#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:03:24 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716046.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_7716046
loop_
_publ_author_name
'Romero, Nuria'
'Chavagnan, Thierry'
'Roisnel, Thierry'
'Welle, Alexandre'
'Kirillov, Evgueni'
'Carpentier, Jean-François'
_publ_section_title
;
 Dinuclear group IV metal complexes based on a
 bis(indenyl)-(E/Z)-stilbene platform: a potential prototype
 of "photoswitchable" catalysts for olefin polymerization.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9452
_journal_page_last               9466
_journal_paper_doi               10.1039/d4dt00498a
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C54 H56 Cl4 Zr2, 3(C7 H8) [+ solvent]'
_chemical_formula_sum            'C75 H80 Cl4 Zr2'
_chemical_formula_weight         1305.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-02-19 deposited with the CCDC.	2024-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                118.098(2)
_cell_angle_beta                 103.060(3)
_cell_angle_gamma                90.216(2)
_cell_formula_units_Z            2
_cell_length_a                   15.2349(11)
_cell_length_b                   16.0237(11)
_cell_length_c                   16.3054(12)
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.56
_cell_measurement_wavelength     0.71073
_cell_volume                     3392.3(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0364536
_diffrn_orient_matrix_UB_12      0.0508336
_diffrn_orient_matrix_UB_13      0.0343633
_diffrn_orient_matrix_UB_21      -0.0323191
_diffrn_orient_matrix_UB_22      -0.0034046
_diffrn_orient_matrix_UB_23      -0.0623397
_diffrn_orient_matrix_UB_31      -0.0473583
_diffrn_orient_matrix_UB_32      -0.0499287
_diffrn_orient_matrix_UB_33      -0.0105619
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73247
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.514
_diffrn_source_current           1.0
_diffrn_source_power             50.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.382
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         15572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0698P)²+7.9788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                12535
_reflns_number_total             15572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00498a2.cif
_cod_data_source_block           NR2036
_cod_depositor_comments
'Adding full bibliography for 7716039--7716046.cif.'
_cod_database_code               7716046
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.63459(2) 0.23735(2) 0.36679(2) 0.02051(8) Uani 1 1 d . . . . .
Cl1 Cl 0.74999(6) 0.15538(6) 0.41925(6) 0.03191(19) Uani 1 1 d . . . . .
Cl2 Cl 0.50804(6) 0.11021(6) 0.30800(6) 0.02969(18) Uani 1 1 d . . . . .
C1 C 0.6111(2) 0.2927(3) 0.2430(2) 0.0270(7) Uani 1 1 d . . . . .
C2 C 0.5844(3) 0.1928(3) 0.1908(2) 0.0300(7) Uani 1 1 d . . . . .
C3 C 0.6613(3) 0.1466(2) 0.2011(3) 0.0306(7) Uani 1 1 d . . . . .
C4 C 0.7379(2) 0.2177(3) 0.2583(3) 0.0290(7) Uani 1 1 d . . . . .
C5 C 0.7073(2) 0.3081(2) 0.2856(2) 0.0259(7) Uani 1 1 d . . . . .
C6 C 0.5539(3) 0.3668(3) 0.2376(3) 0.0364(8) Uani 1 1 d . . . . .
H6A H 0.550600 0.366905 0.176924 0.055 Uiso 1 1 calc R U . . .
H6B H 0.581206 0.429741 0.291708 0.055 Uiso 1 1 calc R U . . .
H6C H 0.492624 0.352292 0.240741 0.055 Uiso 1 1 calc R U . . .
C7 C 0.4910(3) 0.1459(3) 0.1257(3) 0.0448(10) Uani 1 1 d . . . . .
H7A H 0.485324 0.145046 0.064218 0.067 Uiso 1 1 calc R U . . .
H7B H 0.444994 0.181740 0.156197 0.067 Uiso 1 1 calc R U . . .
H7C H 0.481972 0.080299 0.114270 0.067 Uiso 1 1 calc R U . . .
C8 C 0.6641(3) 0.0410(3) 0.1544(3) 0.0437(10) Uani 1 1 d . . . . .
H8A H 0.608427 0.009200 0.153203 0.066 Uiso 1 1 calc R U . . .
H8B H 0.716867 0.027115 0.190969 0.066 Uiso 1 1 calc R U . . .
H8C H 0.669000 0.017581 0.088365 0.066 Uiso 1 1 calc R U . . .
C9 C 0.8353(3) 0.2017(3) 0.2792(4) 0.0440(10) Uani 1 1 d . . . . .
H9A H 0.864426 0.208187 0.234337 0.066 Uiso 1 1 calc R U . . .
H9B H 0.838546 0.137383 0.271476 0.066 Uiso 1 1 calc R U . . .
H9C H 0.866697 0.248903 0.345322 0.066 Uiso 1 1 calc R U . . .
C10 C 0.7669(3) 0.4016(3) 0.3331(3) 0.0332(8) Uani 1 1 d . . . . .
H10A H 0.820412 0.401605 0.379619 0.050 Uiso 1 1 calc R U . . .
H10B H 0.732969 0.453560 0.366484 0.050 Uiso 1 1 calc R U . . .
H10C H 0.786359 0.410794 0.284241 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4399(3) 0.3535(3) 0.4019(3) 0.0368(8) Uani 1 1 d . . . . .
H11A H 0.436419 0.410022 0.393353 0.055 Uiso 1 1 calc R U . . .
H11B H 0.397159 0.353110 0.438560 0.055 Uiso 1 1 calc R U . . .
H11C H 0.424375 0.295885 0.338806 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5347(2) 0.3555(2) 0.4557(3) 0.0292(7) Uani 1 1 d . . . . .
C13 C 0.5582(2) 0.3064(2) 0.5086(2) 0.0254(7) Uani 1 1 d . . . . .
H13 H 0.517417 0.264632 0.513015 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6533(2) 0.3299(2) 0.5544(2) 0.0250(7) Uani 1 1 d . . . . .
C15 C 0.6895(3) 0.3919(2) 0.5248(2) 0.0285(7) Uani 1 1 d . . . . .
C16 C 0.6154(3) 0.4059(2) 0.4634(2) 0.0289(7) Uani 1 1 d . . . . .
H16 H 0.619438 0.443023 0.432638 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7834(3) 0.4276(3) 0.5609(3) 0.0338(8) Uani 1 1 d . . . . .
H17 H 0.808420 0.467435 0.541237 0.041 Uiso 1 1 calc R U . . .
C18 C 0.8371(3) 0.4042(3) 0.6239(3) 0.0372(9) Uani 1 1 d . . . . .
H18 H 0.899873 0.428288 0.648211 0.045 Uiso 1 1 calc R U . . .
C19 C 0.8009(3) 0.3443(3) 0.6541(3) 0.0348(8) Uani 1 1 d . . . . .
H19 H 0.840341 0.329771 0.698433 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7106(2) 0.3067(2) 0.6210(2) 0.0275(7) Uani 1 1 d . . . . .
C21 C 0.6742(2) 0.2449(2) 0.6533(2) 0.0258(7) Uani 1 1 d . . . . .
C22 C 0.6977(2) 0.2683(3) 0.7497(3) 0.0323(8) Uani 1 1 d . . . . .
H22 H 0.736820 0.325338 0.795854 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6644(2) 0.2087(3) 0.7794(3) 0.0319(8) Uani 1 1 d . . . . .
H23 H 0.680876 0.225170 0.845449 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6075(2) 0.1256(3) 0.7125(3) 0.0276(7) Uani 1 1 d . . . . .
H24 H 0.585246 0.085028 0.732977 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5821(2) 0.1005(2) 0.6151(2) 0.0219(6) Uani 1 1 d . . . . .
C26 C 0.6170(2) 0.1605(2) 0.5863(2) 0.0231(6) Uani 1 1 d . . . . .
H26 H 0.601530 0.143453 0.520082 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5195(2) 0.0132(2) 0.5460(2) 0.0216(6) Uani 1 1 d . . . . .
H27 H 0.505544 -0.028425 0.568965 0.026 Uiso 1 1 calc R U . . .
Zr2 Zr 0.20079(2) 0.26431(2) 0.63316(2) 0.02137(8) Uani 1 1 d . . . . .
Cl11 Cl 0.09985(6) 0.38852(6) 0.68758(6) 0.02998(18) Uani 1 1 d . . . . .
Cl12 Cl 0.29373(6) 0.34862(6) 0.58464(6) 0.03231(19) Uani 1 1 d . . . . .
C51 C 0.3129(2) 0.1957(2) 0.7167(3) 0.0284(7) Uani 1 1 d . . . . .
C52 C 0.3547(2) 0.2887(3) 0.7463(3) 0.0302(7) Uani 1 1 d . . . . .
C53 C 0.3009(3) 0.3563(3) 0.7998(3) 0.0330(8) Uani 1 1 d . . . . .
C54 C 0.2299(3) 0.3056(3) 0.8073(3) 0.0329(8) Uani 1 1 d . . . . .
C55 C 0.2361(2) 0.2071(3) 0.7559(3) 0.0296(7) Uani 1 1 d . . . . .
C56 C 0.3543(3) 0.1052(3) 0.6712(3) 0.0384(9) Uani 1 1 d . . . . .
H56A H 0.388387 0.108901 0.628582 0.058 Uiso 1 1 calc R U . . .
H56B H 0.306008 0.050946 0.633893 0.058 Uiso 1 1 calc R U . . .
H56C H 0.395359 0.096581 0.721621 0.058 Uiso 1 1 calc R U . . .
C57 C 0.4432(3) 0.3096(3) 0.7301(4) 0.0454(10) Uani 1 1 d . . . . .
H57A H 0.493395 0.306201 0.777640 0.068 Uiso 1 1 calc R U . . .
H57B H 0.448004 0.373637 0.736908 0.068 Uiso 1 1 calc R U . . .
H57C H 0.446069 0.262524 0.665200 0.068 Uiso 1 1 calc R U . . .
C58 C 0.3207(3) 0.4625(3) 0.8464(3) 0.0476(11) Uani 1 1 d . . . . .
H58A H 0.263474 0.490033 0.843760 0.071 Uiso 1 1 calc R U . . .
H58B H 0.356774 0.479254 0.812310 0.071 Uiso 1 1 calc R U . . .
H58C H 0.354862 0.487847 0.913716 0.071 Uiso 1 1 calc R U . . .
C59 C 0.1654(3) 0.3480(4) 0.8692(3) 0.0485(11) Uani 1 1 d . . . . .
H59A H 0.187379 0.346809 0.929901 0.073 Uiso 1 1 calc R U . . .
H59B H 0.105044 0.310813 0.835499 0.073 Uiso 1 1 calc R U . . .
H59C H 0.161516 0.414061 0.882575 0.073 Uiso 1 1 calc R U . . .
C60 C 0.1837(3) 0.1290(3) 0.7587(3) 0.0408(9) Uani 1 1 d . . . . .
H60A H 0.207373 0.131071 0.820795 0.061 Uiso 1 1 calc R U . . .
H60B H 0.190127 0.066978 0.706724 0.061 Uiso 1 1 calc R U . . .
H60C H 0.119310 0.138126 0.750284 0.061 Uiso 1 1 calc R U . . .
C61 C -0.0105(3) 0.1433(3) 0.5913(3) 0.0390(9) Uani 1 1 d . . . . .
H61A H 0.003617 0.200073 0.655004 0.058 Uiso 1 1 calc R U . . .
H61B H -0.010615 0.085918 0.598447 0.058 Uiso 1 1 calc R U . . .
H61C H -0.070522 0.143687 0.553788 0.058 Uiso 1 1 calc R U . . .
C62 C 0.0600(2) 0.1437(2) 0.5401(3) 0.0295(7) Uani 1 1 d . . . . .
C63 C 0.1381(3) 0.0944(2) 0.5335(3) 0.0310(8) Uani 1 1 d . . . . .
H63 H 0.156490 0.056301 0.563111 0.037 Uiso 1 1 calc R U . . .
C64 C 0.1837(3) 0.1122(2) 0.4751(3) 0.0287(7) Uani 1 1 d . . . . .
C65 C 0.1335(2) 0.1738(2) 0.4454(2) 0.0249(7) Uani 1 1 d . . . . .
C66 C 0.0591(2) 0.1941(2) 0.4885(2) 0.0257(7) Uani 1 1 d . . . . .
H66 H 0.015805 0.235033 0.483368 0.031 Uiso 1 1 calc R U . . .
C67 C 0.2617(3) 0.0785(3) 0.4411(3) 0.0377(9) Uani 1 1 d . . . . .
H67 H 0.296039 0.038676 0.460734 0.045 Uiso 1 1 calc R U . . .
C68 C 0.2861(3) 0.1042(3) 0.3803(3) 0.0406(9) Uani 1 1 d . . . . .
H68 H 0.337756 0.081576 0.357026 0.049 Uiso 1 1 calc R U . . .
C69 C 0.2360(3) 0.1642(3) 0.3507(3) 0.0337(8) Uani 1 1 d . . . . .
H69 H 0.255436 0.180379 0.308026 0.040 Uiso 1 1 calc R U . . .
C70 C 0.1608(2) 0.1996(2) 0.3812(2) 0.0265(7) Uani 1 1 d . . . . .
C71 C 0.1089(2) 0.2618(2) 0.3495(2) 0.0236(6) Uani 1 1 d . . . . .
C72 C 0.0877(3) 0.2396(3) 0.2526(3) 0.0295(7) Uani 1 1 d . . . . .
H72 H 0.106426 0.184015 0.206869 0.035 Uiso 1 1 calc R U . . .
C73 C 0.0396(3) 0.2981(3) 0.2233(2) 0.0303(7) Uani 1 1 d . . . . .
H73 H 0.026511 0.283205 0.157719 0.036 Uiso 1 1 calc R U . . .
C74 C 0.0104(2) 0.3786(2) 0.2893(2) 0.0257(7) Uani 1 1 d . . . . .
H74 H -0.023607 0.417736 0.268337 0.031 Uiso 1 1 calc R U . . .
C75 C 0.0307(2) 0.4024(2) 0.3862(2) 0.0205(6) Uani 1 1 d . . . . .
C76 C 0.0806(2) 0.3437(2) 0.4152(2) 0.0212(6) Uani 1 1 d . . . . .
H76 H 0.095522 0.359884 0.481209 0.025 Uiso 1 1 calc R U . . .
C77 C -0.0016(2) 0.4877(2) 0.4546(2) 0.0199(6) Uani 1 1 d . . . . .
H77 H -0.027084 0.529139 0.431610 0.024 Uiso 1 1 calc R U . . .
C101 C 0.9079(4) 0.2020(4) 0.8189(5) 0.0697(6) Uani 1 1 d . . . . .
H10D H 0.872173 0.231135 0.866157 0.105 Uiso 1 1 calc R U . . .
H10E H 0.866970 0.162467 0.754923 0.105 Uiso 1 1 calc R U . . .
H10F H 0.944291 0.252217 0.818354 0.105 Uiso 1 1 calc R U . . .
C102 C 0.9690(2) 0.1418(3) 0.8453(3) 0.0697(6) Uani 1 1 d G . . . .
C103 C 1.0298(3) 0.1793(2) 0.9355(3) 0.0697(6) Uani 1 1 d G . . . .
H103 H 1.033927 0.244894 0.980913 0.084 Uiso 1 1 calc R U . . .
C104 C 1.0846(2) 0.1207(3) 0.9594(2) 0.0697(6) Uani 1 1 d G . . . .
H104 H 1.126194 0.146313 1.021088 0.084 Uiso 1 1 calc R U . . .
C105 C 1.0786(2) 0.0247(2) 0.8930(3) 0.0697(6) Uani 1 1 d G . . . .
H105 H 1.116093 -0.015292 0.909313 0.084 Uiso 1 1 calc R U . . .
C106 C 1.0178(3) -0.0127(2) 0.8027(3) 0.0697(6) Uani 1 1 d G . . . .
H106 H 1.013724 -0.078318 0.757364 0.084 Uiso 1 1 calc R U . . .
C107 C 0.9630(2) 0.0458(3) 0.7789(2) 0.0697(6) Uani 1 1 d G . . . .
H107 H 0.921455 0.020261 0.717188 0.084 Uiso 1 1 calc R U . . .
C111 C 0.7722(6) 0.0039(5) -0.1062(5) 0.0929(9) Uani 1 1 d . . . . .
H11D H 0.735553 -0.048914 -0.110024 0.139 Uiso 1 1 calc R U . . .
H11E H 0.835509 0.007506 -0.073054 0.139 Uiso 1 1 calc R U . . .
H11F H 0.768836 -0.007022 -0.171235 0.139 Uiso 1 1 calc R U . . .
C112 C 0.7373(4) 0.0933(3) -0.0527(3) 0.0929(9) Uani 1 1 d G . . . .
C113 C 0.6456(3) 0.1046(3) -0.0680(3) 0.0929(9) Uani 1 1 d G . . . .
H113 H 0.601362 0.051494 -0.113423 0.111 Uiso 1 1 calc R U . . .
C114 C 0.6186(3) 0.1934(4) -0.0170(3) 0.0929(9) Uani 1 1 d G . . . .
H114 H 0.555976 0.201108 -0.027446 0.111 Uiso 1 1 calc R U . . .
C115 C 0.6834(4) 0.2711(3) 0.0495(3) 0.0929(9) Uani 1 1 d G . . . .
H115 H 0.664926 0.331832 0.084368 0.111 Uiso 1 1 calc R U . . .
C116 C 0.7750(3) 0.2599(3) 0.0648(3) 0.0929(9) Uani 1 1 d G . . . .
H116 H 0.819264 0.312944 0.110205 0.111 Uiso 1 1 calc R U . . .
C117 C 0.8020(3) 0.1710(4) 0.0137(3) 0.0929(9) Uani 1 1 d G . . . .
H117 H 0.864652 0.163331 0.024229 0.111 Uiso 1 1 calc R U . . .
C121 C 0.2618(5) 0.3724(6) 1.1920(6) 0.1024(10) Uani 1 1 d . . . . .
H12A H 0.286304 0.426798 1.256409 0.154 Uiso 1 1 calc R U . . .
H12B H 0.265733 0.312954 1.195353 0.154 Uiso 1 1 calc R U . . .
H12C H 0.198165 0.377205 1.167585 0.154 Uiso 1 1 calc R U . . .
C122 C 0.3134(3) 0.3725(5) 1.1286(4) 0.1024(10) Uani 1 1 d G . . . .
C123 C 0.3567(3) 0.4571(3) 1.1441(3) 0.1024(10) Uani 1 1 d G . . . .
H123 H 0.350864 0.516181 1.196260 0.123 Uiso 1 1 calc R U . . .
C124 C 0.4085(3) 0.4554(3) 1.0834(4) 0.1024(10) Uani 1 1 d G . . . .
H124 H 0.438100 0.513197 1.094002 0.123 Uiso 1 1 calc R U . . .
C125 C 0.4171(3) 0.3690(4) 1.0072(4) 0.1024(10) Uani 1 1 d G . . . .
H125 H 0.452477 0.367767 0.965646 0.123 Uiso 1 1 calc R U . . .
C126 C 0.3738(3) 0.2844(3) 0.9917(3) 0.1024(10) Uani 1 1 d G . . . .
H126 H 0.379616 0.225320 0.939546 0.123 Uiso 1 1 calc R U . . .
C127 C 0.3220(3) 0.2861(4) 1.0524(4) 0.1024(10) Uani 1 1 d G . . . .
H127 H 0.292379 0.228303 1.041803 0.123 Uiso 1 1 calc R U . . .
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'
Zr Zr -2.9673 0.5597 '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'
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
Cl1 Zr1 C16 124.68(9) . . ?
Cl1 Zr1 Cl2 95.23(3) . . ?
C16 Zr1 Cl2 120.44(9) . . ?
Cl1 Zr1 C5 105.52(8) . . ?
C16 Zr1 C5 80.67(11) . . ?
Cl2 Zr1 C5 133.27(8) . . ?
Cl1 Zr1 C1 133.94(9) . . ?
C16 Zr1 C1 78.57(12) . . ?
Cl2 Zr1 C1 105.61(8) . . ?
C5 Zr1 C1 33.16(11) . . ?
Cl1 Zr1 C3 87.81(9) . . ?
C16 Zr1 C3 131.42(11) . . ?
Cl2 Zr1 C3 86.09(8) . . ?
C5 Zr1 C3 54.23(11) . . ?
C1 Zr1 C3 54.17(12) . . ?
Cl1 Zr1 C2 119.74(9) . . ?
C16 Zr1 C2 108.27(12) . . ?
Cl2 Zr1 C2 79.12(8) . . ?
C5 Zr1 C2 54.19(11) . . ?
C1 Zr1 C2 32.60(11) . . ?
C3 Zr1 C2 32.35(12) . . ?
Cl1 Zr1 C12 131.40(9) . . ?
C16 Zr1 C12 32.86(11) . . ?
Cl2 Zr1 C12 87.84(8) . . ?
C5 Zr1 C12 107.03(11) . . ?
C1 Zr1 C12 90.69(12) . . ?
C3 Zr1 C12 140.74(12) . . ?
C2 Zr1 C12 108.50(12) . . ?
Cl1 Zr1 C4 79.67(9) . . ?
C16 Zr1 C4 111.65(12) . . ?
Cl2 Zr1 C4 118.18(9) . . ?
C5 Zr1 C4 32.55(11) . . ?
C1 Zr1 C4 54.27(11) . . ?
C3 Zr1 C4 32.67(12) . . ?
C2 Zr1 C4 53.80(12) . . ?
C12 Zr1 C4 139.56(12) . . ?
Cl1 Zr1 C15 91.66(9) . . ?
C16 Zr1 C15 33.02(12) . . ?
Cl2 Zr1 C15 132.13(8) . . ?
C5 Zr1 C15 89.27(11) . . ?
C1 Zr1 C15 102.93(11) . . ?
C3 Zr1 C15 141.57(11) . . ?
C2 Zr1 C15 135.50(11) . . ?
C12 Zr1 C15 54.10(12) . . ?
C4 Zr1 C15 109.66(12) . . ?
Cl1 Zr1 C13 101.34(8) . . ?
C16 Zr1 C13 53.67(11) . . ?
Cl2 Zr1 C13 78.79(8) . . ?
C5 Zr1 C13 134.34(11) . . ?
C1 Zr1 C13 122.55(11) . . ?
C3 Zr1 C13 162.92(12) . . ?
C2 Zr1 C13 134.64(12) . . ?
C12 Zr1 C13 31.90(11) . . ?
C4 Zr1 C13 162.96(11) . . ?
C15 Zr1 C13 53.45(11) . . ?
Cl1 Zr1 C14 79.36(8) . . ?
C16 Zr1 C14 53.73(11) . . ?
Cl2 Zr1 C14 103.24(7) . . ?
C5 Zr1 C14 121.30(10) . . ?
C1 Zr1 C14 132.00(11) . . ?
C3 Zr1 C14 164.69(12) . . ?
C2 Zr1 C14 160.70(12) . . ?
C12 Zr1 C14 52.98(11) . . ?
C4 Zr1 C14 134.81(11) . . ?
C15 Zr1 C14 32.33(10) . . ?
C13 Zr1 C14 31.66(10) . . ?
C2 C1 C5 107.2(3) . . ?
C2 C1 C6 125.8(3) . . ?
C5 C1 C6 125.9(3) . . ?
C2 C1 Zr1 74.03(19) . . ?
C5 C1 Zr1 73.25(18) . . ?
C6 C1 Zr1 127.6(2) . . ?
C3 C2 C1 108.8(3) . . ?
C3 C2 C7 126.5(4) . . ?
C1 C2 C7 124.2(4) . . ?
C3 C2 Zr1 73.7(2) . . ?
C1 C2 Zr1 73.38(19) . . ?
C7 C2 Zr1 125.0(2) . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 C8 126.4(4) . . ?
C4 C3 C8 125.4(4) . . ?
C2 C3 Zr1 74.0(2) . . ?
C4 C3 Zr1 74.1(2) . . ?
C8 C3 Zr1 121.2(2) . . ?
C5 C4 C3 108.0(3) . . ?
C5 C4 C9 124.9(3) . . ?
C3 C4 C9 126.9(3) . . ?
C5 C4 Zr1 72.91(19) . . ?
C3 C4 Zr1 73.19(19) . . ?
C9 C4 Zr1 124.1(3) . . ?
C4 C5 C1 107.9(3) . . ?
C4 C5 C10 125.6(3) . . ?
C1 C5 C10 125.5(3) . . ?
C4 C5 Zr1 74.54(18) . . ?
C1 C5 Zr1 73.60(18) . . ?
C10 C5 Zr1 126.9(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C16 108.0(3) . . ?
C13 C12 C11 124.8(3) . . ?
C16 C12 C11 127.2(3) . . ?
C13 C12 Zr1 76.4(2) . . ?
C16 C12 Zr1 70.74(19) . . ?
C11 C12 Zr1 119.0(2) . . ?
C12 C13 C14 108.9(3) . . ?
C12 C13 Zr1 71.72(19) . . ?
C14 C13 Zr1 75.84(19) . . ?
C12 C13 H13 125.6 . . ?
C14 C13 H13 125.6 . . ?
Zr1 C13 H13 118.7 . . ?
C20 C14 C13 132.3(3) . . ?
C20 C14 C15 120.6(3) . . ?
C13 C14 C15 107.0(3) . . ?
C20 C14 Zr1 124.3(2) . . ?
C13 C14 Zr1 72.50(18) . . ?
C15 C14 Zr1 70.20(18) . . ?
C17 C15 C16 133.5(3) . . ?
C17 C15 C14 119.2(3) . . ?
C16 C15 C14 107.2(3) . . ?
C17 C15 Zr1 119.7(3) . . ?
C16 C15 Zr1 70.39(19) . . ?
C14 C15 Zr1 77.47(19) . . ?
C12 C16 C15 108.8(3) . . ?
C12 C16 Zr1 76.40(19) . . ?
C15 C16 Zr1 76.6(2) . . ?
C12 C16 H16 125.6 . . ?
C15 C16 H16 125.6 . . ?
Zr1 C16 H16 113.7 . . ?
C18 C17 C15 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C15 C17 H17 120.3 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C14 117.3(3) . . ?
C19 C20 C21 121.5(3) . . ?
C14 C20 C21 121.2(3) . . ?
C22 C21 C26 118.9(3) . . ?
C22 C21 C20 120.9(3) . . ?
C26 C21 C20 120.1(3) . . ?
C21 C22 C23 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.8(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 118.6(3) . . ?
C24 C25 C27 119.7(3) . . ?
C26 C25 C27 121.7(3) . . ?
C21 C26 C25 121.1(3) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C27 C27 C25 126.3(4) 2_656 . ?
C27 C27 H27 116.8 2_656 . ?
C25 C27 H27 116.8 . . ?
Cl12 Zr2 C63 123.93(9) . . ?
Cl12 Zr2 Cl11 95.48(3) . . ?
C63 Zr2 Cl11 120.77(9) . . ?
Cl12 Zr2 C53 88.02(10) . . ?
C63 Zr2 C53 131.91(12) . . ?
Cl11 Zr2 C53 85.59(9) . . ?
Cl12 Zr2 C51 104.64(8) . . ?
C63 Zr2 C51 80.86(12) . . ?
Cl11 Zr2 C51 133.87(9) . . ?
C53 Zr2 C51 54.78(12) . . ?
Cl12 Zr2 C54 120.49(10) . . ?
C63 Zr2 C54 107.87(13) . . ?
Cl11 Zr2 C54 79.69(8) . . ?
C53 Zr2 C54 32.70(13) . . ?
C51 Zr2 C54 54.28(11) . . ?
Cl12 Zr2 C62 131.46(9) . . ?
C63 Zr2 C62 33.19(12) . . ?
Cl11 Zr2 C62 87.77(9) . . ?
C53 Zr2 C62 140.44(13) . . ?
C51 Zr2 C62 107.39(12) . . ?
C54 Zr2 C62 107.78(13) . . ?
Cl12 Zr2 C55 133.16(9) . . ?
C63 Zr2 C55 78.65(12) . . ?
Cl11 Zr2 C55 106.70(8) . . ?
C53 Zr2 C55 54.33(12) . . ?
C51 Zr2 C55 32.87(11) . . ?
C54 Zr2 C55 32.47(12) . . ?
C62 Zr2 C55 90.93(12) . . ?
Cl12 Zr2 C52 79.05(9) . . ?
C63 Zr2 C52 112.14(12) . . ?
Cl11 Zr2 C52 117.93(9) . . ?
C53 Zr2 C52 33.05(12) . . ?
C51 Zr2 C52 32.79(11) . . ?
C54 Zr2 C52 54.10(12) . . ?
C62 Zr2 C52 140.13(12) . . ?
C55 Zr2 C52 54.13(12) . . ?
Cl12 Zr2 C64 90.91(9) . . ?
C63 Zr2 C64 33.04(12) . . ?
Cl11 Zr2 C64 131.68(8) . . ?
C53 Zr2 C64 142.58(12) . . ?
C51 Zr2 C64 89.62(11) . . ?
C54 Zr2 C64 135.42(12) . . ?
C62 Zr2 C64 54.33(12) . . ?
C55 Zr2 C64 103.03(12) . . ?
C52 Zr2 C64 110.32(12) . . ?
Cl12 Zr2 C66 101.38(8) . . ?
C63 Zr2 C66 53.97(11) . . ?
Cl11 Zr2 C66 78.31(8) . . ?
C53 Zr2 C66 162.00(12) . . ?
C51 Zr2 C66 134.83(11) . . ?
C54 Zr2 C66 134.09(12) . . ?
C62 Zr2 C66 32.08(11) . . ?
C55 Zr2 C66 122.99(12) . . ?
C52 Zr2 C66 163.73(11) . . ?
C64 Zr2 C66 53.52(11) . . ?
Cl12 Zr2 C65 78.97(8) . . ?
C63 Zr2 C65 53.97(11) . . ?
Cl11 Zr2 C65 102.54(7) . . ?
C53 Zr2 C65 165.18(12) . . ?
C51 Zr2 C65 121.67(11) . . ?
C54 Zr2 C65 160.35(12) . . ?
C62 Zr2 C65 53.27(11) . . ?
C55 Zr2 C65 132.29(11) . . ?
C52 Zr2 C65 135.28(11) . . ?
C64 Zr2 C65 32.40(10) . . ?
C66 Zr2 C65 31.73(10) . . ?
C52 C51 C55 107.5(3) . . ?
C52 C51 C56 125.0(3) . . ?
C55 C51 C56 126.2(3) . . ?
C52 C51 Zr2 74.08(19) . . ?
C55 C51 Zr2 73.83(18) . . ?
C56 C51 Zr2 127.7(3) . . ?
C51 C52 C53 107.7(3) . . ?
C51 C52 C57 124.9(3) . . ?
C53 C52 C57 127.2(4) . . ?
C51 C52 Zr2 73.12(19) . . ?
C53 C52 Zr2 72.0(2) . . ?
C57 C52 Zr2 124.3(3) . . ?
C54 C53 C52 107.9(3) . . ?
C54 C53 C58 125.9(4) . . ?
C52 C53 C58 126.0(4) . . ?
C54 C53 Zr2 74.7(2) . . ?
C52 C53 Zr2 74.9(2) . . ?
C58 C53 Zr2 120.1(3) . . ?
C55 C54 C53 108.6(3) . . ?
C55 C54 C59 124.7(4) . . ?
C53 C54 C59 126.3(4) . . ?
C55 C54 Zr2 74.0(2) . . ?
C53 C54 Zr2 72.6(2) . . ?
C59 C54 Zr2 125.3(3) . . ?
C54 C55 C51 108.2(3) . . ?
C54 C55 C60 125.8(3) . . ?
C51 C55 C60 124.9(3) . . ?
C54 C55 Zr2 73.6(2) . . ?
C51 C55 Zr2 73.31(19) . . ?
C60 C55 Zr2 128.3(3) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C52 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C66 C62 C63 107.7(3) . . ?
C66 C62 C61 124.8(3) . . ?
C63 C62 C61 127.5(3) . . ?
C66 C62 Zr2 76.2(2) . . ?
C63 C62 Zr2 71.1(2) . . ?
C61 C62 Zr2 118.9(3) . . ?
C64 C63 C62 108.3(3) . . ?
C64 C63 Zr2 76.2(2) . . ?
C62 C63 Zr2 75.7(2) . . ?
C64 C63 H63 125.8 . . ?
C62 C63 H63 125.8 . . ?
Zr2 C63 H63 114.5 . . ?
C63 C64 C67 132.7(3) . . ?
C63 C64 C65 107.8(3) . . ?
C67 C64 C65 119.4(3) . . ?
C63 C64 Zr2 70.78(19) . . ?
C67 C64 Zr2 120.2(3) . . ?
C65 C64 Zr2 77.43(19) . . ?
C66 C65 C70 132.7(3) . . ?
C66 C65 C64 106.9(3) . . ?
C70 C65 C64 120.3(3) . . ?
C66 C65 Zr2 72.32(19) . . ?
C70 C65 Zr2 124.1(2) . . ?
C64 C65 Zr2 70.18(19) . . ?
C62 C66 C65 109.2(3) . . ?
C62 C66 Zr2 71.7(2) . . ?
C65 C66 Zr2 75.95(19) . . ?
C62 C66 H66 125.4 . . ?
C65 C66 H66 125.4 . . ?
Zr2 C66 H66 118.7 . . ?
C68 C67 C64 118.9(3) . . ?
C68 C67 H67 120.5 . . ?
C64 C67 H67 120.5 . . ?
C67 C68 C69 121.4(3) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 H68 119.3 . . ?
C70 C69 C68 122.7(4) . . ?
C70 C69 H69 118.6 . . ?
C68 C69 H69 118.6 . . ?
C69 C70 C65 117.2(3) . . ?
C69 C70 C71 122.3(3) . . ?
C65 C70 C71 120.6(3) . . ?
C76 C71 C72 118.7(3) . . ?
C76 C71 C70 120.8(3) . . ?
C72 C71 C70 120.4(3) . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C72 C73 C74 120.3(3) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C73 C74 C75 120.5(3) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C74 C75 C76 118.7(3) . . ?
C74 C75 C77 119.5(3) . . ?
C76 C75 C77 121.9(3) . . ?
C71 C76 C75 121.5(3) . . ?
C71 C76 H76 119.3 . . ?
C75 C76 H76 119.3 . . ?
C77 C77 C75 126.3(4) 2_566 . ?
C77 C77 H77 116.9 2_566 . ?
C75 C77 H77 116.9 . . ?
C102 C101 H10D 109.5 . . ?
C102 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C102 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C103 C102 C107 120.0 . . ?
C103 C102 C101 121.1(4) . . ?
C107 C102 C101 118.9(4) . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C103 C104 H104 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
C107 C106 H106 120.0 . . ?
C106 C107 C102 120.0 . . ?
C106 C107 H107 120.0 . . ?
C102 C107 H107 120.0 . . ?
C112 C111 H11D 109.5 . . ?
C112 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C112 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C113 C112 C117 120.0 . . ?
C113 C112 C111 123.8(5) . . ?
C117 C112 C111 116.1(5) . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 C115 120.0 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 H114 120.0 . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C117 120.0 . . ?
C115 C116 H116 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 C112 120.0 . . ?
C116 C117 H117 120.0 . . ?
C112 C117 H117 120.0 . . ?
C122 C121 H12A 109.5 . . ?
C122 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C122 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C123 C122 C127 120.0 . . ?
C123 C122 C121 121.0(6) . . ?
C127 C122 C121 119.0(6) . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 H124 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C124 C125 H125 120.0 . . ?
C125 C126 C127 120.0 . . ?
C125 C126 H126 120.0 . . ?
C127 C126 H126 120.0 . . ?
C126 C127 C122 120.0 . . ?
C126 C127 H127 120.0 . . ?
C122 C127 H127 120.0 . . ?
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 Cl1 2.4380(9) . ?
Zr1 C16 2.464(3) . ?
Zr1 Cl2 2.4662(8) . ?
Zr1 C5 2.517(3) . ?
Zr1 C1 2.521(3) . ?
Zr1 C3 2.526(3) . ?
Zr1 C2 2.530(3) . ?
Zr1 C12 2.537(3) . ?
Zr1 C4 2.538(3) . ?
Zr1 C15 2.544(3) . ?
Zr1 C13 2.596(3) . ?
Zr1 C14 2.640(3) . ?
C1 C2 1.418(5) . ?
C1 C5 1.437(5) . ?
C1 C6 1.499(5) . ?
C2 C3 1.408(5) . ?
C2 C7 1.508(5) . ?
C3 C4 1.424(5) . ?
C3 C8 1.499(5) . ?
C4 C5 1.417(5) . ?
C4 C9 1.497(5) . ?
C5 C10 1.500(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.502(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.412(5) . ?
C12 C16 1.416(5) . ?
C13 C14 1.429(5) . ?
C13 H13 0.9500 . ?
C14 C20 1.426(5) . ?
C14 C15 1.446(4) . ?
C15 C17 1.419(5) . ?
C15 C16 1.425(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.360(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.426(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.476(5) . ?
C21 C22 1.390(5) . ?
C21 C26 1.397(5) . ?
C22 C23 1.395(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.397(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(4) . ?
C25 C27 1.468(4) . ?
C26 H26 0.9500 . ?
C27 C27 1.333(7) 2_656 ?
C27 H27 0.9500 . ?
Zr2 Cl12 2.4402(9) . ?
Zr2 C63 2.465(3) . ?
Zr2 Cl11 2.4677(8) . ?
Zr2 C53 2.494(4) . ?
Zr2 C51 2.520(3) . ?
Zr2 C54 2.521(4) . ?
Zr2 C62 2.525(4) . ?
Zr2 C55 2.527(3) . ?
Zr2 C52 2.532(3) . ?
Zr2 C64 2.534(3) . ?
Zr2 C66 2.582(3) . ?
Zr2 C65 2.629(3) . ?
C51 C52 1.426(5) . ?
C51 C55 1.428(5) . ?
C51 C56 1.503(5) . ?
C52 C53 1.430(5) . ?
C52 C57 1.497(5) . ?
C53 C54 1.412(6) . ?
C53 C58 1.496(5) . ?
C54 C55 1.411(5) . ?
C54 C59 1.501(5) . ?
C55 C60 1.506(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.504(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C66 1.412(5) . ?
C62 C63 1.426(5) . ?
C63 C64 1.423(5) . ?
C63 H63 0.9500 . ?
C64 C67 1.425(5) . ?
C64 C65 1.443(5) . ?
C65 C66 1.425(5) . ?
C65 C70 1.430(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.357(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.419(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.371(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.480(5) . ?
C71 C76 1.395(4) . ?
C71 C72 1.402(5) . ?
C72 C73 1.384(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.392(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.395(4) . ?
C74 H74 0.9500 . ?
C75 C76 1.397(4) . ?
C75 C77 1.473(4) . ?
C76 H76 0.9500 . ?
C77 C77 1.330(6) 2_566 ?
C77 H77 0.9500 . ?
C101 C102 1.482(6) . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C103 1.3900 . ?
C102 C107 1.3900 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 C106 1.3900 . ?
C105 H105 0.9500 . ?
C106 C107 1.3900 . ?
C106 H106 0.9500 . ?
C107 H107 0.9500 . ?
C111 C112 1.462(8) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C112 C113 1.3900 . ?
C112 C117 1.3900 . ?
C113 C114 1.3900 . ?
C113 H113 0.9500 . ?
C114 C115 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 H115 0.9500 . ?
C116 C117 1.3900 . ?
C116 H116 0.9500 . ?
C117 H117 0.9500 . ?
C121 C122 1.433(9) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 C123 1.3900 . ?
C122 C127 1.3900 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 C126 1.3900 . ?
C125 H125 0.9500 . ?
C126 C127 1.3900 . ?
C126 H126 0.9500 . ?
C127 H127 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.6(4) . . . . ?
C6 C1 C2 C3 169.1(3) . . . . ?
Zr1 C1 C2 C3 -65.7(2) . . . . ?
C5 C1 C2 C7 -172.4(3) . . . . ?
C6 C1 C2 C7 -3.8(6) . . . . ?
Zr1 C1 C2 C7 121.4(3) . . . . ?
C5 C1 C2 Zr1 66.3(2) . . . . ?
C6 C1 C2 Zr1 -125.2(3) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C7 C2 C3 C4 171.4(3) . . . . ?
Zr1 C2 C3 C4 -66.9(2) . . . . ?
C1 C2 C3 C8 -177.2(3) . . . . ?
C7 C2 C3 C8 -4.5(6) . . . . ?
Zr1 C2 C3 C8 117.3(4) . . . . ?
C1 C2 C3 Zr1 65.5(2) . . . . ?
C7 C2 C3 Zr1 -121.8(4) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C8 C3 C4 C5 177.5(3) . . . . ?
Zr1 C3 C4 C5 -65.1(2) . . . . ?
C2 C3 C4 C9 -172.9(4) . . . . ?
C8 C3 C4 C9 3.0(6) . . . . ?
Zr1 C3 C4 C9 120.3(4) . . . . ?
C2 C3 C4 Zr1 66.8(2) . . . . ?
C8 C3 C4 Zr1 -117.4(4) . . . . ?
C3 C4 C5 C1 -1.3(4) . . . . ?
C9 C4 C5 C1 173.4(3) . . . . ?
Zr1 C4 C5 C1 -66.6(2) . . . . ?
C3 C4 C5 C10 -170.1(3) . . . . ?
C9 C4 C5 C10 4.6(6) . . . . ?
Zr1 C4 C5 C10 124.6(3) . . . . ?
C3 C4 C5 Zr1 65.3(2) . . . . ?
C9 C4 C5 Zr1 -120.0(4) . . . . ?
C2 C1 C5 C4 0.5(4) . . . . ?
C6 C1 C5 C4 -168.1(3) . . . . ?
Zr1 C1 C5 C4 67.2(2) . . . . ?
C2 C1 C5 C10 169.2(3) . . . . ?
C6 C1 C5 C10 0.7(6) . . . . ?
Zr1 C1 C5 C10 -124.0(3) . . . . ?
C2 C1 C5 Zr1 -66.8(2) . . . . ?
C6 C1 C5 Zr1 124.7(4) . . . . ?
C16 C12 C13 C14 3.2(4) . . . . ?
C11 C12 C13 C14 -176.5(3) . . . . ?
Zr1 C12 C13 C14 67.4(2) . . . . ?
C16 C12 C13 Zr1 -64.2(2) . . . . ?
C11 C12 C13 Zr1 116.1(3) . . . . ?
C12 C13 C14 C20 174.5(4) . . . . ?
Zr1 C13 C14 C20 -120.8(4) . . . . ?
C12 C13 C14 C15 -2.6(4) . . . . ?
Zr1 C13 C14 C15 62.1(2) . . . . ?
C12 C13 C14 Zr1 -64.7(2) . . . . ?
C20 C14 C15 C17 1.7(5) . . . . ?
C13 C14 C15 C17 179.2(3) . . . . ?
Zr1 C14 C15 C17 -117.2(3) . . . . ?
C20 C14 C15 C16 -176.5(3) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
Zr1 C14 C15 C16 64.6(2) . . . . ?
C20 C14 C15 Zr1 118.9(3) . . . . ?
C13 C14 C15 Zr1 -63.6(2) . . . . ?
C13 C12 C16 C15 -2.5(4) . . . . ?
C11 C12 C16 C15 177.2(3) . . . . ?
Zr1 C12 C16 C15 -70.5(2) . . . . ?
C13 C12 C16 Zr1 67.9(2) . . . . ?
C11 C12 C16 Zr1 -112.4(4) . . . . ?
C17 C15 C16 C12 -176.9(4) . . . . ?
C14 C15 C16 C12 0.9(4) . . . . ?
Zr1 C15 C16 C12 70.3(2) . . . . ?
C17 C15 C16 Zr1 112.8(4) . . . . ?
C14 C15 C16 Zr1 -69.4(2) . . . . ?
C16 C15 C17 C18 176.4(4) . . . . ?
C14 C15 C17 C18 -1.2(6) . . . . ?
Zr1 C15 C17 C18 -93.1(4) . . . . ?
C15 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
C18 C19 C20 C14 0.1(6) . . . . ?
C18 C19 C20 C21 -179.8(4) . . . . ?
C13 C14 C20 C19 -177.9(4) . . . . ?
C15 C14 C20 C19 -1.1(5) . . . . ?
Zr1 C14 C20 C19 84.7(4) . . . . ?
C13 C14 C20 C21 2.0(6) . . . . ?
C15 C14 C20 C21 178.8(3) . . . . ?
Zr1 C14 C20 C21 -95.4(4) . . . . ?
C19 C20 C21 C22 44.3(5) . . . . ?
C14 C20 C21 C22 -135.7(4) . . . . ?
C19 C20 C21 C26 -134.2(4) . . . . ?
C14 C20 C21 C26 45.9(5) . . . . ?
C26 C21 C22 C23 -0.4(5) . . . . ?
C20 C21 C22 C23 -178.8(3) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C23 C24 C25 C26 1.1(5) . . . . ?
C23 C24 C25 C27 -178.3(3) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
C20 C21 C26 C25 179.6(3) . . . . ?
C24 C25 C26 C21 -1.5(5) . . . . ?
C27 C25 C26 C21 177.9(3) . . . . ?
C24 C25 C27 C27 170.8(4) . . . 2_656 ?
C26 C25 C27 C27 -8.7(6) . . . 2_656 ?
C55 C51 C52 C53 -2.7(4) . . . . ?
C56 C51 C52 C53 -170.7(3) . . . . ?
Zr2 C51 C52 C53 64.2(2) . . . . ?
C55 C51 C52 C57 172.8(4) . . . . ?
C56 C51 C52 C57 4.8(6) . . . . ?
Zr2 C51 C52 C57 -120.4(4) . . . . ?
C55 C51 C52 Zr2 -66.8(2) . . . . ?
C56 C51 C52 Zr2 125.2(4) . . . . ?
C51 C52 C53 C54 3.2(4) . . . . ?
C57 C52 C53 C54 -172.1(4) . . . . ?
Zr2 C52 C53 C54 68.1(2) . . . . ?
C51 C52 C53 C58 178.6(4) . . . . ?
C57 C52 C53 C58 3.3(6) . . . . ?
Zr2 C52 C53 C58 -116.5(4) . . . . ?
C51 C52 C53 Zr2 -64.9(2) . . . . ?
C57 C52 C53 Zr2 119.8(4) . . . . ?
C52 C53 C54 C55 -2.5(4) . . . . ?
C58 C53 C54 C55 -177.9(3) . . . . ?
Zr2 C53 C54 C55 65.8(3) . . . . ?
C52 C53 C54 C59 170.4(3) . . . . ?
C58 C53 C54 C59 -5.0(6) . . . . ?
Zr2 C53 C54 C59 -121.4(4) . . . . ?
C52 C53 C54 Zr2 -68.2(2) . . . . ?
C58 C53 C54 Zr2 116.3(4) . . . . ?
C53 C54 C55 C51 0.8(4) . . . . ?
C59 C54 C55 C51 -172.2(3) . . . . ?
Zr2 C54 C55 C51 65.7(2) . . . . ?
C53 C54 C55 C60 169.4(3) . . . . ?
C59 C54 C55 C60 -3.6(6) . . . . ?
Zr2 C54 C55 C60 -125.8(4) . . . . ?
C53 C54 C55 Zr2 -64.8(3) . . . . ?
C59 C54 C55 Zr2 122.1(4) . . . . ?
C52 C51 C55 C54 1.2(4) . . . . ?
C56 C51 C55 C54 169.0(4) . . . . ?
Zr2 C51 C55 C54 -65.8(2) . . . . ?
C52 C51 C55 C60 -167.5(3) . . . . ?
C56 C51 C55 C60 0.3(6) . . . . ?
Zr2 C51 C55 C60 125.5(4) . . . . ?
C52 C51 C55 Zr2 67.0(2) . . . . ?
C56 C51 C55 Zr2 -125.2(4) . . . . ?
C66 C62 C63 C64 -1.9(4) . . . . ?
C61 C62 C63 C64 177.8(4) . . . . ?
Zr2 C62 C63 C64 -69.9(3) . . . . ?
C66 C62 C63 Zr2 68.0(2) . . . . ?
C61 C62 C63 Zr2 -112.3(4) . . . . ?
C62 C63 C64 C67 -176.7(4) . . . . ?
Zr2 C63 C64 C67 113.7(4) . . . . ?
C62 C63 C64 C65 0.3(4) . . . . ?
Zr2 C63 C64 C65 -69.3(2) . . . . ?
C62 C63 C64 Zr2 69.6(2) . . . . ?
C63 C64 C65 C66 1.3(4) . . . . ?
C67 C64 C65 C66 178.8(3) . . . . ?
Zr2 C64 C65 C66 -63.5(2) . . . . ?
C63 C64 C65 C70 -176.5(3) . . . . ?
C67 C64 C65 C70 1.0(5) . . . . ?
Zr2 C64 C65 C70 118.7(3) . . . . ?
C63 C64 C65 Zr2 64.8(2) . . . . ?
C67 C64 C65 Zr2 -117.7(3) . . . . ?
C63 C62 C66 C65 2.7(4) . . . . ?
C61 C62 C66 C65 -176.9(3) . . . . ?
Zr2 C62 C66 C65 67.3(2) . . . . ?
C63 C62 C66 Zr2 -64.6(2) . . . . ?
C61 C62 C66 Zr2 115.8(4) . . . . ?
C70 C65 C66 C62 174.9(4) . . . . ?
C64 C65 C66 C62 -2.5(4) . . . . ?
Zr2 C65 C66 C62 -64.6(2) . . . . ?
C70 C65 C66 Zr2 -120.5(4) . . . . ?
C64 C65 C66 Zr2 62.0(2) . . . . ?
C63 C64 C67 C68 175.8(4) . . . . ?
C65 C64 C67 C68 -0.9(6) . . . . ?
Zr2 C64 C67 C68 -93.2(4) . . . . ?
C64 C67 C68 C69 0.4(7) . . . . ?
C67 C68 C69 C70 0.0(7) . . . . ?
C68 C69 C70 C65 0.0(6) . . . . ?
C68 C69 C70 C71 -179.7(4) . . . . ?
C66 C65 C70 C69 -177.7(4) . . . . ?
C64 C65 C70 C69 -0.5(5) . . . . ?
Zr2 C65 C70 C69 85.0(4) . . . . ?
C66 C65 C70 C71 2.0(6) . . . . ?
C64 C65 C70 C71 179.2(3) . . . . ?
Zr2 C65 C70 C71 -95.2(3) . . . . ?
C69 C70 C71 C76 -135.4(4) . . . . ?
C65 C70 C71 C76 44.9(5) . . . . ?
C69 C70 C71 C72 44.2(5) . . . . ?
C65 C70 C71 C72 -135.5(3) . . . . ?
C76 C71 C72 C73 0.1(5) . . . . ?
C70 C71 C72 C73 -179.6(3) . . . . ?
C71 C72 C73 C74 -1.2(5) . . . . ?
C72 C73 C74 C75 1.3(5) . . . . ?
C73 C74 C75 C76 -0.2(5) . . . . ?
C73 C74 C75 C77 -179.6(3) . . . . ?
C72 C71 C76 C75 1.1(5) . . . . ?
C70 C71 C76 C75 -179.3(3) . . . . ?
C74 C75 C76 C71 -1.0(5) . . . . ?
C77 C75 C76 C71 178.4(3) . . . . ?
C74 C75 C77 C77 170.3(4) . . . 2_566 ?
C76 C75 C77 C77 -9.1(6) . . . 2_566 ?
C107 C102 C103 C104 0.0 . . . . ?
C101 C102 C103 C104 178.2(4) . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C106 0.0 . . . . ?
C104 C105 C106 C107 0.0 . . . . ?
C105 C106 C107 C102 0.0 . . . . ?
C103 C102 C107 C106 0.0 . . . . ?
C101 C102 C107 C106 -178.3(4) . . . . ?
C117 C112 C113 C114 0.0 . . . . ?
C111 C112 C113 C114 -177.0(5) . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C117 0.0 . . . . ?
C115 C116 C117 C112 0.0 . . . . ?
C113 C112 C117 C116 0.0 . . . . ?
C111 C112 C117 C116 177.2(4) . . . . ?
C127 C122 C123 C124 0.0 . . . . ?
C121 C122 C123 C124 178.2(5) . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C127 0.0 . . . . ?
C125 C126 C127 C122 0.0 . . . . ?
C123 C122 C127 C126 0.0 . . . . ?
C121 C122 C127 C126 -178.2(4) . . . . ?
