#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:46:16 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178533 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/38/4063854.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_4063854
loop_
_publ_author_name
'Ransom, Paul'
'Ashley, Andrew E.'
'Brown, N. David'
'Thompson, Amber L.'
'O’Hare, Dermot'
_publ_section_title
;
 Synthesis, Characterization, and Polymerization Studies of
 Ethylenebis(hexamethylindenyl) Complexes of Zirconium and Hafnium
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              800
_journal_paper_doi               10.1021/om100986j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C32 H40 Cl2 Zr, 0.25(C7 H8)'
_chemical_formula_sum            'C33.75 H42 Cl2 Zr'
_chemical_formula_weight         609.84
_chemical_melting_point          ?
_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
_cell_angle_alpha                97.2329(16)
_cell_angle_beta                 103.2520(16)
_cell_angle_gamma                104.8610(15)
_cell_formula_units_Z            2
_cell_length_a                   8.1021(2)
_cell_length_b                   12.2965(4)
_cell_length_c                   16.5636(6)
_cell_measurement_reflns_used    5833
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1522.31(9)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19724
_diffrn_reflns_theta_full        25.271
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         5.130
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            clear_intense_orange
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             637
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4135
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000299
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 3.73P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1386
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1386
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                3327
_reflns_number_total             6851
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.30
_oxford_diffrn_Wilson_scale      10.04
_oxford_refine_ls_r_factor_ref   0.0692
_oxford_refine_ls_scale          0.3066(5)
_oxford_reflns_number_all        4135
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 001NDB09
_cod_data_source_file            om100986j_si_002.cif
_cod_data_source_block           meso-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4063854
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
Zr1 Zr 0.59193(7) 0.77256(4) 0.17137(3) 0.0356 1.0000 Uani .
Cl2 Cl 0.87410(16) 0.89521(11) 0.26390(8) 0.0402 1.0000 Uani .
Cl3 Cl 0.71100(18) 0.65418(12) 0.08272(8) 0.0427 1.0000 Uani .
C4 C 0.6195(7) 0.9605(5) 0.1091(3) 0.0387 1.0000 Uani .
C5 C 0.4860(7) 0.9526(5) 0.1543(3) 0.0384 1.0000 Uani .
C6 C 0.3425(7) 0.8488(5) 0.1138(3) 0.0416 1.0000 Uani .
C7 C 0.3862(7) 0.7991(5) 0.0424(3) 0.0430 1.0000 Uani .
C8 C 0.5555(7) 0.8637(5) 0.0395(3) 0.0391 1.0000 Uani .
C9 C 0.6341(9) 0.8403(5) -0.0326(3) 0.0518 1.0000 Uani .
C10 C 0.2682(9) 0.6972(5) -0.0252(4) 0.0584 1.0000 Uani .
C11 C 0.1743(8) 0.8000(6) 0.1374(4) 0.0576 1.0000 Uani .
C12 C 0.2090(8) 0.7676(6) 0.2251(4) 0.0618 1.0000 Uani .
C13 C 0.3534(7) 0.7082(5) 0.2399(4) 0.0469 1.0000 Uani .
C14 C 0.5131(8) 0.7330(5) 0.3079(3) 0.0435 1.0000 Uani .
C15 C 0.6053(7) 0.6522(5) 0.2878(3) 0.0393 1.0000 Uani .
C16 C 0.4958(8) 0.5730(5) 0.2116(3) 0.0442 1.0000 Uani .
C17 C 0.3422(7) 0.6065(5) 0.1854(3) 0.0457 1.0000 Uani .
C18 C 0.1788(9) 0.5298(6) 0.1173(4) 0.0674 1.0000 Uani .
C19 C 0.5140(9) 0.4616(5) 0.1723(4) 0.0566 1.0000 Uani .
C20 C 0.7727(8) 0.6575(5) 0.3435(4) 0.0494 1.0000 Uani .
C21 C 0.8722(9) 0.5769(6) 0.3179(4) 0.0679 1.0000 Uani .
C22 C 0.8354(9) 0.7372(6) 0.4186(4) 0.0609 1.0000 Uani .
C23 C 0.7371(10) 0.8118(6) 0.4399(4) 0.0616 1.0000 Uani .
C24 C 0.5806(9) 0.8121(5) 0.3867(4) 0.0555 1.0000 Uani .
C25 C 0.4741(14) 0.8862(8) 0.4135(5) 0.1047 1.0000 Uani .
C26 C 0.8078(12) 0.8936(7) 0.5263(4) 0.0952 1.0000 Uani .
C27 C 1.0081(11) 0.7431(8) 0.4800(4) 0.0910 1.0000 Uani .
C28 C 0.5056(8) 1.0456(5) 0.2204(3) 0.0466 1.0000 Uani .
C29 C 0.6624(9) 1.1328(5) 0.2448(3) 0.0507 1.0000 Uani .
C30 C 0.6854(11) 1.2331(6) 0.3149(4) 0.0763 1.0000 Uani .
C31 C 0.7991(8) 1.1376(5) 0.2035(4) 0.0488 1.0000 Uani .
C32 C 0.7784(7) 1.0556(5) 0.1341(4) 0.0462 1.0000 Uani .
C33 C 0.9143(8) 1.0592(6) 0.0858(4) 0.0608 1.0000 Uani .
C34 C 0.9686(9) 1.2362(6) 0.2362(5) 0.0731 1.0000 Uani .
C35 C 0.3499(10) 1.0582(6) 0.2528(4) 0.0675 1.0000 Uani .
H93 H 0.5588 0.7708 -0.0709 0.0800 1.0000 Uiso R
H92 H 0.6428 0.9025 -0.0625 0.0800 1.0000 Uiso R
H91 H 0.7491 0.8319 -0.0122 0.0801 1.0000 Uiso R
H101 H 0.2590 0.7183 -0.0798 0.0899 1.0000 Uiso R
H102 H 0.1516 0.6737 -0.0159 0.0900 1.0000 Uiso R
H103 H 0.3198 0.6345 -0.0229 0.0900 1.0000 Uiso R
H111 H 0.1107 0.8567 0.1381 0.0689 1.0000 Uiso R
H112 H 0.1020 0.7320 0.0952 0.0690 1.0000 Uiso R
H121 H 0.2447 0.8368 0.2685 0.0739 1.0000 Uiso R
H122 H 0.0999 0.7160 0.2298 0.0740 1.0000 Uiso R
H183 H 0.2098 0.5165 0.0646 0.1041 1.0000 Uiso R
H182 H 0.0843 0.5654 0.1102 0.1040 1.0000 Uiso R
H181 H 0.1397 0.4578 0.1347 0.1040 1.0000 Uiso R
H191 H 0.4289 0.4333 0.1179 0.0861 1.0000 Uiso R
H192 H 0.6314 0.4728 0.1649 0.0861 1.0000 Uiso R
H193 H 0.4926 0.4059 0.2073 0.0861 1.0000 Uiso R
H213 H 0.9958 0.6074 0.3471 0.1071 1.0000 Uiso R
H212 H 0.8577 0.5669 0.2578 0.1069 1.0000 Uiso R
H211 H 0.8249 0.5033 0.3316 0.1071 1.0000 Uiso R
H251 H 0.4780 0.8867 0.4722 0.1609 1.0000 Uiso R
H252 H 0.5226 0.9631 0.4059 0.1611 1.0000 Uiso R
H253 H 0.3530 0.8554 0.3795 0.1611 1.0000 Uiso R
H263 H 0.7770 0.9634 0.5226 0.1451 1.0000 Uiso R
H262 H 0.9347 0.9108 0.5439 0.1449 1.0000 Uiso R
H261 H 0.7585 0.8580 0.5671 0.1449 1.0000 Uiso R
H273 H 1.0011 0.7624 0.5372 0.1421 1.0000 Uiso R
H272 H 1.1043 0.8000 0.4706 0.1420 1.0000 Uiso R
H271 H 1.0286 0.6695 0.4718 0.1419 1.0000 Uiso R
H301 H 0.8083 1.2779 0.3347 0.1190 1.0000 Uiso R
H302 H 0.6164 1.2816 0.2939 0.1190 1.0000 Uiso R
H303 H 0.6470 1.2048 0.3612 0.1190 1.0000 Uiso R
H333 H 1.0139 1.1273 0.1092 0.0910 1.0000 Uiso R
H332 H 0.8633 1.0614 0.0275 0.0912 1.0000 Uiso R
H331 H 0.9568 0.9933 0.0870 0.0909 1.0000 Uiso R
H341 H 1.0450 1.2316 0.2000 0.1139 1.0000 Uiso R
H342 H 0.9423 1.3080 0.2375 0.1138 1.0000 Uiso R
H343 H 1.0286 1.2325 0.2924 0.1140 1.0000 Uiso R
H353 H 0.3823 1.0651 0.3133 0.1019 1.0000 Uiso R
H352 H 0.3213 1.1259 0.2393 0.1020 1.0000 Uiso R
H351 H 0.2487 0.9923 0.2279 0.1021 1.0000 Uiso R
C36 C 0.699(2) 0.5180(19) 0.6140(13) 0.090(3) 0.2500 Uiso D
C37 C 0.551(2) 0.5039(15) 0.5375(12) 0.090(3) 0.2500 Uiso D
C38 C 0.530(2) 0.4297(14) 0.4716(13) 0.090(3) 0.2500 Uiso D
C39 C 0.404(2) 0.4191(14) 0.4046(12) 0.090(3) 0.2500 Uiso D
C40 C 0.301(2) 0.4831(17) 0.4052(12) 0.090(3) 0.2500 Uiso D
C41 C 0.325(2) 0.5584(15) 0.4713(14) 0.090(3) 0.2500 Uiso D
C42 C 0.450(2) 0.5688(14) 0.5368(12) 0.090(3) 0.2500 Uiso D
H381 H 0.6161 0.3747 0.4739 0.1059 0.2500 Uiso .
H391 H 0.3810 0.3571 0.3548 0.1059 0.2500 Uiso .
H401 H 0.1933 0.4725 0.3603 0.1059 0.2500 Uiso .
H411 H 0.2434 0.6077 0.4826 0.1059 0.2500 Uiso .
H421 H 0.4798 0.6262 0.6001 0.1059 0.2500 Uiso .
H361 H 0.7187 0.5718 0.6665 0.1059 0.2500 Uiso .
H362 H 0.8264 0.5349 0.6075 0.1059 0.2500 Uiso .
H363 H 0.7042 0.4431 0.6413 0.1059 0.2500 Uiso .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Zr -2.9673 0.5597 17.8765 1.2762 10.9480 11.9160 5.4173 0.1176 3.6572 87.6627
2.0693 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 . Zr1 Cl3 . 97.41(5) yes
Cl2 . Zr1 C4 . 79.28(12) yes
Cl3 . Zr1 C4 . 104.17(12) yes
Cl2 . Zr1 C5 . 89.51(12) yes
Cl3 . Zr1 C5 . 133.28(12) yes
C4 . Zr1 C5 . 32.03(16) yes
Cl2 . Zr1 C6 . 122.28(13) yes
Cl3 . Zr1 C6 . 123.49(13) yes
C4 . Zr1 C6 . 54.28(17) yes
C5 . Zr1 C6 . 33.01(17) yes
Cl2 . Zr1 C7 . 132.30(13) yes
Cl3 . Zr1 C7 . 90.63(13) yes
C4 . Zr1 C7 . 53.26(17) yes
C5 . Zr1 C7 . 53.66(17) yes
C6 . Zr1 C7 . 33.10(18) yes
Cl2 . Zr1 C8 . 103.23(13) yes
Cl3 . Zr1 C8 . 80.03(12) yes
C4 . Zr1 C8 . 32.18(16) yes
C5 . Zr1 C8 . 53.52(16) yes
C6 . Zr1 C8 . 54.65(17) yes
Cl2 . Zr1 C13 . 116.12(14) yes
Cl3 . Zr1 C13 . 128.12(14) yes
C4 . Zr1 C13 . 119.47(17) yes
C5 . Zr1 C13 . 87.65(17) yes
C6 . Zr1 C13 . 70.90(17) yes
Cl2 . Zr1 C14 . 85.30(13) yes
Cl3 . Zr1 C14 . 126.51(13) yes
C4 . Zr1 C14 . 128.51(17) yes
C5 . Zr1 C14 . 100.03(17) yes
C6 . Zr1 C14 . 97.57(18) yes
Cl2 . Zr1 C15 . 83.87(12) yes
Cl3 . Zr1 C15 . 94.32(12) yes
C4 . Zr1 C15 . 156.34(17) yes
C5 . Zr1 C15 . 132.39(17) yes
C6 . Zr1 C15 . 125.60(17) yes
Cl2 . Zr1 C16 . 112.86(13) yes
Cl3 . Zr1 C16 . 77.17(13) yes
C4 . Zr1 C16 . 167.67(17) yes
C5 . Zr1 C16 . 141.06(17) yes
C6 . Zr1 C16 . 114.54(18) yes
Cl2 . Zr1 C17 . 135.55(13) yes
Cl3 . Zr1 C17 . 95.84(14) yes
C4 . Zr1 C17 . 137.12(17) yes
C5 . Zr1 C17 . 110.96(18) yes
C6 . Zr1 C17 . 83.02(18) yes
C7 . Zr1 C8 . 32.29(17) yes
C7 . Zr1 C13 . 93.82(19) yes
C8 . Zr1 C13 . 124.22(18) yes
C7 . Zr1 C14 . 125.89(19) yes
C8 . Zr1 C14 . 151.38(17) yes
C13 . Zr1 C14 . 33.28(18) yes
C7 . Zr1 C15 . 142.48(18) yes
C8 . Zr1 C15 . 171.38(17) yes
C13 . Zr1 C15 . 54.74(17) yes
C14 . Zr1 C15 . 32.55(17) yes
C7 . Zr1 C16 . 114.77(18) yes
C8 . Zr1 C16 . 139.21(17) yes
C13 . Zr1 C16 . 54.26(18) yes
C14 . Zr1 C16 . 53.61(17) yes
C15 . Zr1 C16 . 32.25(17) yes
C7 . Zr1 C17 . 89.60(18) yes
C8 . Zr1 C17 . 120.81(17) yes
C13 . Zr1 C17 . 32.69(19) yes
C14 . Zr1 C17 . 53.34(18) yes
C15 . Zr1 C17 . 52.91(17) yes
C16 . Zr1 C17 . 31.57(18) yes
Zr1 . C4 C5 . 72.8(3) yes
Zr1 . C4 C8 . 71.8(3) yes
C5 . C4 C8 . 107.6(5) yes
Zr1 . C4 C32 . 122.9(3) yes
C5 . C4 C32 . 121.0(5) yes
C8 . C4 C32 . 131.4(5) yes
C4 . C5 Zr1 . 75.2(3) yes
C4 . C5 C6 . 107.9(5) yes
Zr1 . C5 C6 . 69.4(3) yes
C4 . C5 C28 . 119.3(5) yes
Zr1 . C5 C28 . 126.6(3) yes
C6 . C5 C28 . 132.5(5) yes
Zr1 . C6 C5 . 77.6(3) yes
Zr1 . C6 C7 . 74.1(3) yes
C5 . C6 C7 . 106.8(5) yes
Zr1 . C6 C11 . 115.4(3) yes
C5 . C6 C11 . 129.1(5) yes
C7 . C6 C11 . 124.1(5) yes
Zr1 . C7 C6 . 72.8(3) yes
Zr1 . C7 C8 . 76.4(3) yes
C6 . C7 C8 . 110.1(5) yes
Zr1 . C7 C10 . 120.8(4) yes
C6 . C7 C10 . 126.4(5) yes
C8 . C7 C10 . 123.4(5) yes
C4 . C8 C7 . 107.6(4) yes
C4 . C8 Zr1 . 76.1(3) yes
C7 . C8 Zr1 . 71.3(3) yes
C4 . C8 C9 . 128.4(5) yes
C7 . C8 C9 . 123.4(5) yes
Zr1 . C8 C9 . 125.0(3) yes
C8 . C9 H93 . 109.6 no
C8 . C9 H92 . 109.6 no
H93 . C9 H92 . 108.9 no
C8 . C9 H91 . 110.8 no
H93 . C9 H91 . 108.8 no
H92 . C9 H91 . 109.1 no
C7 . C10 H101 . 109.1 no
C7 . C10 H102 . 109.7 no
H101 . C10 H102 . 109.9 no
C7 . C10 H103 . 109.3 no
H101 . C10 H103 . 109.3 no
H102 . C10 H103 . 109.5 no
C6 . C11 C12 . 112.5(5) yes
C6 . C11 H111 . 108.8 no
C12 . C11 H111 . 108.3 no
C6 . C11 H112 . 108.7 no
C12 . C11 H112 . 109.0 no
H111 . C11 H112 . 109.5 no
C11 . C12 C13 . 112.3(5) yes
C11 . C12 H121 . 109.1 no
C13 . C12 H121 . 108.8 no
C11 . C12 H122 . 108.8 no
C13 . C12 H122 . 108.6 no
H121 . C12 H122 . 109.2 no
C12 . C13 Zr1 . 115.1(4) yes
C12 . C13 C14 . 130.9(6) yes
Zr1 . C13 C14 . 76.7(3) yes
C12 . C13 C17 . 122.2(5) yes
Zr1 . C13 C17 . 77.0(3) yes
C14 . C13 C17 . 106.8(5) yes
C13 . C14 Zr1 . 70.0(3) yes
C13 . C14 C15 . 107.4(5) yes
Zr1 . C14 C15 . 74.4(3) yes
C13 . C14 C24 . 132.7(6) yes
Zr1 . C14 C24 . 124.6(4) yes
C15 . C14 C24 . 119.8(5) yes
C14 . C15 Zr1 . 73.1(3) yes
C14 . C15 C16 . 108.0(5) yes
Zr1 . C15 C16 . 74.8(3) yes
C14 . C15 C20 . 120.2(5) yes
Zr1 . C15 C20 . 120.5(3) yes
C16 . C15 C20 . 131.8(5) yes
C15 . C16 Zr1 . 73.0(3) yes
C15 . C16 C17 . 107.2(5) yes
Zr1 . C16 C17 . 72.6(3) yes
C15 . C16 C19 . 129.3(5) yes
Zr1 . C16 C19 . 128.2(4) yes
C17 . C16 C19 . 122.6(5) yes
C13 . C17 Zr1 . 70.3(3) yes
C13 . C17 C16 . 110.3(5) yes
Zr1 . C17 C16 . 75.8(3) yes
C13 . C17 C18 . 126.6(5) yes
Zr1 . C17 C18 . 128.8(4) yes
C16 . C17 C18 . 122.3(5) yes
C17 . C18 H183 . 109.2 no
C17 . C18 H182 . 110.3 no
H183 . C18 H182 . 110.2 no
C17 . C18 H181 . 108.4 no
H183 . C18 H181 . 109.7 no
H182 . C18 H181 . 109.0 no
C16 . C19 H191 . 109.3 no
C16 . C19 H192 . 110.1 no
H191 . C19 H192 . 108.8 no
C16 . C19 H193 . 110.2 no
H191 . C19 H193 . 108.8 no
H192 . C19 H193 . 109.6 no
C15 . C20 C21 . 119.0(6) yes
C15 . C20 C22 . 118.0(6) yes
C21 . C20 C22 . 123.0(6) yes
C20 . C21 H213 . 110.1 no
C20 . C21 H212 . 109.5 no
H213 . C21 H212 . 109.4 no
C20 . C21 H211 . 109.4 no
H213 . C21 H211 . 109.6 no
H212 . C21 H211 . 108.8 no
C20 . C22 C23 . 121.0(6) yes
C20 . C22 C27 . 119.7(7) yes
C23 . C22 C27 . 119.3(6) yes
C22 . C23 C24 . 122.4(6) yes
C22 . C23 C26 . 118.7(7) yes
C24 . C23 C26 . 118.9(7) yes
C14 . C24 C23 . 118.4(6) yes
C14 . C24 C25 . 120.3(6) yes
C23 . C24 C25 . 121.0(6) yes
C24 . C25 H251 . 109.3 no
C24 . C25 H252 . 109.5 no
H251 . C25 H252 . 109.8 no
C24 . C25 H253 . 109.0 no
H251 . C25 H253 . 109.3 no
H252 . C25 H253 . 109.8 no
C23 . C26 H263 . 110.5 no
C23 . C26 H262 . 108.7 no
H263 . C26 H262 . 109.4 no
C23 . C26 H261 . 109.9 no
H263 . C26 H261 . 109.1 no
H262 . C26 H261 . 109.3 no
C22 . C27 H273 . 109.6 no
C22 . C27 H272 . 110.0 no
H273 . C27 H272 . 109.7 no
C22 . C27 H271 . 109.0 no
H273 . C27 H271 . 109.1 no
H272 . C27 H271 . 109.4 no
C5 . C28 C29 . 117.8(5) yes
C5 . C28 C35 . 121.3(6) yes
C29 . C28 C35 . 120.1(6) yes
C28 . C29 C30 . 118.6(6) yes
C28 . C29 C31 . 122.7(5) yes
C30 . C29 C31 . 118.6(6) yes
C29 . C30 H301 . 109.7 no
C29 . C30 H302 . 110.2 no
H301 . C30 H302 . 108.6 no
C29 . C30 H303 . 109.9 no
H301 . C30 H303 . 109.3 no
H302 . C30 H303 . 109.1 no
C29 . C31 C32 . 121.3(5) yes
C29 . C31 C34 . 118.8(6) yes
C32 . C31 C34 . 120.0(6) yes
C4 . C32 C31 . 117.4(5) yes
C4 . C32 C33 . 119.0(5) yes
C31 . C32 C33 . 123.6(5) yes
C32 . C33 H333 . 110.4 no
C32 . C33 H332 . 109.9 no
H333 . C33 H332 . 107.9 no
C32 . C33 H331 . 111.6 no
H333 . C33 H331 . 108.6 no
H332 . C33 H331 . 108.4 no
C31 . C34 H341 . 109.7 no
C31 . C34 H342 . 110.2 no
H341 . C34 H342 . 109.2 no
C31 . C34 H343 . 109.7 no
H341 . C34 H343 . 109.2 no
H342 . C34 H343 . 108.9 no
C28 . C35 H353 . 108.8 no
C28 . C35 H352 . 109.8 no
H353 . C35 H352 . 109.1 no
C28 . C35 H351 . 110.3 no
H353 . C35 H351 . 109.3 no
H352 . C35 H351 . 109.6 no
C41 2_666 C36 H401 2_666 103.1 no
C41 2_666 C36 C39 2_666 104(2) yes
H401 2_666 C36 C39 2_666 137.7 no
C41 2_666 C36 C37 . 56.3(14) yes
H401 2_666 C36 C37 . 153.6 no
C39 2_666 C36 C37 . 49.5(17) yes
C41 2_666 C36 H361 . 175.5 no
C37 . C36 H361 . 122.9 no
C41 2_666 C36 H362 . 76.6 no
C37 . C36 H362 . 118.1 no
H361 . C36 H362 . 100.9 no
C37 . C36 H363 . 117.6 no
H361 . C36 H363 . 97.6 no
H362 . C36 H363 . 94.3 no
C36 . C37 C38 . 119.9(8) yes
C36 . C37 C42 . 119.9(8) yes
C38 . C37 C42 . 120.2(5) yes
C37 . C38 C39 . 119.9(6) yes
C37 . C38 H381 . 118.9 no
C39 . C38 H381 . 121.2 no
C38 . C39 C40 . 119.4(6) yes
C38 . C39 H391 . 119.7 no
C40 . C39 H391 . 120.7 no
C39 . C40 C41 . 120.3(6) yes
C39 . C40 H401 . 123.8 no
C41 . C40 H401 . 115.5 no
C40 . C41 C42 . 120.0(6) yes
C40 . C41 H411 . 127.7 no
C42 . C41 H411 . 111.7 no
C37 . C42 C41 . 120.3(6) yes
C37 . C42 H421 . 112.2 no
C41 . C42 H421 . 127.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zr1 Cl2 . 2.4276(13) yes
Zr1 Cl3 . 2.4571(14) yes
Zr1 C4 . 2.627(5) yes
Zr1 C5 . 2.596(5) yes
Zr1 C6 . 2.487(5) yes
Zr1 C7 . 2.504(5) yes
Zr1 C8 . 2.570(5) yes
Zr1 C13 . 2.470(5) yes
Zr1 C14 . 2.557(5) yes
Zr1 C15 . 2.574(5) yes
Zr1 C16 . 2.597(5) yes
Zr1 C17 . 2.556(5) yes
C4 C5 . 1.441(7) yes
C4 C8 . 1.441(7) yes
C4 C32 . 1.434(8) yes
C5 C6 . 1.448(8) yes
C5 C28 . 1.429(8) yes
C6 C7 . 1.422(8) yes
C6 C11 . 1.501(8) yes
C7 C8 . 1.412(8) yes
C7 C10 . 1.509(8) yes
C8 C9 . 1.507(7) yes
C9 H93 . 0.961 no
C9 H92 . 0.958 no
C9 H91 . 0.953 no
C10 H101 . 0.964 no
C10 H102 . 0.969 no
C10 H103 . 0.968 no
C11 C12 . 1.539(9) yes
C11 H111 . 0.967 no
C11 H112 . 0.972 no
C12 C13 . 1.521(8) yes
C12 H121 . 0.973 no
C12 H122 . 0.973 no
C13 C14 . 1.442(8) yes
C13 C17 . 1.417(8) yes
C14 C15 . 1.438(8) yes
C14 C24 . 1.424(8) yes
C15 C16 . 1.436(8) yes
C15 C20 . 1.435(8) yes
C16 C17 . 1.402(8) yes
C16 C19 . 1.499(8) yes
C17 C18 . 1.524(8) yes
C18 H183 . 0.968 no
C18 H182 . 0.966 no
C18 H181 . 0.965 no
C19 H191 . 0.959 no
C19 H192 . 0.963 no
C19 H193 . 0.960 no
C20 C21 . 1.507(9) yes
C20 C22 . 1.384(9) yes
C21 H213 . 0.957 no
C21 H212 . 0.963 no
C21 H211 . 0.965 no
C22 C23 . 1.422(10) yes
C22 C27 . 1.509(9) yes
C23 C24 . 1.369(9) yes
C23 C26 . 1.534(9) yes
C24 C25 . 1.500(10) yes
C25 H251 . 0.966 no
C25 H252 . 0.962 no
C25 H253 . 0.962 no
C26 H263 . 0.958 no
C26 H262 . 0.960 no
C26 H261 . 0.958 no
C27 H273 . 0.965 no
C27 H272 . 0.962 no
C27 H271 . 0.960 no
C28 C29 . 1.373(9) yes
C28 C35 . 1.515(8) yes
C29 C30 . 1.525(8) yes
C29 C31 . 1.422(9) yes
C30 H301 . 0.962 no
C30 H302 . 0.961 no
C30 H303 . 0.963 no
C31 C32 . 1.379(8) yes
C31 C34 . 1.513(9) yes
C32 C33 . 1.497(8) yes
C33 H333 . 0.965 no
C33 H332 . 0.967 no
C33 H331 . 0.960 no
C34 H341 . 0.962 no
C34 H342 . 0.959 no
C34 H343 . 0.958 no
C35 H353 . 0.963 no
C35 H352 . 0.958 no
C35 H351 . 0.959 no
C36 C41 2_666 1.54(4) yes
C36 H401 2_666 0.850 no
C36 C39 2_666 1.29(4) yes
C36 C37 . 1.486(7) yes
C36 H361 . 0.978 no
C36 H362 . 1.034 no
C36 H363 . 1.082 no
C37 C41 2_666 1.43(4) yes
C37 C42 2_666 1.42(4) yes
C37 C40 2_666 1.30(3) yes
C37 C37 2_666 1.30(4) yes
C37 C39 2_666 1.18(4) yes
C37 C38 2_666 1.17(4) yes
C37 C38 . 1.278(8) yes
C37 C42 . 1.284(8) yes
C38 H421 2_666 1.270 no
C38 C41 2_666 1.29(3) yes
C38 C39 . 1.289(8) yes
C38 H381 . 1.090 no
C39 H421 2_666 1.224 no
C39 C42 2_666 1.31(3) yes
C39 C40 . 1.286(8) yes
C39 H391 . 0.999 no
C40 H362 2_666 0.964 no
C40 H361 2_666 1.245 no
C40 H363 2_666 1.265 no
C40 C41 . 1.282(8) yes
C40 H401 . 0.975 no
C41 H381 2_666 1.068 no
C41 C42 . 1.269(8) yes
C41 H411 . 1.039 no
C42 H381 2_666 0.989 no
C42 H421 . 1.125 no
H401 H362 2_666 0.602 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 H121 C25 128 0.97 2.57 3.263(13) yes
C25 H253 C12 134 0.96 2.52 3.263(13) yes
C35 H351 C11 139 0.96 2.48 3.266(13) yes
