#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:14:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179717 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/19/7001945.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_7001945
loop_
_publ_author_name
'Lorber, Christian'
'Vendier, Laure'
_publ_section_title
;
 Synthesis and structure of early transition metal NHC complexes
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              6972
_journal_paper_doi               10.1039/b905056f
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C35 H48 Cl2 N4 Zr1'
_chemical_formula_sum            'C35 H48 Cl2 N4 Zr'
_chemical_formula_weight         686.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4366(8)
_cell_length_b                   13.3487(13)
_cell_length_c                   43.139(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     7737.5(10)
_computing_cell_refinement       'Bruker APEX 2'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker APEX 2'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      180
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_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  0.0544
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            101403
_diffrn_reflns_theta_full        28.9
_diffrn_reflns_theta_max         28.9
_diffrn_reflns_theta_min         0.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         10083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0785P)²+6.3770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                7692
_reflns_number_total             10083
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b905056f.txt
_cod_data_source_block           10
_cod_database_code               7001945
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
C1 C 0.5756(2) 0.2294(2) 0.17078(6) 0.0253(5) Uani 1 1 d . . .
C2 C 0.6929(3) 0.3496(3) 0.16244(8) 0.0454(9) Uani 1 1 d . . .
H2 H 0.7379 0.3929 0.152 0.055 Uiso 1 1 calc R . .
C3 C 0.6784(3) 0.3430(3) 0.19300(8) 0.0435(8) Uani 1 1 d . . .
H3 H 0.7112 0.3813 0.2085 0.052 Uiso 1 1 calc R . .
C4 C 0.6235(2) 0.2666(2) 0.11610(7) 0.0312(6) Uani 1 1 d . . .
C5 C 0.6845(2) 0.1944(2) 0.10226(7) 0.0348(7) Uani 1 1 d . . .
C6 C 0.6789(2) 0.1838(3) 0.07038(8) 0.0394(7) Uani 1 1 d . . .
H6 H 0.719 0.1349 0.0604 0.047 Uiso 1 1 calc R . .
C7 C 0.6156(3) 0.2434(3) 0.05267(7) 0.0401(7) Uani 1 1 d . . .
C8 C 0.5580(3) 0.3146(3) 0.06694(8) 0.0401(7) Uani 1 1 d . . .
H8 H 0.5156 0.3557 0.0547 0.048 Uiso 1 1 calc R . .
C9 C 0.5604(2) 0.3281(2) 0.09914(7) 0.0354(7) Uani 1 1 d . . .
C10 C 0.7542(3) 0.1304(3) 0.12092(9) 0.0473(8) Uani 1 1 d . . .
H10A H 0.7192 0.1039 0.1391 0.071 Uiso 1 1 calc R . .
H10B H 0.8111 0.1708 0.1277 0.071 Uiso 1 1 calc R . .
H10C H 0.7779 0.0746 0.1081 0.071 Uiso 1 1 calc R . .
C11 C 0.6107(4) 0.2286(3) 0.01753(9) 0.0650(12) Uani 1 1 d . . .
H11A H 0.548 0.1955 0.0121 0.098 Uiso 1 1 calc R . .
H11B H 0.6667 0.187 0.0108 0.098 Uiso 1 1 calc R . .
H11C H 0.6141 0.2939 0.0072 0.098 Uiso 1 1 calc R . .
C12 C 0.4970(3) 0.4067(3) 0.11448(9) 0.0514(9) Uani 1 1 d . . .
H12A H 0.4581 0.376 0.1312 0.077 Uiso 1 1 calc R . .
H12B H 0.4518 0.4361 0.0992 0.077 Uiso 1 1 calc R . .
H12C H 0.5399 0.4592 0.1231 0.077 Uiso 1 1 calc R . .
C13 C 0.5739(2) 0.2402(2) 0.22826(6) 0.0265(6) Uani 1 1 d . . .
C14 C 0.62861(19) 0.1676(2) 0.24426(6) 0.0261(5) Uani 1 1 d . . .
C15 C 0.5954(2) 0.1407(2) 0.27357(7) 0.0314(6) Uani 1 1 d . . .
H15 H 0.631 0.0912 0.2849 0.038 Uiso 1 1 calc R . .
C16 C 0.5118(2) 0.1838(3) 0.28685(7) 0.0391(7) Uani 1 1 d . . .
C17 C 0.4621(2) 0.2575(3) 0.27069(8) 0.0391(7) Uani 1 1 d . . .
H17 H 0.4055 0.288 0.2799 0.047 Uiso 1 1 calc R . .
C18 C 0.4919(2) 0.2888(2) 0.24144(7) 0.0337(6) Uani 1 1 d . . .
C19 C 0.7226(2) 0.1232(3) 0.23154(7) 0.0375(7) Uani 1 1 d . . .
H19A H 0.7235 0.051 0.2357 0.056 Uiso 1 1 calc R . .
H19B H 0.7801 0.1548 0.2415 0.056 Uiso 1 1 calc R . .
H19C H 0.7255 0.1347 0.2091 0.056 Uiso 1 1 calc R . .
C20 C 0.4780(3) 0.1518(4) 0.31901(9) 0.0631(12) Uani 1 1 d . . .
H20A H 0.5356 0.1286 0.331 0.095 Uiso 1 1 calc R . .
H20B H 0.4295 0.0974 0.3172 0.095 Uiso 1 1 calc R . .
H20C H 0.4473 0.2089 0.3296 0.095 Uiso 1 1 calc R . .
C21 C 0.4409(3) 0.3743(3) 0.22548(10) 0.0543(10) Uani 1 1 d . . .
H21A H 0.4823 0.4346 0.2271 0.081 Uiso 1 1 calc R . .
H21B H 0.3764 0.3866 0.2353 0.081 Uiso 1 1 calc R . .
H21C H 0.4308 0.3577 0.2036 0.081 Uiso 1 1 calc R . .
C22 C 0.4270(2) 0.0719(2) 0.08983(6) 0.0258(5) Uani 1 1 d . . .
C23 C 0.4804(2) -0.0022(2) 0.07328(7) 0.0295(6) Uani 1 1 d . . .
C24 C 0.4559(2) -0.0193(3) 0.04231(7) 0.0403(7) Uani 1 1 d . . .
H24 H 0.4905 -0.0696 0.0311 0.048 Uiso 1 1 calc R . .
C25 C 0.3829(3) 0.0351(3) 0.02774(8) 0.0480(9) Uani 1 1 d . . .
H25 H 0.3662 0.0212 0.0068 0.058 Uiso 1 1 calc R . .
C26 C 0.3339(3) 0.1099(3) 0.04365(7) 0.0421(8) Uani 1 1 d . . .
H26 H 0.285 0.1488 0.0332 0.05 Uiso 1 1 calc R . .
C27 C 0.3544(2) 0.1298(2) 0.07455(7) 0.0318(6) Uani 1 1 d . . .
C28 C 0.5611(2) -0.0625(2) 0.08910(7) 0.0321(6) Uani 1 1 d . . .
H28 H 0.5902 -0.0199 0.1059 0.038 Uiso 1 1 calc R . .
C29 C 0.6463(3) -0.0940(3) 0.06751(9) 0.0459(8) Uani 1 1 d . . .
H29A H 0.674 -0.0346 0.0573 0.069 Uiso 1 1 calc R . .
H29B H 0.6209 -0.1404 0.0518 0.069 Uiso 1 1 calc R . .
H29C H 0.6985 -0.1271 0.0796 0.069 Uiso 1 1 calc R . .
C30 C 0.5166(3) -0.1557(3) 0.10444(9) 0.0473(8) Uani 1 1 d . . .
H30A H 0.4618 -0.1358 0.1181 0.071 Uiso 1 1 calc R . .
H30B H 0.568 -0.1898 0.1166 0.071 Uiso 1 1 calc R . .
H30C H 0.4915 -0.2012 0.0884 0.071 Uiso 1 1 calc R . .
C31 C 0.2973(2) 0.2104(3) 0.09195(7) 0.0360(7) Uani 1 1 d . . .
H31 H 0.3418 0.2363 0.1087 0.043 Uiso 1 1 calc R . .
C32 C 0.2679(3) 0.2997(3) 0.07161(8) 0.0505(9) Uani 1 1 d . . .
H32A H 0.2418 0.3537 0.0847 0.076 Uiso 1 1 calc R . .
H32B H 0.2166 0.2789 0.0568 0.076 Uiso 1 1 calc R . .
H32C H 0.3264 0.3238 0.0603 0.076 Uiso 1 1 calc R . .
C33 C 0.2054(3) 0.1661(3) 0.10751(9) 0.0503(9) Uani 1 1 d . . .
H33A H 0.1604 0.1395 0.0917 0.075 Uiso 1 1 calc R . .
H33B H 0.1712 0.2185 0.1194 0.075 Uiso 1 1 calc R . .
H33C H 0.2256 0.112 0.1215 0.075 Uiso 1 1 calc R . .
C34 C 0.2726(2) -0.0664(3) 0.15732(8) 0.0414(8) Uani 1 1 d . . .
H34A H 0.2448 -0.1333 0.161 0.062 Uiso 1 1 calc R . .
H34B H 0.2869 -0.0582 0.1352 0.062 Uiso 1 1 calc R . .
H34C H 0.2245 -0.0155 0.1639 0.062 Uiso 1 1 calc R . .
C35 C 0.3471(2) -0.0705(2) 0.20855(7) 0.0376(7) Uani 1 1 d . . .
H35A H 0.4094 -0.0626 0.2201 0.056 Uiso 1 1 calc R . .
H35B H 0.3208 -0.1381 0.2118 0.056 Uiso 1 1 calc R . .
H35C H 0.2985 -0.0211 0.2159 0.056 Uiso 1 1 calc R . .
N1 N 0.44584(16) 0.08555(17) 0.12137(5) 0.0241(5) Uani 1 1 d . . .
N2 N 0.62927(18) 0.28072(19) 0.14897(6) 0.0338(6) Uani 1 1 d . . .
N3 N 0.60733(18) 0.27061(18) 0.19783(5) 0.0295(5) Uani 1 1 d . . .
N4 N 0.36586(17) -0.05479(18) 0.17534(6) 0.0285(5) Uani 1 1 d . . .
H4 H 0.4058 -0.1083 0.1693 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.31943(5) 0.18263(5) 0.186256(17) 0.03163(16) Uani 1 1 d . . .
Cl2 Cl 0.59582(5) -0.02424(6) 0.179798(18) 0.03436(17) Uani 1 1 d . . .
Zr1 Zr 0.460539(17) 0.091454(18) 0.163503(6) 0.01991(9) Uani 1 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 0 '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'
Cl Cl 0.1484 0.1585 '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
N3 C1 N2 102.8(2) . . ?
N3 C1 Zr1 128.21(19) . . ?
N2 C1 Zr1 128.83(19) . . ?
C3 C2 N2 106.3(3) . . ?
C3 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
C2 C3 N3 107.3(3) . . ?
C2 C3 H3 126.4 . . ?
N3 C3 H3 126.4 . . ?
C9 C4 C5 122.7(3) . . ?
C9 C4 N2 118.5(3) . . ?
C5 C4 N2 118.8(3) . . ?
C6 C5 C4 117.6(3) . . ?
C6 C5 C10 120.5(3) . . ?
C4 C5 C10 121.9(3) . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 C11 120.7(3) . . ?
C6 C7 C11 119.7(3) . . ?
C7 C8 C9 121.4(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C8 117.4(3) . . ?
C4 C9 C12 121.7(3) . . ?
C8 C9 C12 120.8(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.3(3) . . ?
C14 C13 N3 118.6(2) . . ?
C18 C13 N3 118.9(3) . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 C19 120.2(3) . . ?
C13 C14 C19 122.4(3) . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15 119 . . ?
C14 C15 H15 119 . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 C20 121.1(3) . . ?
C15 C16 C20 120.2(3) . . ?
C16 C17 C18 122.3(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C13 117.2(3) . . ?
C17 C18 C21 121.0(3) . . ?
C13 C18 C21 121.8(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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 . . ?
N1 C22 C27 120.7(2) . . ?
N1 C22 C23 119.4(2) . . ?
C27 C22 C23 119.9(2) . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 C28 120.9(3) . . ?
C22 C23 C28 120.5(2) . . ?
C25 C24 C23 121.4(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 118.9(3) . . ?
C26 C27 C31 120.6(3) . . ?
C22 C27 C31 120.5(2) . . ?
C23 C28 C30 110.3(3) . . ?
C23 C28 C29 114.0(3) . . ?
C30 C28 C29 109.4(3) . . ?
C23 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
C29 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C33 110.6(3) . . ?
C27 C31 C32 113.5(3) . . ?
C33 C31 C32 110.2(3) . . ?
C27 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C22 N1 Zr1 173.36(19) . . ?
C1 N2 C2 111.7(3) . . ?
C1 N2 C4 125.9(2) . . ?
C2 N2 C4 122.4(2) . . ?
C1 N3 C3 111.9(2) . . ?
C1 N3 C13 124.7(2) . . ?
C3 N3 C13 123.4(2) . . ?
C35 N4 C34 110.6(2) . . ?
C35 N4 Zr1 114.63(19) . . ?
C34 N4 Zr1 115.09(18) . . ?
C35 N4 H4 105.1 . . ?
C34 N4 H4 105.1 . . ?
Zr1 N4 H4 105.1 . . ?
N1 Zr1 N4 96.88(9) . . ?
N1 Zr1 C1 103.30(9) . . ?
N4 Zr1 C1 159.04(9) . . ?
N1 Zr1 Cl1 109.56(7) . . ?
N4 Zr1 Cl1 84.74(6) . . ?
C1 Zr1 Cl1 93.68(7) . . ?
N1 Zr1 Cl2 109.45(7) . . ?
N4 Zr1 Cl2 79.69(6) . . ?
C1 Zr1 Cl2 88.22(7) . . ?
Cl1 Zr1 Cl2 139.34(3) . . ?
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
C1 N3 1.359(3) . ?
C1 N2 1.369(4) . ?
C1 Zr1 2.425(3) . ?
C2 C3 1.335(5) . ?
C2 N2 1.383(4) . ?
C2 H2 0.95 . ?
C3 N3 1.375(4) . ?
C3 H3 0.95 . ?
C4 C9 1.389(4) . ?
C4 C5 1.398(5) . ?
C4 N2 1.432(4) . ?
C5 C6 1.385(4) . ?
C5 C10 1.503(4) . ?
C6 C7 1.393(5) . ?
C6 H6 0.95 . ?
C7 C8 1.371(5) . ?
C7 C11 1.530(5) . ?
C8 C9 1.401(4) . ?
C8 H8 0.95 . ?
C9 C12 1.504(5) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.399(4) . ?
C13 C18 1.399(4) . ?
C13 N3 1.446(4) . ?
C14 C15 1.388(4) . ?
C14 C19 1.499(4) . ?
C15 C16 1.385(5) . ?
C15 H15 0.95 . ?
C16 C17 1.378(5) . ?
C16 C20 1.521(5) . ?
C17 C18 1.388(5) . ?
C17 H17 0.95 . ?
C18 C21 1.499(5) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 N1 1.396(3) . ?
C22 C27 1.408(4) . ?
C22 C23 1.415(4) . ?
C23 C24 1.395(4) . ?
C23 C28 1.514(4) . ?
C24 C25 1.372(5) . ?
C24 H24 0.95 . ?
C25 C26 1.380(5) . ?
C25 H25 0.95 . ?
C26 C27 1.387(4) . ?
C26 H26 0.95 . ?
C27 C31 1.520(4) . ?
C28 C30 1.531(5) . ?
C28 C29 1.534(4) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C33 1.525(5) . ?
C31 C32 1.532(5) . ?
C31 H31 1 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 N4 1.482(4) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 N4 1.470(4) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
N1 Zr1 1.830(2) . ?
N4 Zr1 2.385(2) . ?
N4 H4 0.93 . ?
Cl1 Zr1 2.4576(7) . ?
Cl2 Zr1 2.4866(7) . ?
