 Uiso 1 calc R .
C47 C 0.3159(8) -0.0025(7) 0.3169(5) 0.044(3) Uani 1 d . .
C48 C 0.4314(10) 0.2143(8) 0.4445(5) 0.077(4) Uani 1 d . .
H48A H 0.4954(10) 0.2186(8) 0.4810(5) 0.116 Uiso 1 calc R .
H48B H 0.3626(10) 0.2295(8) 0.4582(5) 0.116 Uiso 1 calc R .
H48C H 0.4461(10) 0.2600(8) 0.4188(5) 0.116 Uiso 1 calc R .
C49 C 0.2224(9) -0.0230(7) 0.2586(5) 0.056(3) Uani 1 d . .
H49A H 0.1818(9) 0.0350(7) 0.2535(5) 0.083 Uiso 1 calc R .
H49B H 0.1700(9) -0.0748(7) 0.2614(5) 0.083 Uiso 1 calc R .
H49C H 0.2542(9) -0.0426(7) 0.2229(5) 0.083 Uiso 1 calc R .
C50 C 0.2336(8) 0.4236(6) 0.4409(4) 0.035(2) Uani 1 d . .
C51 C 0.3277(8) 0.4862(7) 0.4437(5) 0.046(3) Uani 1 d . .
C52 C 0.3589(9) 0.5594(7) 0.4940(5) 0.059(3) Uani 1 d . .
H52A H 0.4236(9) 0.6011(7) 0.4981(5) 0.070 Uiso 1 calc R .
C53 C 0.3000(11) 0.5736(9) 0.5379(6) 0.075(4) Uani 1 d . .
H53A H 0.3233(11) 0.6258(9) 0.5718(6) 0.090 Uiso 1 calc R .
C54 C 0.2078(11) 0.5147(9) 0.5347(5) 0.067(3) Uani 1 d . .
H54A H 0.1679(11) 0.5260(9) 0.5662(5) 0.080 Uiso 1 calc R .
C55 C 0.1718(8) 0.4375(7) 0.4850(5) 0.048(3) Uani 1 d . .
C56 C 0.3891(8) 0.4694(7) 0.3935(5) 0.059(3) Uani 1 d . .
H56A H 0.3525(8) 0.4136(7) 0.3623(5) 0.088 Uiso 1 calc R .
H56B H 0.4678(8) 0.4575(7) 0.4114(5) 0.088 Uiso 1 calc R .
H56C H 0.3873(8) 0.5262(7) 0.3739(5) 0.088 Uiso 1 calc R .
C57 C 0.0713(9) 0.3716(8) 0.4800(5) 0.065(3) Uani 1 d . .
H57A H 0.0383(9) 0.3923(8) 0.5152(5) 0.097 Uiso 1 calc R .
H57B H 0.0946(9) 0.3060(8) 0.4805(5) 0.097 Uiso 1 calc R .
H57C H 0.0151(9) 0.3733(8) 0.4410(5) 0.097 Uiso 1 calc R .
O10 O -0.4055(7) -0.0711(6) 0.1668(4) 0.097(3) Uiso 1 d . .
C58 C -0.3966(14) 0.0159(11) 0.1449(8) 0.123(5) Uiso 1 d . .
H58A H -0.4402(14) 0.0081(11) 0.1010(8) 0.148 Uiso 1 calc R .
H58B H -0.3165(14) 0.0331(11) 0.1470(8) 0.148 Uiso 1 calc R .
C59 C -0.4401(13) 0.0917(11) 0.1825(7) 0.111(5) Uiso 1 d . .
H59A H -0.5047(13) 0.1187(11) 0.1565(7) 0.134 Uiso 1 calc R .
H59B H -0.3806(13) 0.1440(11) 0.2025(7) 0.134 Uiso 1 calc R .
C60 C -0.4769(11) 0.0473(9) 0.2301(6) 0.086(4) Uiso 1 d . .
H60A H -0.4224(11) 0.0661(9) 0.2712(6) 0.104 Uiso 1 calc R .
H60B H -0.5524(11) 0.0672(9) 0.2337(6) 0.104 Uiso 1 calc R .
C61 C -0.4809(12) -0.0560(10) 0.2080(6) 0.096(4) Uiso 1 d . .
H61A H -0.4559(12) -0.0897(10) 0.2435(6) 0.115 Uiso 1 calc R .
H61B H -0.5589(12) -0.0810(10) 0.1853(6) 0.115 Uiso 1 calc R .
O11 O 0.0381(7) 0.7823(6) 0.3617(4) 0.092(3) Uiso 1 d . .
C62 C 0.1344(11) 0.7603(10) 0.3386(7) 0.098(4) Uiso 1 d . .
H62A H 0.1597(11) 0.8162(10) 0.3230(7) 0.118 Uiso 1 calc R .
H62B H 0.1140(11) 0.7053(10) 0.3035(7) 0.118 Uiso 1 calc R .
C63 C 0.2265(16) 0.7364(13) 0.3873(9) 0.142(6) Uiso 1 d . .
H63A H 0.2308(16) 0.6660(13) 0.3827(9) 0.170 Uiso 1 calc R .
H63B H 0.2997(16) 0.7657(13) 0.3853(9) 0.170 Uiso 1 calc R .
C64 C 0.2028(19) 0.7716(17) 0.4403(11) 0.184(9) Uiso 1 d . .
H64A H 0.2325(19) 0.8395(17) 0.4552(11) 0.221 Uiso 1 calc R .
H64B H 0.2339(19) 0.7336(17) 0.4727(11) 0.221 Uiso 1 calc R .
C65 C 0.0673(16) 0.7622(14) 0.4217(9) 0.146(7) Uiso 1 d . .
H65A H 0.0381(16) 0.6966(14) 0.4224(9) 0.175 Uiso 1 calc R .
H65B H 0.0370(16) 0.8089(14) 0.4505(9) 0.175 Uiso 1 calc R .
O12 O 0.6012(10) 0.6683(9) 0.1588(5) 0.135(4) Uiso 1 d . .
C66 C 0.4891(14) 0.6861(12) 0.1277(8) 0.128(6) Uiso 1 d . .
H66A H 0.4409(14) 0.6940(12) 0.1575(8) 0.154 Uiso 1 calc R .
H66B H 0.4907(14) 0.7460(12) 0.1106(8) 0.154 Uiso 1 calc R .
C67 C 0.4442(16) 0.6082(13) 0.0791(9) 0.149(7) Uiso 1 d . .
H67A H 0.4531(16) 0.6219(13) 0.0388(9) 0.179 Uiso 1 calc R .
H67B H 0.3630(16) 0.5934(13) 0.0757(9) 0.179 Uiso 1 calc R .
C68 C 0.5145(19) 0.5252(16) 0.0983(11) 0.178(8) Uiso 1 d . .
H68A H 0.4700(19) 0.4809(16) 0.1146(11) 0.213 Uiso 1 calc R .
H68B H 0.5366(19) 0.4886(16) 0.0621(11) 0.213 Uiso 1 calc R .
C69 C 0.6068(16) 0.5638(13) 0.1426(9) 0.145(7) Uiso 1 d . .
H69A H 0.6753(16) 0.5500(13) 0.1275(9) 0.174 Uiso 1 calc R .
H69B H 0.6120(16) 0.5347(13) 0.1801(9) 0.174 Uiso 1 calc R .
O13 O 0.3048(9) 0.2591(7) 0.6871(5) 0.115(3) Uiso 1 d . .
C70 C 0.4013(16) 0.3200(13) 0.6268(8) 0.141(6) Uiso 1 d . .
H70A H 0.4735(16) 0.3052(13) 0.6158(8) 0.169 Uiso 1 calc R .
H70B H 0.3898(16) 0.3884(13) 0.6246(8) 0.169 Uiso 1 calc R .
C71 C 0.4103(15) 0.3060(13) 0.6905(9) 0.141(6) Uiso 1 d . .
H71A H 0.4731(15) 0.2657(13) 0.7042(9) 0.169 Uiso 1 calc R .
H71B H 0.4225(15) 0.3683(13) 0.7196(9) 0.169 Uiso 1 calc R .
C72 C 0.3083(17) 0.2597(15) 0.5808(10) 0.163(8) Uiso 1 d . .
H72A H 0.2647(17) 0.2952(15) 0.5497(10) 0.196 Uiso 1 calc R .
H72B H 0.3339(17) 0.2005(15) 0.5597(10) 0.196 Uiso 1 calc R .
C73 C 0.2495(17) 0.2422(14) 0.6251(9) 0.156(7) Uiso 1 d . .
H73A H 0.1832(17) 0.2815(14) 0.6202(9) 0.188 Uiso 1 calc R .
H73B H 0.2199(17) 0.1740(14) 0.6138(9) 0.188 Uiso 1 calc R .
N1 N 0.2148(10) 0.1761(8) 0.7712(6) 0.109(4) Uiso 1 d . .
H1A H 0.2433(10) 0.2165(8) 0.7497(6) 0.131 Uiso 1 calc R .
H1B H 0.2752(10) 0.1558(8) 0.7979(6) 0.131 Uiso 1 calc R .
C74 C 0.1461(12) 0.2321(10) 0.8086(7) 0.112(5) Uiso 1 d . .
H74A H 0.1932(12) 0.2865(10) 0.8367(7) 0.167 Uiso 1 calc R .
H74B H 0.1173(12) 0.1907(10) 0.8330(7) 0.167 Uiso 1 calc R .
H74C H 0.0825(12) 0.2559(10) 0.7809(7) 0.167 Uiso 1 calc R .
C75 C 0.1566(11) 0.0942(10) 0.7277(6) 0.098(4) Uiso 1 d . .
H75A H 0.2086(11) 0.0626(10) 0.7051(6) 0.147 Uiso 1 calc R .
H75B H 0.0929(11) 0.1147(10) 0.6981(6) 0.147 Uiso 1 calc R .
H75C H 0.1282(11) 0.0491(10) 0.7500(6) 0.147 Uiso 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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
O1 Zr1 O3 98.8(2) . . ?
O1 Zr1 O2 98.2(3) . . ?
O3 Zr1 O2 97.9(2) . . ?
O1 Zr1 O5 159.0(2) . . ?
O3 Zr1 O5 100.2(2) . . ?
O2 Zr1 O5 88.0(2) . . ?
O1 Zr1 O6 86.9(2) . . ?
O3 Zr1 O6 160.2(2) . . ?
O2 Zr1 O6 100.0(2) . . ?
O5 Zr1 O6 72.2(2) . . ?
O1 Zr1 O4 100.2(2) . . ?
O3 Zr1 O4 87.9(2) . . ?
O2 Zr1 O4 159.6(2) . . ?
O5 Zr1 O4 71.7(2) . . ?
O6 Zr1 O4 72.4(2) . . ?
O1 Zr1 Zr2 118.5(2) . . ?
O3 Zr1 Zr2 119.7(2) . . ?
O2 Zr1 Zr2 119.2(2) . . ?
O5 Zr1 Zr2 42.74(14) . . ?
O6 Zr1 Zr2 42.85(14) . . ?
O4 Zr1 Zr2 42.85(14) . . ?
O9 Zr2 O7 97.1(2) . . ?
O9 Zr2 O8 98.3(2) . . ?
O7 Zr2 O8 98.1(2) . . ?
O9 Zr2 O5 89.4(2) . . ?
O7 Zr2 O5 98.3(2) . . ?
O8 Zr2 O5 160.8(2) . . ?
O9 Zr2 O4 160.6(2) . . ?
O7 Zr2 O4 90.9(2) . . ?
O8 Zr2 O4 98.1(2) . . ?
O5 Zr2 O4 71.9(2) . . ?
O9 Zr2 O6 97.2(2) . . ?
O7 Zr2 O6 162.9(2) . . ?
O8 Zr2 O6 89.1(2) . . ?
O5 Zr2 O6 72.4(2) . . ?
O4 Zr2 O6 72.6(2) . . ?
O9 Zr2 Zr1 118.7(2) . . ?
O7 Zr2 Zr1 120.8(2) . . ?
O8 Zr2 Zr1 119.0(2) . . ?
O5 Zr2 Zr1 42.88(14) . . ?
O4 Zr2 Zr1 42.99(14) . . ?
O6 Zr2 Zr1 42.96(14) . . ?
C1 O1 Zr1 171.0(7) . . ?
C9 O2 Zr1 171.5(6) . . ?
C50 O9 Zr2 173.8(5) . . ?
C17 O3 Zr1 171.7(6) . . ?
C34 O7 Zr2 176.3(5) . . ?
C42 O8 Zr2 172.5(5) . . ?
C25 O4 Zr2 123.9(5) . . ?
C25 O4 Zr1 127.0(5) . . ?
Zr2 O4 Zr1 94.2(2) . . ?
C31 O6 Zr2 122.6(5) . . ?
C31 O6 Zr1 127.8(5) . . ?
Zr2 O6 Zr1 94.2(2) . . ?
C28 O5 Zr2 122.4(5) . . ?
C28 O5 Zr1 127.9(5) . . ?
Zr2 O5 Zr1 94.4(2) . . ?
O1 C1 C2 118.2(10) . . ?
O1 C1 C6 119.3(10) . . ?
C2 C1 C6 122.5(10) . . ?
C1 C2 C3 117.8(12) . . ?
C1 C2 C7 121.4(10) . . ?
C3 C2 C7 120.8(12) . . ?
C4 C3 C2 121.4(12) . . ?
C5 C4 C3 118.7(12) . . ?
C6 C5 C4 122.4(13) . . ?
C5 C6 C1 117.1(12) . . ?
C5 C6 C8 122.6(12) . . ?
C1 C6 C8 120.3(10) . . ?
O2 C9 C14 120.2(8) . . ?
O2 C9 C10 118.9(9) . . ?
C14 C9 C10 120.9(9) . . ?
C11 C10 C9 118.7(10) . . ?
C11 C10 C15 121.3(10) . . ?
C9 C10 C15 120.0(9) . . ?
C10 C11 C12 121.3(10) . . ?
C13 C12 C11 119.3(10) . . ?
C12 C13 C14 121.6(10) . . ?
C13 C14 C9 118.2(9) . . ?
C13 C14 C16 121.6(9) . . ?
C9 C14 C16 120.2(9) . . ?
O3 C17 C18 119.9(9) . . ?
O3 C17 C22 118.7(9) . . ?
C18 C17 C22 121.3(9) . . ?
C19 C18 C17 118.4(9) . . ?
C19 C18 C23 121.8(10) . . ?
C17 C18 C23 119.7(8) . . ?
C18 C19 C20 121.6(10) . . ?
C21 C20 C19 119.8(10) . . ?
C20 C21 C22 120.9(10) . . ?
C21 C22 C17 117.8(10) . . ?
C21 C22 C24 121.8(9) . . ?
C17 C22 C24 120.4(9) . . ?
O4 C25 C26 112.1(8) . . ?
C27 C26 C25 129.8(12) . . ?
O5 C28 C29 112.2(11) . . ?
O5 C28 C29B 112.4(11) . . ?
C30 C29 C28 144.6(24) . . ?
C30B C29B C28 146.6(31) . . ?
O6 C31 C32 113.3(7) . . ?
C33 C32 C31 125.8(10) . . ?
O7 C34 C35 118.6(8) . . ?
O7 C34 C39 121.0(8) . . ?
C35 C34 C39 120.3(8) . . ?
C36 C35 C34 118.5(9) . . ?
C36 C35 C40 121.6(9) . . ?
C34 C35 C40 119.9(8) . . ?
C35 C36 C37 120.8(9) . . ?
C38 C37 C36 119.4(9) . . ?
C39 C38 C37 122.0(9) . . ?
C38 C39 C34 118.8(9) . . ?
C38 C39 C41 123.5(9) . . ?
C34 C39 C41 117.6(8) . . ?
O8 C42 C43 119.1(8) . . ?
O8 C42 C47 118.8(8) . . ?
C43 C42 C47 122.1(8) . . ?
C42 C43 C44 117.4(10) . . ?
C42 C43 C48 120.8(9) . . ?
C44 C43 C48 121.8(10) . . ?
C45 C44 C43 121.5(10) . . ?
C44 C45 C46 119.6(10) . . ?
C45 C46 C47 121.6(10) . . ?
C46 C47 C42 117.8(10) . . ?
C46 C47 C49 123.5(10) . . ?
C42 C47 C49 118.7(8) . . ?
O9 C50 C55 119.0(9) . . ?
O9 C50 C51 118.9(8) . . ?
C55 C50 C51 122.1(9) . . ?
C52 C51 C50 117.2(10) . . ?
C52 C51 C56 123.2(10) . . ?
C50 C51 C56 119.7(8) . . ?
C53 C52 C51 121.6(11) . . ?
C52 C53 C54 121.4(11) . . ?
C53 C54 C55 120.2(10) . . ?
C50 C55 C54 117.5(10) . . ?
C50 C55 C57 120.8(9) . . ?
C54 C55 C57 121.7(10) . . ?
C58 O10 C61 106.2(11) . . ?
O10 C58 C59 109.7(13) . . ?
C58 C59 C60 106.4(13) . . ?
C61 C60 C59 105.0(11) . . ?
O10 C61 C60 107.0(11) . . ?
C65 O11 C62 104.0(11) . . ?
O11 C62 C63 110.8(13) . . ?
C64 C63 C62 105.9(18) . . ?
C63 C64 C65 102.3(19) . . ?
O11 C65 C64 104.0(15) . . ?
C66 O12 C69 104.8(13) . . ?
C67 C66 O12 109.2(15) . . ?
C66 C67 C68 103.6(17) . . ?
C69 C68 C67 107.4(19) . . ?
C68 C69 O12 110.3(17) . . ?
C73 O13 C71 105.1(14) . . ?
C71 C70 C72 113.3(17) . . ?
O13 C71 C70 103.6(15) . . ?
C73 C72 C70 94.6(17) . . ?
O13 C73 C72 119.6(18) . . ?
C75 N1 C74 115.7(11) . . ?
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 O1 1.969(6) . ?
Zr1 O3 1.971(6) . ?
Zr1 O2 1.977(6) . ?
Zr1 O5 2.194(5) . ?
Zr1 O6 2.197(5) . ?
Zr1 O4 2.198(5) . ?
Zr1 Zr2 3.2150(14) . ?
Zr2 O9 1.965(6) . ?
Zr2 O7 1.976(6) . ?
Zr2 O8 1.984(6) . ?
Zr2 O5 2.188(5) . ?
Zr2 O4 2.192(5) . ?
Zr2 O6 2.192(5) . ?
O1 C1 1.371(11) . ?
O2 C9 1.356(10) . ?
O9 C50 1.360(10) . ?
O3 C17 1.352(10) . ?
O7 C34 1.349(10) . ?
O8 C42 1.355(10) . ?
O4 C25 1.436(9) . ?
O6 C31 1.438(9) . ?
O5 C28 1.440(10) . ?
C1 C2 1.372(15) . ?
C1 C6 1.395(14) . ?
C2 C3 1.384(15) . ?
C2 C7 1.502(15) . ?
C3 C4 1.38(2) . ?
C4 C5 1.37(2) . ?
C5 C6 1.37(2) . ?
C6 C8 1.50(2) . ?
C9 C14 1.392(13) . ?
C9 C10 1.412(13) . ?
C10 C11 1.359(14) . ?
C10 C15 1.511(14) . ?
C11 C12 1.395(15) . ?
C12 C13 1.371(14) . ?
C13 C14 1.385(13) . ?
C14 C16 1.502(13) . ?
C17 C18 1.397(13) . ?
C17 C22 1.410(13) . ?
C18 C19 1.374(13) . ?
C18 C23 1.496(13) . ?
C19 C20 1.383(15) . ?
C20 C21 1.380(15) . ?
C21 C22 1.398(13) . ?
C22 C24 1.482(13) . ?
C25 C26 1.473(14) . ?
C26 C27 1.235(14) . ?
C28 C29 1.48(2) . ?
C28 C29B 1.51(3) . ?
C29 C30 1.09(2) . ?
C29B C30B 1.08(4) . ?
C31 C32 1.465(12) . ?
C32 C33 1.307(13) . ?
C34 C35 1.403(12) . ?
C34 C39 1.410(12) . ?
C35 C36 1.381(13) . ?
C35 C40 1.512(13) . ?
C36 C37 1.386(14) . ?
C37 C38 1.376(14) . ?
C38 C39 1.352(13) . ?
C39 C41 1.500(13) . ?
C42 C43 1.382(13) . ?
C42 C47 1.404(13) . ?
C43 C44 1.406(14) . ?
C43 C48 1.495(14) . ?
C44 C45 1.363(15) . ?
C45 C46 1.380(15) . ?
C46 C47 1.377(13) . ?
C47 C49 1.496(13) . ?
C50 C55 1.381(13) . ?
C50 C51 1.414(13) . ?
C51 C52 1.369(13) . ?
C51 C56 1.494(14) . ?
C52 C53 1.35(2) . ?
C53 C54 1.36(2) . ?
C54 C55 1.401(14) . ?
C55 C57 1.490(14) . ?
O10 C58 1.41(2) . ?
O10 C61 1.455(14) . ?
C58 C59 1.45(2) . ?
C59 C60 1.48(2) . ?
C60 C61 1.46(2) . ?
O11 C65 1.39(2) . ?
O11 C62 1.419(14) . ?
C62 C63 1.46(2) . ?
C63 C64 1.31(2) . ?
C64 C65 1.60(2) . ?
O12 C66 1.43(2) . ?
O12 C69 1.47(2) . ?
C66 C67 1.41(2) . ?
C67 C68 1.54(2) . ?
C68 C69 1.34(2) . ?
O13 C73 1.37(2) . ?
O13 C71 1.41(2) . ?
C70 C71 1.46(2) . ?
C70 C72 1.47(2) . ?
C72 C73 1.41(2) . ?
N1 C75 1.43(2) . ?
N1 C74 1.48(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134384
