#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:40:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179341 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323854.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_4323854
loop_
_publ_author_name
'Joachim Scholz'
'Helmar Görls'
_publ_contact_author
;
        Joachim Scholz
        Institut fr̈ Anorganische Chemie
        Martin Luther Universität Halle
        Geusaer Str. 
        D-06217 Merseburg
        Germany
;
_publ_contact_author_fax         '03461 46-2033 '
_publ_contact_author_phone       '03461 46-2028 '
_publ_section_title
;
 Reaction of Ketones with 1,4-Diaza-1,3-diene Zirconium and Hafnium
 Complexes: First Example of a 1,3-Dipolar Cycloaddition Reaction of
 1,4-Diaza-1,3-diene Complexes of Early Transition Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4378
_journal_page_last               4382
_journal_paper_doi               10.1021/ic950513k
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C36 H56 N4 O2 Zr'
_chemical_formula_weight         668.07
_chemical_name_systematic
; 
 ? 
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                93.80(3)
_cell_angle_beta                 99.84(3)
_cell_angle_gamma                106.12(3)
_cell_formula_units_Z            2
_cell_length_a                   10.395(2)
_cell_length_b                   10.865(2)
_cell_length_c                   16.842(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      19.2
_cell_volume                     1787.4(7)
_computing_cell_refinement       SET4
_computing_data_collection       CAD4-EXPRESS
_computing_data_reduction        MOLEN
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       omega-2theta
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_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            8771
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.41
_diffrn_standards_decay_%        -1.2
_diffrn_standards_interval_time  600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.343
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       quader
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.937
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.057
_refine_ls_hydrogen_treatment    isotropical
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         7584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.057
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_obs          0.0359
_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)+(0.0706P)²+1.1858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1082
_refine_ls_wR_factor_obs         0.1015
_reflns_number_observed          6963
_reflns_number_total             7585
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic950513k_2.cif
_cod_data_source_block           FO225
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+1.1858P] 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^)+(0.0706P)^2^+1.1858P] 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        1787.4(6)
_cod_database_code               4323854
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
Zr Zr 0.02219(2) 0.09122(2) 0.255597(10) 0.01666(8) Uani 1 d . .
O1 O -0.04256(14) 0.14922(14) 0.14696(8) 0.0216(3) Uani 1 d . .
O2 O 0.12077(14) 0.14060(14) 0.37350(8) 0.0215(3) Uani 1 d . .
N1 N -0.1168(2) 0.2326(2) 0.29665(10) 0.0212(3) Uani 1 d . .
N2 N -0.1828(2) -0.0190(2) 0.23270(10) 0.0202(3) Uani 1 d . .
N3 N 0.2562(2) 0.2180(2) 0.23606(10) 0.0212(3) Uani 1 d . .
N4 N 0.1470(2) -0.0308(2) 0.26063(10) 0.0220(3) Uani 1 d . .
C1 C -0.2310(2) 0.1880(2) 0.24862(12) 0.0228(4) Uani 1 d . .
C2 C -0.2529(2) 0.0663(2) 0.19165(12) 0.0215(4) Uani 1 d . .
C3 C 0.3360(2) 0.1674(2) 0.27837(12) 0.0226(4) Uani 1 d . .
C4 C 0.2728(2) 0.0482(2) 0.31634(13) 0.0231(4) Uani 1 d . .
C5 C -0.1847(2) 0.1075(2) 0.11721(12) 0.0206(4) Uani 1 d . .
C6 C 0.2317(2) 0.0907(2) 0.39666(12) 0.0214(4) Uani 1 d . .
C7 C -0.0889(2) 0.3457(2) 0.35886(13) 0.0254(4) Uani 1 d . .
C8 C 0.0505(3) 0.4362(2) 0.3544(2) 0.0342(5) Uani 1 d . .
C9 C -0.1963(3) 0.4178(3) 0.3479(2) 0.0419(6) Uani 1 d . .
C10 C -0.0828(3) 0.2915(3) 0.44012(14) 0.0331(5) Uani 1 d . .
C11 C -0.2701(2) -0.1206(2) 0.27079(13) 0.0268(4) Uani 1 d . .
C12 C -0.3710(3) -0.2239(3) 0.2059(2) 0.0417(6) Uani 1 d . .
C13 C -0.1755(3) -0.1815(3) 0.3234(2) 0.0385(6) Uani 1 d . .
C14 C -0.3491(3) -0.0653(3) 0.3261(2) 0.0333(5) Uani 1 d . .
C15 C -0.2201(2) -0.0096(2) 0.05294(13) 0.0277(4) Uani 1 d . .
C16 C -0.2347(2) 0.2142(2) 0.08018(12) 0.0240(4) Uani 1 d . .
C17 C -0.1448(3) 0.3291(3) 0.0699(2) 0.0439(7) Uani 1 d . .
C18 C -0.1911(3) 0.4237(3) 0.0333(2) 0.0601(10) Uani 1 d . .
C19 C -0.3301(3) 0.4031(3) 0.0061(2) 0.0496(7) Uani 1 d . .
C20 C -0.4208(3) 0.2894(3) 0.0150(2) 0.0348(5) Uani 1 d . .
C21 C -0.3744(2) 0.1949(2) 0.05109(14) 0.0288(5) Uani 1 d . .
C22 C 0.3079(2) 0.3244(2) 0.18751(13) 0.0232(4) Uani 1 d . .
C23 C 0.4631(2) 0.3833(3) 0.2065(2) 0.0337(5) Uani 1 d . .
C24 C 0.2402(3) 0.4289(2) 0.2026(2) 0.0301(5) Uani 1 d . .
C25 C 0.2595(2) 0.2630(2) 0.09910(13) 0.0287(5) Uani 1 d . .
C26 C 0.1636(3) -0.1357(2) 0.20727(14) 0.0296(5) Uani 1 d . .
C27 C 0.1815(4) -0.2464(3) 0.2557(2) 0.0523(8) Uani 1 d . .
C28 C 0.0345(3) -0.1835(3) 0.1414(2) 0.0401(6) Uani 1 d . .
C29 C 0.2852(3) -0.0910(3) 0.1647(2) 0.0360(5) Uani 1 d . .
C30 C 0.1870(2) -0.0259(2) 0.44198(14) 0.0285(5) Uani 1 d . .
C31 C 0.3497(2) 0.1927(2) 0.45357(12) 0.0226(4) Uani 1 d . .
C32 C 0.4805(2) 0.1771(3) 0.47149(14) 0.0308(5) Uani 1 d . .
C33 C 0.5831(2) 0.2645(3) 0.52795(15) 0.0356(5) Uani 1 d . .
C34 C 0.5581(2) 0.3679(3) 0.56816(15) 0.0349(5) Uani 1 d . .
C35 C 0.4288(3) 0.3841(2) 0.5510(2) 0.0336(5) Uani 1 d . .
C36 C 0.3262(2) 0.2975(2) 0.49373(14) 0.0275(4) Uani 1 d . .
H1 H -0.2965(28) 0.2302(26) 0.2453(16) 0.026(6) Uiso 1 d . .
H2 H -0.3510(27) 0.0301(24) 0.1729(15) 0.022(6) Uiso 1 d . .
H3 H 0.4339(28) 0.2033(26) 0.2872(16) 0.027(6) Uiso 1 d . .
H4 H 0.3357(28) -0.0022(26) 0.3271(16) 0.028(7) Uiso 1 d . .
H8A H 0.1173(38) 0.3914(36) 0.3602(22) 0.057(10) Uiso 1 d . .
H8B H 0.0738(34) 0.5079(33) 0.3989(21) 0.047(9) Uiso 1 d . .
H8C H 0.0461(34) 0.4772(32) 0.3020(21) 0.048(9) Uiso 1 d . .
H9A H -0.2909(37) 0.3621(33) 0.3526(21) 0.051(9) Uiso 1 d . .
H9B H -0.1687(35) 0.4886(35) 0.3905(21) 0.052(9) Uiso 1 d . .
H9C H -0.2076(34) 0.4405(32) 0.2943(21) 0.045(9) Uiso 1 d . .
H10A H -0.1743(33) 0.2313(31) 0.4438(19) 0.043(8) Uiso 1 d . .
H10B H -0.0572(32) 0.3651(31) 0.4854(20) 0.043(8) Uiso 1 d . .
H10C H -0.0171(34) 0.2405(31) 0.4453(19) 0.044(8) Uiso 1 d . .
H12A H -0.4242(39) -0.1887(36) 0.1662(23) 0.060(11) Uiso 1 d . .
H12B H -0.3163(35) -0.2627(33) 0.1702(21) 0.050(9) Uiso 1 d . .
H12C H -0.4207(34) -0.2904(33) 0.2290(20) 0.046(9) Uiso 1 d . .
H13A H -0.1221(36) -0.2242(34) 0.2886(21) 0.054(10) Uiso 1 d . .
H13B H -0.2274(34) -0.2474(32) 0.3469(20) 0.046(9) Uiso 1 d . .
H13C H -0.1137(35) -0.1182(33) 0.3684(21) 0.048(9) Uiso 1 d . .
H14A H -0.4088(29) -0.0183(27) 0.2987(17) 0.031(7) Uiso 1 d . .
H14B H -0.4038(32) -0.1333(31) 0.3499(19) 0.041(8) Uiso 1 d . .
H14C H -0.2864(31) -0.0010(29) 0.3680(19) 0.036(8) Uiso 1 d . .
H15A H -0.3177(35) -0.0349(31) 0.0227(20) 0.046(8) Uiso 1 d . .
H15B H -0.1640(31) 0.0108(29) 0.0136(18) 0.036(7) Uiso 1 d . .
H15C H -0.1973(29) -0.0795(29) 0.0753(17) 0.032(7) Uiso 1 d . .
H17 H -0.0436(37) 0.3469(33) 0.0936(21) 0.055(10) Uiso 1 d . .
H18 H -0.1278(44) 0.5022(43) 0.0287(25) 0.077(12) Uiso 1 d . .
H19 H -0.3576(34) 0.4696(33) -0.0208(20) 0.049(9) Uiso 1 d . .
H20 H -0.5172(38) 0.2782(35) -0.0040(21) 0.057(10) Uiso 1 d . .
H21 H -0.4377(32) 0.1140(30) 0.0573(18) 0.038(8) Uiso 1 d . .
H23A H 0.5094(33) 0.3187(32) 0.1914(19) 0.043(8) Uiso 1 d . .
H23B H 0.4860(31) 0.4588(30) 0.1766(18) 0.039(8) Uiso 1 d . .
H23C H 0.4948(31) 0.4172(29) 0.2667(19) 0.038(8) Uiso 1 d . .
H24A H 0.2636(31) 0.4947(30) 0.1674(18) 0.038(8) Uiso 1 d . .
H24B H 0.1394(33) 0.3951(30) 0.1909(18) 0.038(8) Uiso 1 d . .
H24C H 0.2716(28) 0.4732(27) 0.2571(17) 0.029(7) Uiso 1 d . .
H25A H 0.3073(31) 0.2022(30) 0.0891(18) 0.036(7) Uiso 1 d . .
H25B H 0.1606(31) 0.2241(28) 0.0892(17) 0.034(7) Uiso 1 d . .
H25C H 0.2862(31) 0.3316(30) 0.0614(18) 0.041(8) Uiso 1 d . .
H27A H 0.1014(36) -0.2777(33) 0.2820(21) 0.050(9) Uiso 1 d . .
H27B H 0.2651(43) -0.2199(39) 0.2990(25) 0.067(12) Uiso 1 d . .
H27C H 0.1795(38) -0.3189(38) 0.2215(23) 0.060(10) Uiso 1 d . .
H28A H 0.0398(34) -0.2515(34) 0.1063(21) 0.050(9) Uiso 1 d . .
H28B H -0.0427(43) -0.2179(39) 0.1656(24) 0.065(11) Uiso 1 d . .
H28C H 0.0235(32) -0.1132(32) 0.1056(19) 0.041(8) Uiso 1 d . .
H29A H 0.3720(36) -0.0595(32) 0.1985(21) 0.048(9) Uiso 1 d . .
H29B H 0.2904(32) -0.1603(31) 0.1287(19) 0.039(8) Uiso 1 d . .
H29C H 0.2793(30) -0.0179(29) 0.1346(18) 0.035(7) Uiso 1 d . .
H30A H 0.2616(32) -0.0563(29) 0.4650(18) 0.039(8) Uiso 1 d . .
H30B H 0.1442(30) -0.0021(28) 0.4861(18) 0.035(7) Uiso 1 d . .
H30C H 0.1201(28) -0.0989(26) 0.4066(16) 0.025(6) Uiso 1 d . .
H32 H 0.4973(31) 0.1047(31) 0.4452(19) 0.039(8) Uiso 1 d . .
H33 H 0.6762(37) 0.2579(34) 0.5368(21) 0.055(10) Uiso 1 d . .
H34 H 0.6247(32) 0.4253(29) 0.6096(19) 0.039(8) Uiso 1 d . .
H35 H 0.4111(31) 0.4583(31) 0.5776(18) 0.039(8) Uiso 1 d . .
H36 H 0.2330(33) 0.3089(30) 0.4802(19) 0.044(8) Uiso 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
_geom_angle_publ_flag
O2 Zr O1 148.31(6) . . ?
O2 Zr N2 117.64(7) . . ?
O1 Zr N2 80.62(7) . . ?
O2 Zr N4 80.72(7) . . ?
O1 Zr N4 119.25(7) . . ?
N2 Zr N4 109.69(7) . . ?
O2 Zr N1 82.86(6) . . ?
O1 Zr N1 78.79(6) . . ?
N2 Zr N1 71.72(7) . . ?
N4 Zr N1 161.95(6) . . ?
O2 Zr N3 80.08(6) . . ?
O1 Zr N3 83.68(6) . . ?
N2 Zr N3 162.28(6) . . ?
N4 Zr N3 71.25(7) . . ?
N1 Zr N3 113.17(6) . . ?
O2 Zr C4 56.44(6) . . ?
O1 Zr C4 129.32(6) . . ?
N2 Zr C4 135.51(7) . . ?
N4 Zr C4 30.91(7) . . ?
N1 Zr C4 137.40(6) . . ?
N3 Zr C4 52.79(6) . . ?
O2 Zr C2 127.50(6) . . ?
O1 Zr C2 56.44(6) . . ?
N2 Zr C2 30.63(6) . . ?
N4 Zr C2 135.74(7) . . ?
N1 Zr C2 52.86(6) . . ?
N3 Zr C2 138.48(6) . . ?
C4 Zr C2 165.56(7) . . ?
C5 O1 Zr 115.67(12) . . ?
C6 O2 Zr 115.67(12) . . ?
C1 N1 C7 121.7(2) . . ?
C1 N1 Zr 103.94(14) . . ?
C7 N1 Zr 134.31(13) . . ?
C2 N2 C11 114.8(2) . . ?
C2 N2 Zr 102.91(12) . . ?
C11 N2 Zr 136.70(14) . . ?
C3 N3 C22 121.6(2) . . ?
C3 N3 Zr 103.63(14) . . ?
C22 N3 Zr 134.71(13) . . ?
C26 N4 C4 115.3(2) . . ?
C26 N4 Zr 137.17(14) . . ?
C4 N4 Zr 102.35(12) . . ?
N1 C1 C2 117.7(2) . . ?
N1 C1 H1 121.6(17) . . ?
C2 C1 H1 120.5(17) . . ?
N2 C2 C1 109.7(2) . . ?
N2 C2 C5 107.6(2) . . ?
C1 C2 C5 107.6(2) . . ?
N2 C2 Zr 46.46(9) . . ?
C1 C2 Zr 85.24(12) . . ?
C5 C2 Zr 78.77(11) . . ?
N2 C2 H2 115.8(15) . . ?
C1 C2 H2 106.7(15) . . ?
C5 C2 H2 109.1(15) . . ?
Zr C2 H2 162.1(15) . . ?
N3 C3 C4 117.8(2) . . ?
N3 C3 H3 121.8(16) . . ?
C4 C3 H3 120.4(16) . . ?
N4 C4 C3 109.3(2) . . ?
N4 C4 C6 107.7(2) . . ?
C3 C4 C6 109.0(2) . . ?
N4 C4 Zr 46.74(9) . . ?
C3 C4 Zr 85.48(12) . . ?
C6 C4 Zr 78.83(11) . . ?
N4 C4 H4 109.5(16) . . ?
C3 C4 H4 110.7(16) . . ?
C6 C4 H4 110.6(16) . . ?
Zr C4 H4 155.9(16) . . ?
O1 C5 C16 111.4(2) . . ?
O1 C5 C15 109.3(2) . . ?
C16 C5 C15 109.5(2) . . ?
O1 C5 C2 106.4(2) . . ?
C16 C5 C2 110.7(2) . . ?
C15 C5 C2 109.4(2) . . ?
O2 C6 C30 109.7(2) . . ?
O2 C6 C31 110.3(2) . . ?
C30 C6 C31 108.1(2) . . ?
O2 C6 C4 106.5(2) . . ?
C30 C6 C4 109.8(2) . . ?
C31 C6 C4 112.4(2) . . ?
N1 C7 C10 105.5(2) . . ?
N1 C7 C8 106.8(2) . . ?
C10 C7 C8 110.2(2) . . ?
N1 C7 C9 114.2(2) . . ?
C10 C7 C9 110.0(2) . . ?
C8 C7 C9 110.0(2) . . ?
C7 C8 H8A 110.3(22) . . ?
C7 C8 H8B 107.4(19) . . ?
H8A C8 H8B 110.4(29) . . ?
C7 C8 H8C 110.8(19) . . ?
H8A C8 H8C 111.6(28) . . ?
H8B C8 H8C 106.1(26) . . ?
C7 C9 H9A 113.0(20) . . ?
C7 C9 H9B 107.7(21) . . ?
H9A C9 H9B 107.3(27) . . ?
C7 C9 H9C 108.8(20) . . ?
H9A C9 H9C 104.7(27) . . ?
H9B C9 H9C 115.5(29) . . ?
C7 C10 H10A 111.0(18) . . ?
C7 C10 H10B 109.2(18) . . ?
H10A C10 H10B 108.2(24) . . ?
C7 C10 H10C 109.5(18) . . ?
H10A C10 H10C 106.9(25) . . ?
H10B C10 H10C 112.0(25) . . ?
N2 C11 C13 107.1(2) . . ?
N2 C11 C12 110.6(2) . . ?
C13 C11 C12 109.5(2) . . ?
N2 C11 C14 112.1(2) . . ?
C13 C11 C14 107.9(2) . . ?
C12 C11 C14 109.5(2) . . ?
C11 C12 H12A 113.0(23) . . ?
C11 C12 H12B 108.8(19) . . ?
H12A C12 H12B 101.2(29) . . ?
C11 C12 H12C 111.2(21) . . ?
H12A C12 H12C 114.9(30) . . ?
H12B C12 H12C 107.1(28) . . ?
C11 C13 H13A 111.4(19) . . ?
C11 C13 H13B 109.2(20) . . ?
H13A C13 H13B 106.0(28) . . ?
C11 C13 H13C 111.3(20) . . ?
H13A C13 H13C 112.1(28) . . ?
H13B C13 H13C 106.7(27) . . ?
C11 C14 H14A 114.6(17) . . ?
C11 C14 H14B 109.9(19) . . ?
H14A C14 H14B 108.2(25) . . ?
C11 C14 H14C 110.3(18) . . ?
H14A C14 H14C 103.5(24) . . ?
H14B C14 H14C 110.1(25) . . ?
C5 C15 H15A 113.1(19) . . ?
C5 C15 H15B 109.0(18) . . ?
H15A C15 H15B 106.7(25) . . ?
C5 C15 H15C 111.3(18) . . ?
H15A C15 H15C 111.9(25) . . ?
H15B C15 H15C 104.3(25) . . ?
C17 C16 C21 117.9(2) . . ?
C17 C16 C5 121.5(2) . . ?
C21 C16 C5 120.4(2) . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 H17 118.9(20) . . ?
C18 C17 H17 119.9(20) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.7(26) . . ?
C17 C18 H18 119.3(26) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 122.8(20) . . ?
C18 C19 H19 117.3(20) . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20 118.0(21) . . ?
C21 C20 H20 121.9(21) . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21 120.7(18) . . ?
C16 C21 H21 118.3(18) . . ?
N3 C22 C24 108.0(2) . . ?
N3 C22 C23 114.3(2) . . ?
C24 C22 C23 109.5(2) . . ?
N3 C22 C25 104.7(2) . . ?
C24 C22 C25 109.8(2) . . ?
C23 C22 C25 110.3(2) . . ?
C22 C23 H23A 110.9(18) . . ?
C22 C23 H23B 108.1(18) . . ?
H23A C23 H23B 111.1(25) . . ?
C22 C23 H23C 109.5(17) . . ?
H23A C23 H23C 110.6(24) . . ?
H23B C23 H23C 106.6(24) . . ?
C22 C24 H24A 110.1(18) . . ?
C22 C24 H24B 112.4(18) . . ?
H24A C24 H24B 106.5(25) . . ?
C22 C24 H24C 112.4(16) . . ?
H24A C24 H24C 105.4(24) . . ?
H24B C24 H24C 109.7(24) . . ?
C22 C25 H25A 109.3(18) . . ?
C22 C25 H25B 108.4(17) . . ?
H25A C25 H25B 112.8(24) . . ?
C22 C25 H25C 109.6(17) . . ?
H25A C25 H25C 105.4(24) . . ?
H25B C25 H25C 111.3(24) . . ?
N4 C26 C28 107.4(2) . . ?
N4 C26 C27 110.3(2) . . ?
C28 C26 C27 109.7(2) . . ?
N4 C26 C29 112.8(2) . . ?
C28 C26 C29 107.4(2) . . ?
C27 C26 C29 109.2(2) . . ?
C26 C27 H27A 109.6(20) . . ?
C26 C27 H27B 112.6(23) . . ?
H27A C27 H27B 107.9(30) . . ?
C26 C27 H27C 111.4(23) . . ?
H27A C27 H27C 103.9(30) . . ?
H27B C27 H27C 111.1(32) . . ?
C26 C28 H28A 110.4(21) . . ?
C26 C28 H28B 109.6(24) . . ?
H28A C28 H28B 106.1(31) . . ?
C26 C28 H28C 111.4(18) . . ?
H28A C28 H28C 105.5(27) . . ?
H28B C28 H28C 113.6(30) . . ?
C26 C29 H29A 116.4(21) . . ?
C26 C29 H29B 110.5(19) . . ?
H29A C29 H29B 105.5(27) . . ?
C26 C29 H29C 111.7(17) . . ?
H29A C29 H29C 102.5(26) . . ?
H29B C29 H29C 109.7(25) . . ?
C6 C30 H30A 112.6(18) . . ?
C6 C30 H30B 109.0(17) . . ?
H30A C30 H30B 108.5(25) . . ?
C6 C30 H30C 112.0(15) . . ?
H30A C30 H30C 106.7(24) . . ?
H30B C30 H30C 107.8(23) . . ?
C36 C31 C32 118.3(2) . . ?
C36 C31 C6 120.3(2) . . ?
C32 C31 C6 121.2(2) . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 120.4(19) . . ?
C31 C32 H32 119.1(19) . . ?
C34 C33 C32 120.7(2) . . ?
C34 C33 H33 118.9(21) . . ?
C32 C33 H33 120.3(21) . . ?
C33 C34 C35 119.3(2) . . ?
C33 C34 H34 122.1(19) . . ?
C35 C34 H34 118.4(19) . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 H35 119.9(18) . . ?
C36 C35 H35 119.9(18) . . ?
C31 C36 C35 121.0(2) . . ?
C31 C36 H36 118.1(19) . . ?
C35 C36 H36 120.8(19) . . ?
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
Zr O2 2.034(2) . ?
Zr O1 2.0409(15) . ?
Zr N2 2.089(2) . ?
Zr N4 2.093(2) . ?
Zr N1 2.521(2) . ?
Zr N3 2.529(2) . ?
Zr C4 2.807(2) . ?
Zr C2 2.809(2) . ?
O1 C5 1.409(2) . ?
O2 C6 1.413(2) . ?
N1 C1 1.264(3) . ?
N1 C7 1.490(3) . ?
N2 C2 1.468(3) . ?
N2 C11 1.480(3) . ?
N3 C3 1.266(3) . ?
N3 C22 1.492(3) . ?
N4 C26 1.471(3) . ?
N4 C4 1.476(3) . ?
C1 C2 1.520(3) . ?
C1 H1 0.92(3) . ?
C2 C5 1.573(3) . ?
C2 H2 0.97(3) . ?
C3 C4 1.516(3) . ?
C3 H3 0.96(3) . ?
C4 C6 1.565(3) . ?
C4 H4 0.97(3) . ?
C5 C16 1.524(3) . ?
C5 C15 1.532(3) . ?
C6 C30 1.525(3) . ?
C6 C31 1.534(3) . ?
C7 C10 1.524(3) . ?
C7 C8 1.526(3) . ?
C7 C9 1.526(3) . ?
C8 H8A 0.95(4) . ?
C8 H8B 0.99(4) . ?
C8 H8C 1.01(3) . ?
C9 H9A 1.02(4) . ?
C9 H9B 0.96(4) . ?
C9 H9C 0.95(3) . ?
C10 H10A 1.01(3) . ?
C10 H10B 1.01(3) . ?
C10 H10C 0.99(3) . ?
C11 C13 1.527(3) . ?
C11 C12 1.532(3) . ?
C11 C14 1.537(3) . ?
C12 H12A 0.96(4) . ?
C12 H12B 1.04(4) . ?
C12 H12C 0.92(3) . ?
C13 H13A 1.04(4) . ?
C13 H13B 0.93(3) . ?
C13 H13C 0.99(3) . ?
C14 H14A 0.98(3) . ?
C14 H14B 0.96(3) . ?
C14 H14C 0.97(3) . ?
C15 H15A 1.01(3) . ?
C15 H15B 0.95(3) . ?
C15 H15C 0.94(3) . ?
C16 C17 1.377(3) . ?
C16 C21 1.403(3) . ?
C17 C18 1.387(4) . ?
C17 H17 1.02(4) . ?
C18 C19 1.389(4) . ?
C18 H18 0.94(4) . ?
C19 C20 1.366(4) . ?
C19 H19 0.96(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.97(4) . ?
C21 H21 0.96(3) . ?
C22 C24 1.522(3) . ?
C22 C23 1.529(3) . ?
C22 C25 1.530(3) . ?
C23 H23A 1.00(3) . ?
C23 H23B 0.98(3) . ?
C23 H23C 1.02(3) . ?
C24 H24A 0.96(3) . ?
C24 H24B 0.99(3) . ?
C24 H24C 0.97(3) . ?
C25 H25A 0.95(3) . ?
C25 H25B 0.98(3) . ?
C25 H25C 1.02(3) . ?
C26 C28 1.526(4) . ?
C26 C27 1.533(4) . ?
C26 C29 1.538(4) . ?
C27 H27A 1.00(4) . ?
C27 H27B 0.99(4) . ?
C27 H27C 0.94(4) . ?
C28 H28A 0.93(4) . ?
C28 H28B 0.96(4) . ?
C28 H28C 1.02(3) . ?
C29 H29A 0.94(3) . ?
C29 H29B 0.95(3) . ?
C29 H29C 0.98(3) . ?
C30 H30A 0.96(3) . ?
C30 H30B 0.98(3) . ?
C30 H30C 0.98(3) . ?
C31 C36 1.387(3) . ?
C31 C32 1.400(3) . ?
C32 C33 1.384(3) . ?
C32 H32 0.95(3) . ?
C33 C34 1.381(4) . ?
C33 H33 0.98(4) . ?
C34 C35 1.388(4) . ?
C34 H34 0.94(3) . ?
C35 C36 1.387(3) . ?
C35 H35 0.97(3) . ?
C36 H36 1.00(3) . ?
