#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:46:28 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178700 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/11/4081121.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_4081121
loop_
_publ_author_name
'Ren, Shikuo'
'Qiu, Zaozao'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis of Neutral Group 4 Metal--Carboryne Complexes and Their
 Reactivity toward Unsaturated Molecules
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              4292
_journal_paper_doi               10.1021/om400458r
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C16 H34 Cl2 N4 Zr'
_chemical_formula_weight         444.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.016(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.9744(17)
_cell_length_b                   31.110(5)
_cell_length_c                   14.936(3)
_cell_measurement_reflns_used    5388
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.00
_cell_measurement_theta_min      2.36
_cell_volume                     4549.3(14)
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24282
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.084633
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0494
_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)+(0.0851P)²+2.4772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                5906
_reflns_number_total             7988
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400458r_si_003.cif
_cod_data_source_block           1e
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4549.4(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4081121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Zr1 Zr 0.62781(4) 0.524360(12) 0.76412(3) 0.04494(14) Uani 1 1 d .
Zr1' Zr 0.80817(4) 0.718109(13) 0.37816(3) 0.05309(15) Uani 1 1 d .
Cl1 Cl 0.39433(12) 0.51420(4) 0.78599(9) 0.0717(3) Uani 1 1 d .
Cl1' Cl 1.04579(14) 0.73811(4) 0.39140(12) 0.0906(5) Uani 1 1 d .
Cl2 Cl 0.66402(13) 0.45118(3) 0.71771(9) 0.0699(3) Uani 1 1 d .
Cl2' Cl 0.8188(2) 0.70365(5) 0.53860(10) 0.1093(6) Uani 1 1 d .
N1' N 0.7048(4) 0.78026(13) 0.3792(3) 0.0688(11) Uani 1 1 d .
N1 N 0.5607(4) 0.55806(12) 0.6341(2) 0.0614(9) Uani 1 1 d .
N2 N 0.7805(4) 0.54852(12) 0.6885(3) 0.0590(9) Uani 1 1 d .
N2' N 0.7412(4) 0.75352(13) 0.2490(3) 0.0660(10) Uani 1 1 d .
N3 N 0.6731(4) 0.57904(11) 0.8592(3) 0.0596(9) Uani 1 1 d .
N3' N 0.8421(4) 0.65445(11) 0.3229(3) 0.0656(10) Uani 1 1 d .
N4 N 0.7332(4) 0.51335(11) 0.9057(2) 0.0537(8) Uani 1 1 d .
N4' N 0.6344(4) 0.67445(15) 0.3343(3) 0.0758(12) Uani 1 1 d .
C1 C 0.4362(6) 0.56894(18) 0.5673(4) 0.0791(15) Uani 1 1 d .
H1A H 0.4642 0.5798 0.5121 0.095 Uiso 1 1 calc R
C1' C 0.6710(7) 0.8151(2) 0.4391(4) 0.0955(19) Uani 1 1 d .
H1'A H 0.6692 0.8422 0.4054 0.115 Uiso 1 1 calc R
C2 C 0.3476(6) 0.5305(2) 0.5416(4) 0.0937(18) Uani 1 1 d .
H2A H 0.3987 0.5086 0.5175 0.140 Uiso 1 1 calc R
H2B H 0.2699 0.5384 0.4962 0.140 Uiso 1 1 calc R
H2C H 0.3173 0.5196 0.5945 0.140 Uiso 1 1 calc R
C2' C 0.7750(9) 0.8192(3) 0.5234(5) 0.131(3) Uani 1 1 d .
H2'A H 0.7499 0.8422 0.5599 0.197 Uiso 1 1 calc R
H2'B H 0.8621 0.8254 0.5079 0.197 Uiso 1 1 calc R
H2'C H 0.7806 0.7928 0.5571 0.197 Uiso 1 1 calc R
C3 C 0.3576(8) 0.6041(2) 0.6041(5) 0.140(3) Uani 1 1 d .
H3A H 0.4156 0.6286 0.6197 0.210 Uiso 1 1 calc R
H3B H 0.3271 0.5939 0.6576 0.210 Uiso 1 1 calc R
H3C H 0.2800 0.6120 0.5586 0.210 Uiso 1 1 calc R
C3' C 0.5318(10) 0.8084(3) 0.4607(8) 0.187(5) Uani 1 1 d .
H3'A H 0.4658 0.8060 0.4050 0.281 Uiso 1 1 calc R
H3'B H 0.5090 0.8324 0.4954 0.281 Uiso 1 1 calc R
H3'C H 0.5314 0.7825 0.4957 0.281 Uiso 1 1 calc R
C4 C 0.6867(5) 0.56420(14) 0.6201(3) 0.0629(12) Uani 1 1 d .
C4' C 0.6919(5) 0.78611(15) 0.2891(3) 0.0657(12) Uani 1 1 d .
C5 C 0.7217(7) 0.5857(2) 0.5375(4) 0.102(2) Uani 1 1 d .
H5A H 0.6729 0.6124 0.5267 0.154 Uiso 1 1 calc R
H5B H 0.6964 0.5673 0.4854 0.154 Uiso 1 1 calc R
H5C H 0.8181 0.5912 0.5476 0.154 Uiso 1 1 calc R
C5' C 0.6272(7) 0.82536(19) 0.2383(5) 0.101(2) Uani 1 1 d .
H5'1 H 0.5984 0.8449 0.2807 0.152 Uiso 1 1 calc R
H5'2 H 0.5497 0.8167 0.1935 0.152 Uiso 1 1 calc R
H5'3 H 0.6927 0.8393 0.2087 0.152 Uiso 1 1 calc R
C6' C 0.7410(7) 0.7514(2) 0.1521(4) 0.0918(18) Uani 1 1 d .
H6'A H 0.6714 0.7713 0.1205 0.110 Uiso 1 1 calc R
C6 C 0.9281(5) 0.55102(19) 0.6919(4) 0.0807(15) Uani 1 1 d .
H6A H 0.9482 0.5769 0.6595 0.097 Uiso 1 1 calc R
C7' C 0.7108(7) 0.7080(2) 0.1141(4) 0.104(2) Uani 1 1 d .
H7'A H 0.6211 0.6996 0.1216 0.156 Uiso 1 1 calc R
H7'B H 0.7769 0.6881 0.1455 0.156 Uiso 1 1 calc R
H7'C H 0.7149 0.7082 0.0504 0.156 Uiso 1 1 calc R
C7 C 0.9775(7) 0.5127(3) 0.6484(8) 0.169(5) Uani 1 1 d .
H7A H 0.9323 0.5112 0.5857 0.254 Uiso 1 1 calc R
H7B H 0.9580 0.4872 0.6798 0.254 Uiso 1 1 calc R
H7C H 1.0743 0.5150 0.6516 0.254 Uiso 1 1 calc R
C8 C 0.9997(6) 0.5543(3) 0.7915(5) 0.109(2) Uani 1 1 d .
H8A H 0.9680 0.5794 0.8186 0.164 Uiso 1 1 calc R
H8B H 1.0965 0.5563 0.7948 0.164 Uiso 1 1 calc R
H8C H 0.9797 0.5291 0.8239 0.164 Uiso 1 1 calc R
C8' C 0.8806(11) 0.7662(3) 0.1359(6) 0.169(4) Uani 1 1 d .
H8'A H 0.8989 0.7947 0.1598 0.253 Uiso 1 1 calc R
H8'B H 0.8807 0.7663 0.0716 0.253 Uiso 1 1 calc R
H8'C H 0.9499 0.7470 0.1661 0.253 Uiso 1 1 calc R
C9' C 0.9520(6) 0.62492(16) 0.3090(5) 0.0899(18) Uani 1 1 d .
H9'A H 0.9099 0.5975 0.2868 0.108 Uiso 1 1 calc R
C9 C 0.6517(6) 0.62572(15) 0.8658(4) 0.0770(14) Uani 1 1 d .
H9A H 0.7072 0.6365 0.9226 0.092 Uiso 1 1 calc R
C10' C 1.0290(8) 0.6413(3) 0.2399(5) 0.130(3) Uani 1 1 d .
H10A H 0.9675 0.6454 0.1828 0.195 Uiso 1 1 calc R
H10B H 1.0983 0.6210 0.2323 0.195 Uiso 1 1 calc R
H10C H 1.0711 0.6683 0.2602 0.195 Uiso 1 1 calc R
C10 C 0.5064(8) 0.6357(2) 0.8644(6) 0.130(3) Uani 1 1 d .
H10D H 0.4783 0.6224 0.9158 0.195 Uiso 1 1 calc R
H10E H 0.4517 0.6249 0.8090 0.195 Uiso 1 1 calc R
H10F H 0.4950 0.6663 0.8674 0.195 Uiso 1 1 calc R
C11 C 0.6957(8) 0.64798(18) 0.7848(5) 0.110(2) Uani 1 1 d .
H11A H 0.7910 0.6427 0.7865 0.166 Uiso 1 1 calc R
H11B H 0.6805 0.6784 0.7881 0.166 Uiso 1 1 calc R
H11C H 0.6433 0.6369 0.7289 0.166 Uiso 1 1 calc R
C11' C 1.0468(7) 0.6167(2) 0.4005(5) 0.115(2) Uani 1 1 d .
H11D H 0.9945 0.6060 0.4435 0.172 Uiso 1 1 calc R
H11E H 1.0910 0.6430 0.4229 0.172 Uiso 1 1 calc R
H11F H 1.1144 0.5958 0.3926 0.172 Uiso 1 1 calc R
C12 C 0.7151(4) 0.55382(14) 0.9305(3) 0.0562(11) Uani 1 1 d .
C12' C 0.7111(5) 0.64368(16) 0.3104(3) 0.0679(13) Uani 1 1 d .
C13 C 0.7372(6) 0.56893(19) 1.0287(3) 0.0799(15) Uani 1 1 d .
H13A H 0.8300 0.5783 1.0477 0.120 Uiso 1 1 calc R
H13B H 0.7191 0.5457 1.0670 0.120 Uiso 1 1 calc R
H13C H 0.6765 0.5924 1.0337 0.120 Uiso 1 1 calc R
C13' C 0.6590(8) 0.6010(2) 0.2716(5) 0.119(3) Uani 1 1 d .
H13D H 0.7341 0.5840 0.2597 0.179 Uiso 1 1 calc R
H13E H 0.5948 0.6055 0.2157 0.179 Uiso 1 1 calc R
H13F H 0.6149 0.5863 0.3145 0.179 Uiso 1 1 calc R
C14 C 0.7681(5) 0.47804(15) 0.9710(3) 0.0676(13) Uani 1 1 d .
H14A H 0.8017 0.4905 1.0314 0.081 Uiso 1 1 calc R
C14' C 0.4831(7) 0.6720(3) 0.3227(6) 0.121(3) Uani 1 1 d .
H14B H 0.4521 0.6439 0.2970 0.145 Uiso 1 1 calc R
C15 C 0.6462(6) 0.45076(19) 0.9768(4) 0.0918(18) Uani 1 1 d .
H15A H 0.5770 0.4682 0.9954 0.138 Uiso 1 1 calc R
H15B H 0.6725 0.4282 1.0206 0.138 Uiso 1 1 calc R
H15C H 0.6111 0.4384 0.9181 0.138 Uiso 1 1 calc R
C15' C 0.4168(9) 0.7055(7) 0.2633(8) 0.389(16) Uani 1 1 d .
H15D H 0.4413 0.7028 0.2044 0.583 Uiso 1 1 calc R
H15E H 0.4455 0.7330 0.2888 0.583 Uiso 1 1 calc R
H15F H 0.3196 0.7028 0.2570 0.583 Uiso 1 1 calc R
C16 C 0.8819(6) 0.45127(19) 0.9451(4) 0.0926(18) Uani 1 1 d .
H16A H 0.9594 0.4693 0.9431 0.139 Uiso 1 1 calc R
H16B H 0.8508 0.4386 0.8862 0.139 Uiso 1 1 calc R
H16C H 0.9076 0.4290 0.9896 0.139 Uiso 1 1 calc R
C16' C 0.4404(8) 0.6774(4) 0.4076(7) 0.183(5) Uani 1 1 d .
H16D H 0.4718 0.6535 0.4468 0.274 Uiso 1 1 calc R
H16E H 0.3425 0.6787 0.3975 0.274 Uiso 1 1 calc R
H16F H 0.4781 0.7035 0.4359 0.274 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'
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
N2 Zr1 N1 60.37(14)
N2 Zr1 N4 107.24(14)
N1 Zr1 N4 158.88(13)
N2 Zr1 N3 89.43(14)
N1 Zr1 N3 101.04(14)
N4 Zr1 N3 60.01(13)
N2 Zr1 Cl2 91.06(10)
N1 Zr1 Cl2 103.42(11)
N4 Zr1 Cl2 93.36(9)
N3 Zr1 Cl2 152.08(10)
N2 Zr1 Cl1 152.82(10)
N1 Zr1 Cl1 92.46(11)
N4 Zr1 Cl1 98.32(10)
N3 Zr1 Cl1 95.59(11)
Cl2 Zr1 Cl1 96.61(5)
N2 Zr1 C12 103.25(14)
N1 Zr1 C12 131.13(14)
N4 Zr1 C12 30.37(13)
N3 Zr1 C12 30.11(13)
Cl2 Zr1 C12 123.73(10)
Cl1 Zr1 C12 94.06(10)
N2 Zr1 C4 30.35(14)
N1 Zr1 C4 30.03(14)
N4 Zr1 C4 135.63(15)
N3 Zr1 C4 96.44(15)
Cl2 Zr1 C4 97.99(11)
Cl1 Zr1 C4 122.49(12)
C12 Zr1 C4 121.29(14)
N1' Zr1' N3' 154.70(15)
N1' Zr1' N4' 101.63(17)
N3' Zr1' N4' 60.05(16)
N1' Zr1' N2' 60.17(15)
N3' Zr1' N2' 99.44(15)
N4' Zr1' N2' 87.61(17)
N1' Zr1' Cl2' 95.10(12)
N3' Zr1' Cl2' 102.92(11)
N4' Zr1' Cl2' 93.62(13)
N2' Zr1' Cl2' 154.84(12)
N1' Zr1' Cl1' 103.12(12)
N3' Zr1' Cl1' 92.51(11)
N4' Zr1' Cl1' 152.33(13)
N2' Zr1' Cl1' 94.06(12)
Cl2' Zr1' Cl1' 96.31(7)
N1' Zr1' C12' 129.68(17)
N3' Zr1' C12' 30.16(16)
N4' Zr1' C12' 29.90(16)
N2' Zr1' C12' 94.30(16)
Cl2' Zr1' C12' 99.23(11)
Cl1' Zr1' C12' 122.61(13)
N1' Zr1' C4' 30.32(15)
N3' Zr1' C4' 128.04(15)
N4' Zr1' C4' 95.67(17)
N2' Zr1' C4' 29.85(14)
Cl2' Zr1' C4' 125.33(13)
Cl1' Zr1' C4' 99.43(12)
C12' Zr1' C4' 114.55(16)
C4' N1' C1' 121.2(4)
C4' N1' Zr1' 93.9(3)
C1' N1' Zr1' 144.0(4)
C4 N1 C1 124.1(4)
C4 N1 Zr1 94.0(3)
C1 N1 Zr1 141.4(3)
C4 N2 C6 123.9(4)
C4 N2 Zr1 93.8(3)
C6 N2 Zr1 142.4(3)
C4' N2' C6' 124.0(4)
C4' N2' Zr1' 93.6(3)
C6' N2' Zr1' 142.4(3)
C12 N3 C9 123.9(4)
C12 N3 Zr1 93.2(2)
C9 N3 Zr1 142.0(3)
C12' N3' C9' 124.1(4)
C12' N3' Zr1' 93.6(3)
C9' N3' Zr1' 141.9(3)
C12 N4 C14 123.4(4)
C12 N4 Zr1 93.1(3)
C14 N4 Zr1 139.9(3)
C12' N4' C14' 124.1(5)
C12' N4' Zr1' 93.7(3)
C14' N4' Zr1' 142.2(4)
N1 C1 C2 111.7(4)
N1 C1 C3 110.4(5)
C2 C1 C3 110.5(6)
C2' C1' N1' 112.0(5)
C2' C1' C3' 110.9(7)
N1' C1' C3' 110.8(6)
N1 C4 N2 111.8(4)
N1 C4 C5 124.7(5)
N2 C4 C5 123.5(5)
N1 C4 Zr1 55.9(2)
N2 C4 Zr1 55.9(2)
C5 C4 Zr1 178.5(4)
N2' C4' N1' 112.3(4)
N2' C4' C5' 123.5(5)
N1' C4' C5' 124.2(5)
N2' C4' Zr1' 56.5(2)
N1' C4' Zr1' 55.8(2)
C5' C4' Zr1' 179.2(4)
N2' C6' C7' 112.8(5)
N2' C6' C8' 108.5(6)
C7' C6' C8' 109.9(6)
N2 C6 C7 110.9(5)
N2 C6 C8 108.5(4)
C7 C6 C8 110.3(6)
N3' C9' C10' 112.3(5)
N3' C9' C11' 109.1(5)
C10' C9' C11' 111.3(6)
N3 C9 C10 111.2(5)
N3 C9 C11 109.0(4)
C10 C9 C11 108.8(6)
N3 C12 N4 112.0(4)
N3 C12 C13 124.0(4)
N4 C12 C13 123.9(4)
N3 C12 Zr1 56.7(2)
N4 C12 Zr1 56.5(2)
C13 C12 Zr1 168.8(3)
N4' C12' N3' 112.7(4)
N4' C12' C13' 124.8(5)
N3' C12' C13' 122.5(5)
N4' C12' Zr1' 56.4(2)
N3' C12' Zr1' 56.3(2)
C13' C12' Zr1' 178.7(5)
N4 C14 C15 111.8(4)
N4 C14 C16 109.6(4)
C15 C14 C16 111.0(5)
C16' C14' C15' 106.5(9)
C16' C14' N4' 111.1(7)
C15' C14' N4' 111.7(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Zr1 N2 2.194(4)
Zr1 N1 2.196(3)
Zr1 N4 2.201(3)
Zr1 N3 2.207(3)
Zr1 Cl2 2.4270(12)
Zr1 Cl1 2.4332(13)
Zr1 C12 2.635(4)
Zr1 C4 2.644(4)
Zr1' N1' 2.193(4)
Zr1' N3' 2.196(4)
Zr1' N4' 2.201(4)
Zr1' N2' 2.211(4)
Zr1' Cl2' 2.4206(16)
Zr1' Cl1' 2.4216(14)
Zr1' C12' 2.636(5)
Zr1' C4' 2.646(5)
N1' C4' 1.339(6)
N1' C1' 1.484(7)
N1 C4 1.327(6)
N1 C1 1.476(6)
N2 C4 1.339(6)
N2 C6 1.466(6)
N2' C4' 1.320(6)
N2' C6' 1.449(6)
N3 C12 1.324(5)
N3 C9 1.474(6)
N3' C12' 1.327(6)
N3' C9' 1.475(7)
N4 C12 1.334(5)
N4 C14 1.466(6)
N4' C12' 1.317(7)
N4' C14' 1.488(7)
C1 C2 1.493(8)
C1 C3 1.509(8)
C1' C2' 1.476(9)
C1' C3' 1.499(10)
C4 C5 1.502(7)
C4' C5' 1.515(7)
C6' C7' 1.473(8)
C6' C8' 1.529(10)
C6 C7 1.486(9)
C6 C8 1.525(8)
C9' C10' 1.490(9)
C9' C11' 1.528(9)
C9 C10 1.478(9)
C9 C11 1.530(8)
C12 C13 1.517(6)
C12' C13' 1.500(7)
C14 C15 1.498(7)
C14 C16 1.517(7)
C14' C16' 1.423(11)
C14' C15' 1.444(15)
