#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/24/4072450.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_4072450
loop_
_publ_author_name
'Klamo, Sara B.'
'Wendt, Ola F.'
'Henling, Larry M.'
'Day, Michael W.'
'Bercaw, John E.'
_publ_section_title
;
 Dialkyl and Methyl-Alkyl Zirconocenes:  Synthesis and
 Characterization of Zirconocene-Alkyls That Model the Polymeryl Chain in
 Alkene Polymerizations
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3018
_journal_paper_doi               10.1021/om0601302
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C20 H31 Cl Zr'
_chemical_formula_sum            'C20 H31 Cl Zr'
_chemical_formula_weight         398.12
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.6260(10)
_cell_angle_beta                 104.3560(10)
_cell_angle_gamma                100.4190(10)
_cell_formula_units_Z            4
_cell_length_a                   8.9772(2)
_cell_length_b                   13.5673(4)
_cell_length_c                   17.2242(5)
_cell_measurement_reflns_used    22335
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.84
_cell_measurement_theta_min      2.37
_cell_volume                     1930.85(9)
_computing_cell_refinement       'Bruker SAINT v6.45'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT v6.45'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.830
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω scans at 7 φ settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            54797
_diffrn_reflns_theta_full        46.45
_diffrn_reflns_theta_max         46.45
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.8382
_exptl_absorpt_correction_T_min  0.7857
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     413
_refine_ls_number_reflns         28459
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                18839
_reflns_number_total             28459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0601302si20060210_073335.cif
_cod_data_source_block           sbk11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072450
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zr1 Zr 0.782823(13) 0.153269(8) 0.261734(7) 0.00950(2) Uani 1 1 d .
Cl1 Cl 0.65520(4) -0.03161(2) 0.201374(19) 0.01834(6) Uani 1 1 d .
C1A C 0.90558(17) 0.11801(11) 0.14333(9) 0.0210(3) Uani 1 1 d .
H1A H 0.8507 0.0619 0.0960 0.025 Uiso 1 1 calc R
C2A C 1.01640(17) 0.11299(11) 0.21557(9) 0.0217(3) Uani 1 1 d .
H2A H 1.0487 0.0526 0.2255 0.026 Uiso 1 1 calc R
C3A C 1.07057(15) 0.21216(12) 0.27003(9) 0.0199(3) Uani 1 1 d .
H3A H 1.1476 0.2311 0.3229 0.024 Uiso 1 1 calc R
C4A C 0.99075(15) 0.27943(10) 0.23278(8) 0.0170(2) Uani 1 1 d .
H4A H 1.0023 0.3510 0.2566 0.020 Uiso 1 1 calc R
C5A C 0.89080(16) 0.22067(10) 0.15374(8) 0.0174(2) Uani 1 1 d .
H5A H 0.8248 0.2463 0.1143 0.021 Uiso 1 1 calc R
C6A C 0.75296(14) 0.09786(9) 0.39102(7) 0.01163(18) Uani 1 1 d .
C7A C 0.91193(14) 0.15598(9) 0.40989(7) 0.01223(19) Uani 1 1 d .
C8A C 0.90805(14) 0.26096(9) 0.41091(7) 0.01208(19) Uani 1 1 d .
C9A C 0.74677(14) 0.26688(9) 0.39085(7) 0.01143(18) Uani 1 1 d .
C10A C 0.65077(13) 0.16570(9) 0.37822(7) 0.01134(18) Uani 1 1 d .
C11A C 0.70257(16) -0.01234(9) 0.39489(8) 0.0175(2) Uani 1 1 d .
H11A H 0.7798 -0.0504 0.3817 0.026 Uiso 1 1 calc R
H11B H 0.5981 -0.0452 0.3547 0.026 Uiso 1 1 calc R
H11C H 0.6969 -0.0133 0.4508 0.026 Uiso 1 1 calc R
C12A C 1.05662(15) 0.11538(11) 0.43642(8) 0.0177(2) Uani 1 1 d .
H12A H 1.1516 0.1678 0.4414 0.027 Uiso 1 1 calc R
H12B H 1.0490 0.0520 0.3950 0.027 Uiso 1 1 calc R
H12C H 1.0635 0.0999 0.4902 0.027 Uiso 1 1 calc R
C13A C 1.04662(15) 0.35464(10) 0.44362(8) 0.0177(2) Uani 1 1 d .
H13A H 1.0291 0.4044 0.4103 0.027 Uiso 1 1 calc R
H13B H 1.1439 0.3332 0.4404 0.027 Uiso 1 1 calc R
H13C H 1.0569 0.3873 0.5015 0.027 Uiso 1 1 calc R
C14A C 0.69329(16) 0.36602(9) 0.39394(8) 0.0164(2) Uani 1 1 d .
H14A H 0.7214 0.4062 0.4518 0.025 Uiso 1 1 calc R
H14B H 0.5781 0.3498 0.3692 0.025 Uiso 1 1 calc R
H14C H 0.7455 0.4067 0.3629 0.025 Uiso 1 1 calc R
C15A C 0.47427(14) 0.13450(10) 0.36086(8) 0.0172(2) Uani 1 1 d .
H15A H 0.4301 0.1946 0.3555 0.026 Uiso 1 1 calc R
H15B H 0.4492 0.1090 0.4066 0.026 Uiso 1 1 calc R
H15C H 0.4282 0.0795 0.3091 0.026 Uiso 1 1 calc R
C16A C 0.58173(14) 0.22551(10) 0.20178(7) 0.0139(2) Uani 1 1 d .
H16A H 0.5258 0.2394 0.2441 0.017 Uiso 1 1 calc R
H16B H 0.6374 0.2944 0.1996 0.017 Uiso 1 1 calc R
C17A C 0.44714(15) 0.18347(10) 0.11775(8) 0.0164(2) Uani 1 1 d .
C18A C 0.50795(18) 0.16026(13) 0.04239(8) 0.0274(3) Uani 1 1 d .
H18A H 0.5697 0.1080 0.0475 0.041 Uiso 1 1 calc R
H18B H 0.5753 0.2240 0.0394 0.041 Uiso 1 1 calc R
H18C H 0.4178 0.1339 -0.0081 0.041 Uiso 1 1 calc R
C19A C 0.35081(19) 0.26595(13) 0.10814(10) 0.0299(3) Uani 1 1 d .
H19A H 0.2662 0.2414 0.0553 0.045 Uiso 1 1 calc R
H19B H 0.4209 0.3309 0.1091 0.045 Uiso 1 1 calc R
H19C H 0.3042 0.2780 0.1539 0.045 Uiso 1 1 calc R
C20A C 0.33490(16) 0.08425(12) 0.11776(9) 0.0253(3) Uani 1 1 d .
H20A H 0.2453 0.0627 0.0670 0.038 Uiso 1 1 calc R
H20B H 0.2955 0.0972 0.1662 0.038 Uiso 1 1 calc R
H20C H 0.3919 0.0292 0.1202 0.038 Uiso 1 1 calc R
Zr2 Zr 0.909951(13) 0.310284(8) 0.745031(7) 0.00961(2) Uani 1 1 d .
Cl2 Cl 1.03830(4) 0.44213(2) 0.688845(19) 0.01608(5) Uani 1 1 d .
C1B C 0.85653(16) 0.19519(10) 0.59964(8) 0.0191(2) Uani 1 1 d .
H1B H 0.8345 0.2248 0.5538 0.023 Uiso 1 1 calc R
C2B C 1.00788(17) 0.19173(10) 0.64639(9) 0.0217(3) Uani 1 1 d .
H2B H 1.1054 0.2178 0.6368 0.026 Uiso 1 1 calc R
C3B C 0.99058(17) 0.14353(10) 0.70916(9) 0.0211(3) Uani 1 1 d .
H3B H 1.0734 0.1310 0.7495 0.025 Uiso 1 1 calc R
C4B C 0.82599(17) 0.11672(9) 0.70139(8) 0.0197(2) Uani 1 1 d .
H4B H 0.7792 0.0839 0.7363 0.024 Uiso 1 1 calc R
C5B C 0.74478(16) 0.14724(10) 0.63297(8) 0.0178(2) Uani 1 1 d .
H5B H 0.6331 0.1371 0.6128 0.021 Uiso 1 1 calc R
C6B C 1.10361(14) 0.43252(9) 0.87897(7) 0.0141(2) Uani 1 1 d .
C7B C 1.12550(14) 0.33150(9) 0.87813(7) 0.0144(2) Uani 1 1 d .
C8B C 0.98446(15) 0.27125(10) 0.88608(7) 0.0158(2) Uani 1 1 d .
C9B C 0.87548(15) 0.33557(10) 0.88918(7) 0.0159(2) Uani 1 1 d .
C10B C 0.95020(15) 0.43555(9) 0.88536(7) 0.0143(2) Uani 1 1 d .
C11B C 1.23248(17) 0.52251(10) 0.88203(9) 0.0227(3) Uani 1 1 d .
H11D H 1.1851 0.5777 0.8658 0.034 Uiso 1 1 calc R
H11E H 1.2913 0.4995 0.8438 0.034 Uiso 1 1 calc R
H11F H 1.3049 0.5489 0.9386 0.034 Uiso 1 1 calc R
C12B C 1.27929(16) 0.30100(11) 0.88042(9) 0.0219(3) Uani 1 1 d .
H12D H 1.3591 0.3389 0.9332 0.033 Uiso 1 1 calc R
H12E H 1.3158 0.3180 0.8345 0.033 Uiso 1 1 calc R
H12F H 1.2631 0.2262 0.8750 0.033 Uiso 1 1 calc R
C13B C 0.96376(19) 0.16625(11) 0.90377(9) 0.0266(3) Uani 1 1 d .
H13D H 1.0350 0.1291 0.8821 0.040 Uiso 1 1 calc R
H13E H 0.8538 0.1265 0.8769 0.040 Uiso 1 1 calc R
H13F H 0.9891 0.1747 0.9638 0.040 Uiso 1 1 calc R
C14B C 0.71849(17) 0.30337(13) 0.90495(9) 0.0270(3) Uani 1 1 d .
H14D H 0.7361 0.3053 0.9638 0.040 Uiso 1 1 calc R
H14E H 0.6644 0.2327 0.8711 0.040 Uiso 1 1 calc R
H14F H 0.6528 0.3511 0.8903 0.040 Uiso 1 1 calc R
C15B C 0.88570(18) 0.53123(11) 0.89497(9) 0.0223(3) Uani 1 1 d .
H15D H 0.9472 0.5808 0.9480 0.033 Uiso 1 1 calc R
H15E H 0.7744 0.5119 0.8937 0.033 Uiso 1 1 calc R
H15F H 0.8937 0.5631 0.8494 0.033 Uiso 1 1 calc R
C16B C 0.65726(14) 0.34057(10) 0.71930(8) 0.0157(2) Uani 1 1 d .
H16C H 0.5881 0.2751 0.7197 0.019 Uiso 1 1 calc R
H16D H 0.6617 0.3920 0.7701 0.019 Uiso 1 1 calc R
C17B C 0.55853(14) 0.37581(10) 0.64717(8) 0.0163(2) Uani 1 1 d .
C18B C 0.5091(2) 0.29568(14) 0.56339(9) 0.0345(4) Uani 1 1 d .
H18D H 0.4492 0.2300 0.5675 0.052 Uiso 1 1 calc R
H18E H 0.6039 0.2848 0.5478 0.052 Uiso 1 1 calc R
H18F H 0.4427 0.3209 0.5212 0.052 Uiso 1 1 calc R
C19B C 0.40718(18) 0.39365(15) 0.66703(11) 0.0348(4) Uani 1 1 d .
H19D H 0.3390 0.4107 0.6202 0.052 Uiso 1 1 calc R
H19E H 0.4347 0.4511 0.7168 0.052 Uiso 1 1 calc R
H19F H 0.3509 0.3306 0.6768 0.052 Uiso 1 1 calc R
C20B C 0.64707(18) 0.47844(13) 0.63826(12) 0.0347(4) Uani 1 1 d .
H20D H 0.5769 0.5021 0.5964 0.052 Uiso 1 1 calc R
H20E H 0.7406 0.4683 0.6210 0.052 Uiso 1 1 calc R
H20F H 0.6804 0.5306 0.6916 0.052 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'
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_publ_flag
Cent1A Zr1 Cent2A 129.5 yes
C16A Zr1 Cl1 100.18(3) ?
C16A Zr1 C4A 92.35(4) ?
Cl1 Zr1 C4A 133.87(3) ?
C16A Zr1 C7A 132.33(4) ?
Cl1 Zr1 C7A 101.39(3) ?
C4A Zr1 C7A 102.15(4) ?
C16A Zr1 C3A 124.98(4) ?
Cl1 Zr1 C3A 117.26(4) ?
C4A Zr1 C3A 32.66(4) ?
C7A Zr1 C3A 79.87(4) ?
C16A Zr1 C2A 130.58(4) ?
Cl1 Zr1 C2A 86.01(3) ?
C4A Zr1 C2A 53.75(4) ?
C7A Zr1 C2A 92.97(4) ?
C3A Zr1 C2A 32.15(5) ?
C16A Zr1 C8A 107.10(4) ?
Cl1 Zr1 C8A 132.24(3) ?
C4A Zr1 C8A 83.82(4) ?
C7A Zr1 C8A 32.78(4) ?
C3A Zr1 C8A 76.90(4) ?
C2A Zr1 C8A 103.72(4) ?
C16A Zr1 C6A 114.08(4) ?
Cl1 Zr1 C6A 79.56(3) ?
C4A Zr1 C6A 134.26(4) ?
C7A Zr1 C6A 32.61(4) ?
C3A Zr1 C6A 111.35(4) ?
C2A Zr1 C6A 115.26(4) ?
C8A Zr1 C6A 53.76(4) ?
C16A Zr1 C5A 78.64(4) ?
Cl1 Zr1 C5A 107.41(3) ?
C4A Zr1 C5A 32.38(4) ?
C7A Zr1 C5A 132.36(4) ?
C3A Zr1 C5A 53.39(4) ?
C2A Zr1 C5A 53.19(4) ?
C8A Zr1 C5A 115.81(4) ?
C6A Zr1 C5A 164.71(4) ?
C16A Zr1 C1A 100.00(5) ?
Cl1 Zr1 C1A 80.50(3) ?
C4A Zr1 C1A 53.54(4) ?
C7A Zr1 C1A 125.18(4) ?
C3A Zr1 C1A 53.29(5) ?
C2A Zr1 C1A 32.21(5) ?
C8A Zr1 C1A 130.11(4) ?
C6A Zr1 C1A 142.92(4) ?
C5A Zr1 C1A 31.92(4) ?
C16A Zr1 C10A 82.95(4) ?
Cl1 Zr1 C10A 93.10(3) ?
C4A Zr1 C10A 132.65(4) ?
C7A Zr1 C10A 53.97(4) ?
C3A Zr1 C10A 129.58(4) ?
C2A Zr1 C10A 146.13(4) ?
C8A Zr1 C10A 53.62(4) ?
C6A Zr1 C10A 32.32(4) ?
C5A Zr1 C10A 154.45(4) ?
C1A Zr1 C10A 173.32(4) ?
C16A Zr1 C9A 78.86(4) ?
Cl1 Zr1 C9A 125.38(3) ?
C4A Zr1 C9A 100.51(4) ?
C7A Zr1 C9A 54.04(4) ?
C3A Zr1 C9A 105.93(4) ?
C2A Zr1 C9A 135.59(4) ?
C8A Zr1 C9A 32.37(4) ?
C6A Zr1 C9A 53.57(4) ?
C5A Zr1 C9A 125.25(4) ?
C1A Zr1 C9A 154.05(4) ?
C10A Zr1 C9A 32.28(4) ?
C5A C1A C2A 107.85(13) ?
C5A C1A Zr1 73.89(7) ?
C2A C1A Zr1 72.97(7) ?
C3A C2A C1A 108.25(12) ?
C3A C2A Zr1 73.63(7) ?
C1A C2A Zr1 74.82(8) ?
C2A C3A C4A 108.18(12) ?
C2A C3A Zr1 74.22(7) ?
C4A C3A Zr1 73.34(7) ?
C5A C4A C3A 107.37(12) ?
C5A C4A Zr1 75.21(7) ?
C3A C4A Zr1 74.01(7) ?
C1A C5A C4A 108.33(12) ?
C1A C5A Zr1 74.19(7) ?
C4A C5A Zr1 72.41(7) ?
C7A C6A C10A 108.29(10) ?
C7A C6A C11A 125.89(11) ?
C10A C6A C11A 125.37(11) ?
C7A C6A Zr1 72.50(6) ?
C10A C6A Zr1 74.46(6) ?
C11A C6A Zr1 125.00(8) ?
C6A C7A C8A 107.69(10) ?
C6A C7A C12A 124.80(11) ?
C8A C7A C12A 126.92(11) ?
C6A C7A Zr1 74.89(6) ?
C8A C7A Zr1 74.56(6) ?
C12A C7A Zr1 123.39(8) ?
C9A C8A C7A 108.18(10) ?
C9A C8A C13A 123.69(11) ?
C7A C8A C13A 127.09(11) ?
C9A C8A Zr1 74.73(6) ?
C7A C8A Zr1 72.66(6) ?
C13A C8A Zr1 127.69(8) ?
C8A C9A C10A 107.84(10) ?
C8A C9A C14A 124.58(10) ?
C10A C9A C14A 127.15(11) ?
C8A C9A Zr1 72.90(6) ?
C10A C9A Zr1 73.81(6) ?
C14A C9A Zr1 124.94(8) ?
C6A C10A C9A 107.98(10) ?
C6A C10A C15A 124.38(10) ?
C9A C10A C15A 127.49(11) ?
C6A C10A Zr1 73.22(6) ?
C9A C10A Zr1 73.92(6) ?
C15A C10A Zr1 122.13(8) ?
C17A C16A Zr1 130.50(8) ?
C18A C17A C20A 108.16(12) ?
C18A C17A C19A 108.38(11) ?
C20A C17A C19A 107.97(12) ?
C18A C17A C16A 113.58(11) ?
C20A C17A C16A 110.45(10) ?
C19A C17A C16A 108.14(11) ?
Cent1B Zr2 Cent2B 129.8 yes
C16B Zr2 Cl2 99.91(3) ?
C16B Zr2 C4B 97.26(5) ?
Cl2 Zr2 C4B 134.21(3) ?
C16B Zr2 C3B 129.35(5) ?
Cl2 Zr2 C3B 111.53(4) ?
C4B Zr2 C3B 33.02(4) ?
C16B Zr2 C2B 126.33(5) ?
Cl2 Zr2 C2B 82.32(3) ?
C4B Zr2 C2B 53.69(5) ?
C3B Zr2 C2B 32.22(5) ?
C16B Zr2 C7B 132.37(4) ?
Cl2 Zr2 C7B 100.44(3) ?
C4B Zr2 C7B 98.49(4) ?
C3B Zr2 C7B 80.45(4) ?
C2B Zr2 C7B 98.82(5) ?
C16B Zr2 C9B 79.35(4) ?
Cl2 Zr2 C9B 126.92(3) ?
C4B Zr2 C9B 97.81(4) ?
C3B Zr2 C9B 108.54(5) ?
C2B Zr2 C9B 140.19(5) ?
C7B Zr2 C9B 54.13(4) ?
C16B Zr2 C8B 108.58(4) ?
Cl2 Zr2 C8B 131.85(3) ?
C4B Zr2 C8B 80.12(4) ?
C3B Zr2 C8B 78.85(4) ?
C2B Zr2 C8B 108.58(5) ?
C7B Zr2 C8B 32.73(4) ?
C9B Zr2 C8B 32.61(4) ?
C16B Zr2 C5B 78.07(5) ?
Cl2 Zr2 C5B 112.65(3) ?
C4B Zr2 C5B 32.30(4) ?
C3B Zr2 C5B 53.79(4) ?
C2B Zr2 C5B 53.12(4) ?
C7B Zr2 C5B 130.33(4) ?
C9B Zr2 C5B 118.81(4) ?
C8B Zr2 C5B 110.73(4) ?
C16B Zr2 C1B 94.27(5) ?
Cl2 Zr2 C1B 83.02(3) ?
C4B Zr2 C1B 53.52(4) ?
C3B Zr2 C1B 53.69(5) ?
C2B Zr2 C1B 32.27(5) ?
C7B Zr2 C1B 130.66(4) ?
C9B Zr2 C1B 149.95(4) ?
C8B Zr2 C1B 130.76(4) ?
C5B Zr2 C1B 31.88(4) ?
C16B Zr2 C6B 112.63(4) ?
Cl2 Zr2 C6B 80.04(3) ?
C4B Zr2 C6B 130.25(4) ?
C3B Zr2 C6B 111.21(4) ?
C2B Zr2 C6B 120.43(4) ?
C7B Zr2 C6B 32.35(4) ?
C9B Zr2 C6B 53.47(4) ?
C8B Zr2 C6B 53.55(4) ?
C5B Zr2 C6B 162.51(4) ?
C1B Zr2 C6B 150.21(4) ?
C16B Zr2 C10B 82.01(4) ?
Cl2 Zr2 C10B 94.56(3) ?
C4B Zr2 C10B 129.82(4) ?
C3B Zr2 C10B 131.12(4) ?
C2B Zr2 C10B 151.65(4) ?
C7B Zr2 C10B 53.83(4) ?
C9B Zr2 C10B 32.39(4) ?
C8B Zr2 C10B 53.75(4) ?
C5B Zr2 C10B 148.51(4) ?
C1B Zr2 C10B 175.18(4) ?
C6B Zr2 C10B 32.15(4) ?
C5B C1B C2B 107.70(12) ?
C5B C1B Zr2 74.01(7) ?
C2B C1B Zr2 73.10(7) ?
C3B C2B C1B 108.71(12) ?
C3B C2B Zr2 72.93(8) ?
C1B C2B Zr2 74.63(7) ?
C2B C3B C4B 107.29(12) ?
C2B C3B Zr2 74.85(8) ?
C4B C3B Zr2 73.20(7) ?
C5B C4B C3B 107.97(12) ?
C5B C4B Zr2 75.82(7) ?
C3B C4B Zr2 73.78(7) ?
C1B C5B C4B 108.30(12) ?
C1B C5B Zr2 74.11(7) ?
C4B C5B Zr2 71.88(7) ?
C10B C6B C7B 108.93(10) ?
C10B C6B C11B 127.03(12) ?
C7B C6B C11B 123.71(12) ?
C10B C6B Zr2 74.14(7) ?
C7B C6B Zr2 73.02(7) ?
C11B C6B Zr2 124.14(8) ?
C6B C7B C8B 107.49(11) ?
C6B C7B C12B 124.48(11) ?
C8B C7B C12B 127.53(12) ?
C6B C7B Zr2 74.63(7) ?
C8B C7B Zr2 74.05(7) ?
C12B C7B Zr2 123.44(9) ?
C9B C8B C7B 107.75(11) ?
C9B C8B C13B 124.93(12) ?
C7B C8B C13B 126.46(13) ?
C9B C8B Zr2 73.57(7) ?
C7B C8B Zr2 73.21(7) ?
C13B C8B Zr2 127.24(9) ?
C10B C9B C8B 108.08(11) ?
C10B C9B C14B 127.57(13) ?
C8B C9B C14B 123.91(12) ?
C10B C9B Zr2 74.53(7) ?
C8B C9B Zr2 73.82(7) ?
C14B C9B Zr2 123.52(9) ?
C6B C10B C9B 107.72(11) ?
C6B C10B C15B 125.41(12) ?
C9B C10B C15B 126.61(12) ?
C6B C10B Zr2 73.71(7) ?
C9B C10B Zr2 73.08(7) ?
C15B C10B Zr2 123.51(8) ?
C17B C16B Zr2 131.01(8) ?
C18B C17B C19B 107.55(12) ?
C18B C17B C20B 108.39(13) ?
C19B C17B C20B 107.30(13) ?
C18B C17B C16B 113.45(11) ?
C19B C17B C16B 108.08(11) ?
C20B C17B C16B 111.80(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 Cent1A 2.232 yes
Zr1 Cent2A 2.241 yes
Zr1 C16A 2.3258(12) yes
Zr1 Cl1 2.4503(3) yes
Zr1 C4A 2.5125(12) ?
Zr1 C7A 2.5172(11) ?
Zr1 C3A 2.5211(12) ?
Zr1 C2A 2.5286(13) ?
Zr1 C8A 2.5419(11) ?
Zr1 C6A 2.5482(11) ?
Zr1 C5A 2.5485(12) ?
Zr1 C1A 2.5523(13) ?
Zr1 C10A 2.5642(11) ?
Zr1 C9A 2.5656(11) ?
C1A C5A 1.4027(19) ?
C1A C2A 1.410(2) ?
C2A C3A 1.398(2) ?
C3A C4A 1.4151(19) ?
C4A C5A 1.4114(18) ?
C6A C7A 1.4225(16) ?
C6A C10A 1.4228(16) ?
C6A C11A 1.5016(16) ?
C7A C8A 1.4276(16) ?
C7A C12A 1.5051(17) ?
C8A C9A 1.4238(16) ?
C8A C13A 1.5074(16) ?
C9A C10A 1.4259(16) ?
C9A C14A 1.5034(16) ?
C10A C15A 1.5002(16) ?
C16A C17A 1.5591(17) ?
C17A C18A 1.5267(18) ?
C17A C20A 1.5287(19) ?
C17A C19A 1.5431(19) ?
Zr2 Cent1B 2.224 yes
Zr2 Cent2B 2.240 yes
Zr2 C16B 2.3287(12) yes
Zr2 Cl2 2.4432(3) yes
Zr2 C4B 2.4974(12) ?
Zr2 C3B 2.5049(13) ?
Zr2 C2B 2.5294(13) ?
Zr2 C7B 2.5329(12) ?
Zr2 C9B 2.5406(12) ?
Zr2 C8B 2.5438(12) ?
Zr2 C5B 2.5477(12) ?
Zr2 C1B 2.5490(13) ?
Zr2 C6B 2.5537(12) ?
Zr2 C10B 2.5593(12) ?
C1B C5B 1.3998(18) ?
C1B C2B 1.412(2) ?
C2B C3B 1.397(2) ?
C3B C4B 1.422(2) ?
C4B C5B 1.4041(19) ?
C6B C10B 1.4157(17) ?
C6B C7B 1.4171(17) ?
C6B C11B 1.5049(17) ?
C7B C8B 1.4306(17) ?
C7B C12B 1.5050(18) ?
C8B C9B 1.4275(18) ?
C8B C13B 1.5046(18) ?
C9B C10B 1.4223(17) ?
C9B C14B 1.5053(18) ?
C10B C15B 1.5102(18) ?
C16B C17B 1.5505(17) ?
C17B C18B 1.529(2) ?
C17B C19B 1.5290(19) ?
C17B C20B 1.530(2) ?
