#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:09:59 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178423 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/44/4024431.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_4024431
loop_
_publ_author_name
'Adam D. Miller'
'Jennifer L. McBee'
'T. Don Tilley'
_publ_section_title
;
Zirconocene-Mediated Macrocyclizations of Diynes Containing
Di-o-Methylphenylene Spacers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2880
_journal_page_last               2883
_journal_paper_doi               10.1021/jo802715m
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C88 H96 Zr2'
_chemical_formula_sum            'C88 H96 Zr2'
_chemical_formula_weight         1336.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.963(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.5012(10)
_cell_length_b                   17.8328(17)
_cell_length_c                   17.7760(17)
_cell_measurement_reflns_used    5502
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.60
_cell_measurement_theta_min      2.46
_cell_volume                     3316.4(5)
_computing_cell_refinement       'Saint v7.06, Bruker 2004'
_computing_data_collection       'Apex2-v1.0.27, Bruker 2004'
_computing_data_reduction        'Saint v7.06, Bruker 2004'
_computing_molecular_graphics    'SHELXL-XP (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Pt 200'
_diffrn_measurement_method       ω/2θ-scans
_diffrn_radiation_monochromator  'Si-<111> channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7750
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31351
_diffrn_reflns_theta_full        24.53
_diffrn_reflns_theta_max         24.53
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.288
_exptl_absorpt_correction_T_min  0.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, 2004'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5517
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0963P)²+4.3818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1848
_reflns_number_gt                3959
_reflns_number_total             5517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo802715m_si_001.cif
_cod_data_source_block           adam10
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4024431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.07157(5) 0.06799(2) 0.71332(3) 0.0558(2) Uani 1 1 d . . .
C20 C -0.1433(8) 0.2312(4) 0.7626(5) 0.104(3) Uani 1 1 d . . .
H20A H -0.1448 0.1816 0.7850 0.124 Uiso 1 1 calc R . .
H20B H -0.1909 0.2284 0.7134 0.124 Uiso 1 1 calc R . .
C27 C 0.5036(5) 0.2943(3) 0.5105(3) 0.0516(13) Uani 1 1 d . . .
C18 C 0.0622(5) 0.1941(3) 0.7098(3) 0.0551(14) Uani 1 1 d . . .
C37 C 0.7413(5) 0.5557(3) 0.3893(3) 0.0519(14) Uani 1 1 d . . .
C41 C 0.1811(5) 0.3009(3) 0.6537(3) 0.0508(13) Uani 1 1 d . . .
C28 C 0.3851(6) 0.2739(3) 0.4776(3) 0.0545(14) Uani 1 1 d . . .
H28A H 0.3592 0.2930 0.4301 0.065 Uiso 1 1 calc R . .
C29 C 0.3025(5) 0.2267(3) 0.5114(3) 0.0521(13) Uani 1 1 d . . .
C24 C 0.4680(6) 0.2082(3) 0.6126(3) 0.0579(14) Uani 1 1 d . . .
C23 C 0.3405(5) 0.1988(3) 0.5837(3) 0.0529(14) Uani 1 1 d . . .
C17 C 0.1547(5) 0.2178(3) 0.6670(3) 0.0534(13) Uani 1 1 d . . .
C44 C 0.6796(5) 0.5924(3) 0.3294(3) 0.0542(13) Uani 1 1 d . . .
H44A H 0.6104 0.5692 0.3027 0.065 Uiso 1 1 calc R . .
C38 C 0.8519(5) 0.5891(3) 0.4242(3) 0.0525(13) Uani 1 1 d . . .
H38A H 0.8991 0.5636 0.4629 0.063 Uiso 1 1 calc R . .
C34 C 0.6914(5) 0.4841(3) 0.4191(3) 0.0526(13) Uani 1 1 d . . .
C32 C 0.6387(6) 0.4079(3) 0.5241(3) 0.0605(15) Uani 1 1 d . . .
H32A H 0.6427 0.4011 0.5762 0.073 Uiso 1 1 calc R . .
C35 C 0.6311(5) 0.4308(3) 0.3716(3) 0.0548(14) Uani 1 1 d . . .
H35A H 0.6283 0.4374 0.3196 0.066 Uiso 1 1 calc R . .
C36 C 0.5749(5) 0.3680(3) 0.4005(3) 0.0550(14) Uani 1 1 d . . .
H36A H 0.5353 0.3330 0.3674 0.066 Uiso 1 1 calc R . .
C15 C 0.2330(6) 0.0880(3) 0.6398(3) 0.0564(14) Uani 1 1 d . . .
C43 C 0.3535(7) 0.3000(3) 0.7620(3) 0.0732(17) Uani 1 1 d . . .
H43A H 0.3171 0.2516 0.7701 0.110 Uiso 1 1 calc R . .
H43B H 0.3457 0.3310 0.8054 0.110 Uiso 1 1 calc R . .
H43C H 0.4422 0.2944 0.7538 0.110 Uiso 1 1 calc R . .
C16 C 0.2430(5) 0.1630(3) 0.6310(3) 0.0528(13) Uani 1 1 d . . .
C33 C 0.6963(6) 0.4709(3) 0.4953(3) 0.0607(15) Uani 1 1 d . . .
H33A H 0.7390 0.5046 0.5285 0.073 Uiso 1 1 calc R . .
C31 C 0.5766(5) 0.3559(3) 0.4781(3) 0.0517(13) Uani 1 1 d . . .
C39 C 0.1071(5) 0.3405(3) 0.5975(3) 0.0537(13) Uani 1 1 d . . .
C26 C 0.5450(6) 0.2568(3) 0.5762(3) 0.0598(14) Uani 1 1 d . . .
H26A H 0.6284 0.2647 0.5968 0.072 Uiso 1 1 calc R . .
C12 C 0.4453(8) -0.0844(4) 0.5908(5) 0.101(3) Uani 1 1 d . . .
H12A H 0.4493 -0.1349 0.6113 0.122 Uiso 1 1 calc R . .
H12B H 0.4089 -0.0871 0.5389 0.122 Uiso 1 1 calc R . .
C4 C 0.2558(7) 0.0589(4) 0.8130(4) 0.083(2) Uani 1 1 d . . .
H4A H 0.3445 0.0733 0.8072 0.099 Uiso 1 1 calc R . .
C14 C 0.3114(6) 0.0351(3) 0.5965(4) 0.0696(18) Uani 1 1 d . . .
H14A H 0.3848 0.0623 0.5812 0.084 Uiso 1 1 calc R . .
H14B H 0.2603 0.0201 0.5509 0.084 Uiso 1 1 calc R . .
C30 C 0.1774(6) 0.2058(3) 0.4712(3) 0.0680(16) Uani 1 1 d . . .
H30A H 0.1682 0.2301 0.4228 0.102 Uiso 1 1 calc R . .
H30B H 0.1095 0.2214 0.5005 0.102 Uiso 1 1 calc R . .
H30C H 0.1738 0.1524 0.4643 0.102 Uiso 1 1 calc R . .
C8 C -0.1254(6) 0.0843(3) 0.6248(4) 0.0727(17) Uani 1 1 d . . .
H8A H -0.1658 0.1322 0.6101 0.087 Uiso 1 1 calc R . .
C42 C 0.2833(6) 0.3364(3) 0.6931(3) 0.0571(14) Uani 1 1 d . . .
C40 C -0.0215(6) 0.3127(3) 0.5628(4) 0.0693(17) Uani 1 1 d . . .
H40A H -0.0558 0.3480 0.5257 0.104 Uiso 1 1 calc R . .
H40B H -0.0792 0.3076 0.6016 0.104 Uiso 1 1 calc R . .
H40C H -0.0108 0.2649 0.5393 0.104 Uiso 1 1 calc R . .
C9 C -0.0385(7) 0.0450(3) 0.5841(4) 0.0752(18) Uani 1 1 d . . .
H9A H -0.0073 0.0611 0.5362 0.090 Uiso 1 1 calc R . .
C5 C 0.2059(8) -0.0121(4) 0.8053(4) 0.086(2) Uani 1 1 d . . .
H5A H 0.2534 -0.0568 0.7921 0.104 Uiso 1 1 calc R . .
C13 C 0.3590(8) -0.0348(4) 0.6374(4) 0.095(2) Uani 1 1 d . . .
H13A H 0.2861 -0.0643 0.6501 0.114 Uiso 1 1 calc R . .
H13B H 0.4070 -0.0206 0.6843 0.114 Uiso 1 1 calc R . .
C25 C 0.5255(6) 0.1659(4) 0.6817(4) 0.0773(18) Uani 1 1 d . . .
H25A H 0.6134 0.1804 0.6923 0.116 Uiso 1 1 calc R . .
H25B H 0.5207 0.1130 0.6722 0.116 Uiso 1 1 calc R . .
H25C H 0.4789 0.1778 0.7243 0.116 Uiso 1 1 calc R . .
C10 C -0.0199(7) -0.0260(3) 0.6174(4) 0.0795(19) Uani 1 1 d . . .
H10A H 0.0268 -0.0678 0.5968 0.095 Uiso 1 1 calc R . .
C7 C -0.1597(7) 0.0375(4) 0.6831(4) 0.0798(19) Uani 1 1 d . . .
H7A H -0.2284 0.0469 0.7158 0.096 Uiso 1 1 calc R . .
C19 C -0.0147(6) 0.2492(3) 0.7517(4) 0.0722(18) Uani 1 1 d . . .
H19A H 0.0302 0.2572 0.8011 0.087 Uiso 1 1 calc R . .
H19B H -0.0147 0.2966 0.7250 0.087 Uiso 1 1 calc R . .
C2 C 0.0571(7) 0.0582(4) 0.8526(4) 0.082(2) Uani 1 1 d . . .
H2A H -0.0167 0.0720 0.8798 0.099 Uiso 1 1 calc R . .
C3 C 0.1633(8) 0.1034(3) 0.8430(4) 0.085(2) Uani 1 1 d . . .
H3A H 0.1762 0.1547 0.8620 0.102 Uiso 1 1 calc R . .
C22 C -0.1773(8) 0.2774(5) 0.8935(5) 0.106(3) Uani 1 1 d . . .
H22A H -0.2247 0.3127 0.9208 0.160 Uiso 1 1 calc R . .
H22B H -0.0875 0.2869 0.9036 0.160 Uiso 1 1 calc R . .
H22C H -0.1961 0.2274 0.9093 0.160 Uiso 1 1 calc R . .
C21 C -0.2137(7) 0.2852(4) 0.8120(4) 0.084(2) Uani 1 1 d . . .
H21A H -0.1967 0.3363 0.7970 0.101 Uiso 1 1 calc R . .
H21B H -0.3050 0.2767 0.8027 0.101 Uiso 1 1 calc R . .
C6 C -0.0952(7) -0.0302(3) 0.6765(4) 0.083(2) Uani 1 1 d . . .
H6A H -0.1097 -0.0757 0.7055 0.099 Uiso 1 1 calc R . .
C11 C 0.5713(10) -0.0535(5) 0.5932(6) 0.130(4) Uani 1 1 d . . .
H11A H 0.6237 -0.0846 0.5643 0.195 Uiso 1 1 calc R . .
H11B H 0.6076 -0.0515 0.6447 0.195 Uiso 1 1 calc R . .
H11C H 0.5673 -0.0039 0.5724 0.195 Uiso 1 1 calc R . .
C1 C 0.0875(8) -0.0122(4) 0.8302(4) 0.089(2) Uani 1 1 d . . .
H1A H 0.0362 -0.0572 0.8372 0.106 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 -0.0020 0.0020 '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 -1.9217 0.6594 '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
C18 Zr1 C15 81.93(17) . . ?
C18 Zr1 C2 95.2(2) . . ?
C15 Zr1 C2 134.2(2) . . ?
C18 Zr1 C7 99.9(2) . . ?
C15 Zr1 C7 132.4(2) . . ?
C2 Zr1 C7 93.2(2) . . ?
C18 Zr1 C3 77.6(2) . . ?
C15 Zr1 C3 104.2(3) . . ?
C2 Zr1 C3 32.5(2) . . ?
C7 Zr1 C3 122.8(3) . . ?
C18 Zr1 C8 80.5(2) . . ?
C15 Zr1 C8 103.8(2) . . ?
C2 Zr1 C8 120.8(2) . . ?
C7 Zr1 C8 32.5(2) . . ?
C3 Zr1 C8 141.3(2) . . ?
C18 Zr1 C5 127.4(2) . . ?
C15 Zr1 C5 93.4(2) . . ?
C2 Zr1 C5 52.7(2) . . ?
C7 Zr1 C5 119.8(3) . . ?
C3 Zr1 C5 52.7(2) . . ?
C8 Zr1 C5 149.5(2) . . ?
C18 Zr1 C4 96.5(2) . . ?
C15 Zr1 C4 81.2(2) . . ?
C2 Zr1 C4 53.6(2) . . ?
C7 Zr1 C4 144.2(2) . . ?
C3 Zr1 C4 32.3(2) . . ?
C8 Zr1 C4 173.6(2) . . ?
C5 Zr1 C4 31.7(2) . . ?
C18 Zr1 C9 97.0(2) . . ?
C15 Zr1 C9 78.8(2) . . ?
C2 Zr1 C9 146.2(2) . . ?
C7 Zr1 C9 53.7(2) . . ?
C3 Zr1 C9 173.3(2) . . ?
C8 Zr1 C9 32.4(2) . . ?
C5 Zr1 C9 133.7(2) . . ?
C4 Zr1 C9 154.0(2) . . ?
C18 Zr1 C1 126.2(2) . . ?
C15 Zr1 C1 124.6(2) . . ?
C2 Zr1 C1 31.5(2) . . ?
C7 Zr1 C1 92.7(3) . . ?
C3 Zr1 C1 52.4(2) . . ?
C8 Zr1 C1 125.2(2) . . ?
C5 Zr1 C1 31.3(2) . . ?
C4 Zr1 C1 52.3(2) . . ?
C9 Zr1 C1 130.9(2) . . ?
C18 Zr1 C10 129.2(2) . . ?
C15 Zr1 C10 88.5(2) . . ?
C2 Zr1 C10 124.9(2) . . ?
C7 Zr1 C10 53.4(2) . . ?
C3 Zr1 C10 152.3(2) . . ?
C8 Zr1 C10 53.6(2) . . ?
C5 Zr1 C10 102.8(2) . . ?
C4 Zr1 C10 131.2(2) . . ?
C9 Zr1 C10 32.4(2) . . ?
C1 Zr1 C10 100.1(2) . . ?
C18 Zr1 C6 131.2(2) . . ?
C15 Zr1 C6 119.9(2) . . ?
C2 Zr1 C6 96.2(2) . . ?
C7 Zr1 C6 32.2(2) . . ?
C3 Zr1 C6 128.2(2) . . ?
C8 Zr1 C6 53.2(2) . . ?
C5 Zr1 C6 96.5(3) . . ?
C4 Zr1 C6 127.8(2) . . ?
C9 Zr1 C6 52.8(2) . . ?
C1 Zr1 C6 79.3(2) . . ?
C10 Zr1 C6 31.6(2) . . ?
C19 C20 C21 116.6(7) . . ?
C19 C20 H20A 108.1 . . ?
C21 C20 H20A 108.1 . . ?
C19 C20 H20B 108.1 . . ?
C21 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C28 C27 C26 115.9(5) . . ?
C28 C27 C31 120.6(5) . . ?
C26 C27 C31 123.4(5) . . ?
C17 C18 C19 121.1(4) . . ?
C17 C18 Zr1 107.2(3) . . ?
C19 C18 Zr1 131.3(3) . . ?
C44 C37 C38 117.5(5) . . ?
C44 C37 C34 121.9(5) . . ?
C38 C37 C34 120.6(5) . . ?
C42 C41 C39 119.2(4) . . ?
C42 C41 C17 120.5(5) . . ?
C39 C41 C17 120.1(5) . . ?
C27 C28 C29 123.7(5) . . ?
C27 C28 H28A 118.2 . . ?
C29 C28 H28A 118.2 . . ?
C28 C29 C23 118.3(5) . . ?
C28 C29 C30 120.4(5) . . ?
C23 C29 C30 121.3(5) . . ?
C26 C24 C23 118.8(5) . . ?
C26 C24 C25 118.7(6) . . ?
C23 C24 C25 122.5(5) . . ?
C24 C23 C29 118.7(5) . . ?
C24 C23 C16 121.0(5) . . ?
C29 C23 C16 120.2(5) . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 C41 122.5(4) . . ?
C16 C17 C41 115.6(4) . . ?
C37 C44 C42 122.3(6) . 3_666 ?
C37 C44 H44A 118.9 . . ?
C42 C44 H44A 118.9 3_666 . ?
C39 C38 C37 121.6(5) 3_666 . ?
C39 C38 H38A 119.2 3_666 . ?
C37 C38 H38A 119.2 . . ?
C33 C34 C35 117.4(4) . . ?
C33 C34 C37 120.9(5) . . ?
C35 C34 C37 121.7(5) . . ?
C31 C32 C33 121.8(5) . . ?
C31 C32 H32A 119.1 . . ?
C33 C32 H32A 119.1 . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C35 C36 C31 121.5(5) . . ?
C35 C36 H36A 119.3 . . ?
C31 C36 H36A 119.3 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 Zr1 107.0(3) . . ?
C14 C15 Zr1 131.9(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C15 C16 C23 122.7(4) . . ?
C15 C16 C17 122.1(4) . . ?
C23 C16 C17 115.2(4) . . ?
C34 C33 C32 121.4(5) . . ?
C34 C33 H33A 119.3 . . ?
C32 C33 H33A 119.3 . . ?
C32 C31 C36 117.0(4) . . ?
C32 C31 C27 120.4(5) . . ?
C36 C31 C27 122.3(5) . . ?
C38 C39 C41 119.1(5) 3_666 . ?
C38 C39 C40 117.8(5) 3_666 . ?
C41 C39 C40 122.9(4) . . ?
C27 C26 C24 123.0(6) . . ?
C27 C26 H26A 118.5 . . ?
C24 C26 H26A 118.5 . . ?
C11 C12 C13 110.2(7) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C5 C4 C3 106.9(6) . . ?
C5 C4 Zr1 74.0(5) . . ?
C3 C4 Zr1 73.4(4) . . ?
C5 C4 H4A 126.1 . . ?
C3 C4 H4A 126.1 . . ?
Zr1 C4 H4A 126.1 . . ?
C15 C14 C13 116.4(5) . . ?
C15 C14 H14A 108.2 . . ?
C13 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 C8 C7 107.7(6) . . ?
C9 C8 Zr1 74.2(4) . . ?
C7 C8 Zr1 73.6(4) . . ?
C9 C8 H8A 125.8 . . ?
C7 C8 H8A 125.8 . . ?
Zr1 C8 H8A 125.8 . . ?
C41 C42 C44 119.6(5) . 3_666 ?
C41 C42 C43 120.9(5) . . ?
C44 C42 C43 119.4(5) 3_666 . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C8 C9 C10 107.8(6) . . ?
C8 C9 Zr1 73.4(4) . . ?
C10 C9 Zr1 74.1(4) . . ?
C8 C9 H9A 125.7 . . ?
C10 C9 H9A 125.7 . . ?
Zr1 C9 H9A 125.7 . . ?
C1 C5 C4 108.8(6) . . ?
C1 C5 Zr1 74.6(4) . . ?
C4 C5 Zr1 74.3(4) . . ?
C1 C5 H5A 125.2 . . ?
C4 C5 H5A 125.2 . . ?
Zr1 C5 H5A 125.2 . . ?
C14 C13 C12 113.4(6) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C6 C10 C9 107.7(6) . . ?
C6 C10 Zr1 74.3(4) . . ?
C9 C10 Zr1 73.5(4) . . ?
C6 C10 H10A 125.8 . . ?
C9 C10 H10A 125.8 . . ?
Zr1 C10 H10A 125.8 . . ?
C6 C7 C8 107.2(6) . . ?
C6 C7 Zr1 74.7(4) . . ?
C8 C7 Zr1 73.9(4) . . ?
C6 C7 H7A 125.9 . . ?
C8 C7 H7A 125.9 . . ?
Zr1 C7 H7A 125.9 . . ?
C20 C19 C18 118.5(5) . . ?
C20 C19 H19A 107.7 . . ?
C18 C19 H19A 107.7 . . ?
C20 C19 H19B 107.7 . . ?
C18 C19 H19B 107.7 . . ?
H19A C19 H19B 107.1 . . ?
C1 C2 C3 106.6(6) . . ?
C1 C2 Zr1 74.9(4) . . ?
C3 C2 Zr1 73.8(4) . . ?
C1 C2 H2A 126.1 . . ?
C3 C2 H2A 126.1 . . ?
Zr1 C2 H2A 126.1 . . ?
C4 C3 C2 107.9(6) . . ?
C4 C3 Zr1 74.3(4) . . ?
C2 C3 Zr1 73.7(4) . . ?
C4 C3 H3A 125.7 . . ?
C2 C3 H3A 125.7 . . ?
Zr1 C3 H3A 125.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 C21 C20 113.9(7) . . ?
C22 C21 H21A 108.8 . . ?
C20 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C10 C6 C7 109.5(6) . . ?
C10 C6 Zr1 74.2(4) . . ?
C7 C6 Zr1 73.0(4) . . ?
C10 C6 H6A 125.0 . . ?
C7 C6 H6A 125.0 . . ?
Zr1 C6 H6A 125.0 . . ?
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 . . ?
C5 C1 C2 109.7(6) . . ?
C5 C1 Zr1 74.1(4) . . ?
C2 C1 Zr1 73.6(4) . . ?
C5 C1 H1A 124.9 . . ?
C2 C1 H1A 124.9 . . ?
Zr1 C1 H1A 124.9 . . ?
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 C18 2.252(5) . ?
Zr1 C15 2.257(5) . ?
Zr1 C2 2.500(6) . ?
Zr1 C7 2.501(7) . ?
Zr1 C3 2.502(7) . ?
Zr1 C8 2.505(7) . ?
Zr1 C5 2.510(7) . ?
Zr1 C4 2.513(7) . ?
Zr1 C9 2.514(7) . ?
Zr1 C1 2.516(6) . ?
Zr1 C10 2.521(6) . ?
Zr1 C6 2.523(6) . ?
C20 C19 1.418(9) . ?
C20 C21 1.536(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C27 C28 1.377(8) . ?
C27 C26 1.383(8) . ?
C27 C31 1.484(6) . ?
C18 C17 1.353(7) . ?
C18 C19 1.508(7) . ?
C37 C44 1.365(8) . ?
C37 C38 1.401(8) . ?
C37 C34 1.494(6) . ?
C41 C42 1.384(8) . ?
C41 C39 1.402(8) . ?
C41 C17 1.528(6) . ?
C28 C29 1.382(7) . ?
C28 H28A 0.9300 . ?
C29 C23 1.405(7) . ?
C29 C30 1.488(8) . ?
C24 C26 1.384(7) . ?
C24 C23 1.402(8) . ?
C24 C25 1.521(8) . ?
C23 C16 1.521(6) . ?
C17 C16 1.525(7) . ?
C44 C42 1.397(7) 3_666 ?
C44 H44A 0.9300 . ?
C38 C39 1.394(7) 3_666 ?
C38 H38A 0.9300 . ?
C34 C33 1.371(7) . ?
C34 C35 1.387(7) . ?
C32 C31 1.364(8) . ?
C32 C33 1.395(7) . ?
C32 H32A 0.9300 . ?
C35 C36 1.386(6) . ?
C35 H35A 0.9300 . ?
C36 C31 1.395(7) . ?
C36 H36A 0.9300 . ?
C15 C16 1.353(7) . ?
C15 C14 1.506(7) . ?
C43 C42 1.518(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C33 H33A 0.9300 . ?
C39 C38 1.394(7) 3_666 ?
C39 C40 1.518(8) . ?
C26 H26A 0.9300 . ?
C12 C11 1.431(12) . ?
C12 C13 1.555(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C4 C5 1.372(10) . ?
C4 C3 1.396(10) . ?
C4 H4A 0.9800 . ?
C14 C13 1.507(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C8 C9 1.401(9) . ?
C8 C7 1.402(9) . ?
C8 H8A 0.9800 . ?
C42 C44 1.397(7) 3_666 ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C9 C10 1.404(9) . ?
C9 H9A 0.9800 . ?
C5 C1 1.356(10) . ?
C5 H5A 0.9800 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C10 C6 1.371(9) . ?
C10 H10A 0.9800 . ?
C7 C6 1.393(9) . ?
C7 H7A 0.9800 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C2 C1 1.364(9) . ?
C2 C3 1.398(10) . ?
C2 H2A 0.9800 . ?
C3 H3A 0.9800 . ?
C22 C21 1.473(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C6 H6A 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C1 H1A 0.9800 . ?
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
C15 Zr1 C18 C17 -0.1(4) . . . . ?
C2 Zr1 C18 C17 133.9(4) . . . . ?
C7 Zr1 C18 C17 -131.8(4) . . . . ?
C3 Zr1 C18 C17 106.5(5) . . . . ?
C8 Zr1 C18 C17 -105.6(4) . . . . ?
C5 Zr1 C18 C17 88.0(5) . . . . ?
C4 Zr1 C18 C17 80.1(4) . . . . ?
C9 Zr1 C18 C17 -77.6(4) . . . . ?
C1 Zr1 C18 C17 127.4(4) . . . . ?
C10 Zr1 C18 C17 -81.5(5) . . . . ?
C6 Zr1 C18 C17 -123.1(4) . . . . ?
C15 Zr1 C18 C19 -172.5(6) . . . . ?
C2 Zr1 C18 C19 -38.5(6) . . . . ?
C7 Zr1 C18 C19 55.7(6) . . . . ?
C3 Zr1 C18 C19 -66.0(6) . . . . ?
C8 Zr1 C18 C19 81.9(6) . . . . ?
C5 Zr1 C18 C19 -84.4(6) . . . . ?
C4 Zr1 C18 C19 -92.4(6) . . . . ?
C9 Zr1 C18 C19 109.9(6) . . . . ?
C1 Zr1 C18 C19 -45.1(7) . . . . ?
C10 Zr1 C18 C19 106.0(6) . . . . ?
C6 Zr1 C18 C19 64.4(7) . . . . ?
C26 C27 C28 C29 8.4(7) . . . . ?
C31 C27 C28 C29 -168.3(5) . . . . ?
C27 C28 C29 C23 1.0(7) . . . . ?
C27 C28 C29 C30 -178.3(5) . . . . ?
C26 C24 C23 C29 12.5(7) . . . . ?
C25 C24 C23 C29 -166.3(5) . . . . ?
C26 C24 C23 C16 -164.0(5) . . . . ?
C25 C24 C23 C16 17.2(8) . . . . ?
C28 C29 C23 C24 -11.6(7) . . . . ?
C30 C29 C23 C24 167.7(5) . . . . ?
C28 C29 C23 C16 164.9(4) . . . . ?
C30 C29 C23 C16 -15.7(7) . . . . ?
C19 C18 C17 C16 173.3(6) . . . . ?
Zr1 C18 C17 C16 -0.1(7) . . . . ?
C19 C18 C17 C41 -4.4(9) . . . . ?
Zr1 C18 C17 C41 -177.8(4) . . . . ?
C42 C41 C17 C18 101.8(7) . . . . ?
C39 C41 C17 C18 -82.7(7) . . . . ?
C42 C41 C17 C16 -76.1(6) . . . . ?
C39 C41 C17 C16 99.4(6) . . . . ?
C38 C37 C44 C42 -5.6(7) . . . 3_666 ?
C34 C37 C44 C42 172.1(4) . . . 3_666 ?
C44 C37 C38 C39 4.5(7) . . . 3_666 ?
C34 C37 C38 C39 -173.3(4) . . . 3_666 ?
C44 C37 C34 C33 -139.8(6) . . . . ?
C38 C37 C34 C33 37.8(7) . . . . ?
C44 C37 C34 C35 35.9(7) . . . . ?
C38 C37 C34 C35 -146.4(5) . . . . ?
C33 C34 C35 C36 1.9(8) . . . . ?
C37 C34 C35 C36 -174.0(5) . . . . ?
C34 C35 C36 C31 0.2(8) . . . . ?
C18 Zr1 C15 C16 0.2(4) . . . . ?
C2 Zr1 C15 C16 -89.2(5) . . . . ?
C7 Zr1 C15 C16 96.3(5) . . . . ?
C3 Zr1 C15 C16 -74.8(5) . . . . ?
C8 Zr1 C15 C16 78.3(4) . . . . ?
C5 Zr1 C15 C16 -127.1(4) . . . . ?
C4 Zr1 C15 C16 -97.7(5) . . . . ?
C9 Zr1 C15 C16 99.0(4) . . . . ?
C1 Zr1 C15 C16 -128.6(4) . . . . ?
C10 Zr1 C15 C16 130.1(5) . . . . ?
C6 Zr1 C15 C16 133.5(4) . . . . ?
C18 Zr1 C15 C14 -172.1(6) . . . . ?
C2 Zr1 C15 C14 98.5(6) . . . . ?
C7 Zr1 C15 C14 -76.0(7) . . . . ?
C3 Zr1 C15 C14 112.9(6) . . . . ?
C8 Zr1 C15 C14 -94.0(6) . . . . ?
C5 Zr1 C15 C14 60.6(6) . . . . ?
C4 Zr1 C15 C14 90.0(6) . . . . ?
C9 Zr1 C15 C14 -73.3(6) . . . . ?
C1 Zr1 C15 C14 59.1(7) . . . . ?
C10 Zr1 C15 C14 -42.1(6) . . . . ?
C6 Zr1 C15 C14 -38.8(7) . . . . ?
C14 C15 C16 C23 -5.7(9) . . . . ?
Zr1 C15 C16 C23 -179.1(4) . . . . ?
C14 C15 C16 C17 173.0(6) . . . . ?
Zr1 C15 C16 C17 -0.3(7) . . . . ?
C24 C23 C16 C15 -80.4(7) . . . . ?
C29 C23 C16 C15 103.2(7) . . . . ?
C24 C23 C16 C17 100.8(6) . . . . ?
C29 C23 C16 C17 -75.7(6) . . . . ?
C18 C17 C16 C15 0.3(9) . . . . ?
C41 C17 C16 C15 178.2(6) . . . . ?
C18 C17 C16 C23 179.2(5) . . . . ?
C41 C17 C16 C23 -2.9(7) . . . . ?
C35 C34 C33 C32 -2.5(8) . . . . ?
C37 C34 C33 C32 173.5(5) . . . . ?
C31 C32 C33 C34 1.0(9) . . . . ?
C33 C32 C31 C36 1.0(8) . . . . ?
C33 C32 C31 C27 -172.9(5) . . . . ?
C35 C36 C31 C32 -1.6(8) . . . . ?
C35 C36 C31 C27 172.2(5) . . . . ?
C28 C27 C31 C32 137.1(6) . . . . ?
C26 C27 C31 C32 -39.4(8) . . . . ?
C28 C27 C31 C36 -36.6(7) . . . . ?
C26 C27 C31 C36 147.0(5) . . . . ?
C42 C41 C39 C38 8.5(7) . . . 3_666 ?
C17 C41 C39 C38 -167.0(4) . . . 3_666 ?
C42 C41 C39 C40 -166.9(5) . . . . ?
C17 C41 C39 C40 17.5(7) . . . . ?
C28 C27 C26 C24 -7.5(8) . . . . ?
C31 C27 C26 C24 169.1(5) . . . . ?
C23 C24 C26 C27 -2.9(8) . . . . ?
C25 C24 C26 C27 176.0(5) . . . . ?
C18 Zr1 C4 C5 167.9(4) . . . . ?
C15 Zr1 C4 C5 -111.3(4) . . . . ?
C2 Zr1 C4 C5 76.2(4) . . . . ?
C7 Zr1 C4 C5 50.9(7) . . . . ?
C3 Zr1 C4 C5 113.6(6) . . . . ?
C8 Zr1 C4 C5 106.3(19) . . . . ?
C9 Zr1 C4 C5 -71.2(6) . . . . ?
C1 Zr1 C4 C5 36.5(4) . . . . ?
C10 Zr1 C4 C5 -31.1(5) . . . . ?
C6 Zr1 C4 C5 10.0(6) . . . . ?
C18 Zr1 C4 C3 54.3(4) . . . . ?
C15 Zr1 C4 C3 135.1(4) . . . . ?
C2 Zr1 C4 C3 -37.4(4) . . . . ?
C7 Zr1 C4 C3 -62.7(6) . . . . ?
C8 Zr1 C4 C3 -7(2) . . . . ?
C5 Zr1 C4 C3 -113.6(6) . . . . ?
C9 Zr1 C4 C3 175.2(4) . . . . ?
C1 Zr1 C4 C3 -77.2(4) . . . . ?
C10 Zr1 C4 C3 -144.7(4) . . . . ?
C6 Zr1 C4 C3 -103.7(5) . . . . ?
C16 C15 C14 C13 143.8(7) . . . . ?
Zr1 C15 C14 C13 -44.8(9) . . . . ?
C18 Zr1 C8 C9 119.6(4) . . . . ?
C15 Zr1 C8 C9 40.4(4) . . . . ?
C2 Zr1 C8 C9 -150.0(4) . . . . ?
C7 Zr1 C8 C9 -114.4(5) . . . . ?
C3 Zr1 C8 C9 175.8(4) . . . . ?
C5 Zr1 C8 C9 -82.1(6) . . . . ?
C4 Zr1 C8 C9 -178.0(17) . . . . ?
C1 Zr1 C8 C9 -112.5(4) . . . . ?
C10 Zr1 C8 C9 -37.2(4) . . . . ?
C6 Zr1 C8 C9 -76.8(4) . . . . ?
C18 Zr1 C8 C7 -126.0(4) . . . . ?
C15 Zr1 C8 C7 154.9(4) . . . . ?
C2 Zr1 C8 C7 -35.5(5) . . . . ?
C3 Zr1 C8 C7 -69.8(5) . . . . ?
C5 Zr1 C8 C7 32.3(6) . . . . ?
C4 Zr1 C8 C7 -63.5(19) . . . . ?
C9 Zr1 C8 C7 114.4(5) . . . . ?
C1 Zr1 C8 C7 1.9(5) . . . . ?
C10 Zr1 C8 C7 77.2(4) . . . . ?
C6 Zr1 C8 C7 37.6(4) . . . . ?
C39 C41 C42 C44 -7.5(7) . . . 3_666 ?
C17 C41 C42 C44 168.0(4) . . . 3_666 ?
C39 C41 C42 C43 170.7(5) . . . . ?
C17 C41 C42 C43 -13.7(7) . . . . ?
C7 C8 C9 C10 0.1(8) . . . . ?
Zr1 C8 C9 C10 66.6(5) . . . . ?
C7 C8 C9 Zr1 -66.5(5) . . . . ?
C18 Zr1 C9 C8 -59.7(4) . . . . ?
C15 Zr1 C9 C8 -140.1(4) . . . . ?
C2 Zr1 C9 C8 50.6(6) . . . . ?
C7 Zr1 C9 C8 37.4(4) . . . . ?
C3 Zr1 C9 C8 -23(2) . . . . ?
C5 Zr1 C9 C8 136.1(4) . . . . ?
C4 Zr1 C9 C8 179.5(4) . . . . ?
C1 Zr1 C9 C8 93.5(5) . . . . ?
C10 Zr1 C9 C8 114.7(6) . . . . ?
C6 Zr1 C9 C8 77.9(4) . . . . ?
C18 Zr1 C9 C10 -174.4(4) . . . . ?
C15 Zr1 C9 C10 105.3(4) . . . . ?
C2 Zr1 C9 C10 -64.0(6) . . . . ?
C7 Zr1 C9 C10 -77.2(4) . . . . ?
C3 Zr1 C9 C10 -137.8(18) . . . . ?
C8 Zr1 C9 C10 -114.7(6) . . . . ?
C5 Zr1 C9 C10 21.4(5) . . . . ?
C4 Zr1 C9 C10 64.8(6) . . . . ?
C1 Zr1 C9 C10 -21.2(5) . . . . ?
C6 Zr1 C9 C10 -36.7(4) . . . . ?
C3 C4 C5 C1 -0.7(8) . . . . ?
Zr1 C4 C5 C1 -67.2(5) . . . . ?
C3 C4 C5 Zr1 66.6(5) . . . . ?
C18 Zr1 C5 C1 100.0(5) . . . . ?
C15 Zr1 C5 C1 -177.6(4) . . . . ?
C2 Zr1 C5 C1 36.0(4) . . . . ?
C7 Zr1 C5 C1 -33.3(5) . . . . ?
C3 Zr1 C5 C1 77.1(5) . . . . ?
C8 Zr1 C5 C1 -52.7(6) . . . . ?
C4 Zr1 C5 C1 115.1(6) . . . . ?
C9 Zr1 C5 C1 -99.9(5) . . . . ?
C10 Zr1 C5 C1 -88.3(4) . . . . ?
C6 Zr1 C5 C1 -56.9(5) . . . . ?
C18 Zr1 C5 C4 -15.2(5) . . . . ?
C15 Zr1 C5 C4 67.3(4) . . . . ?
C2 Zr1 C5 C4 -79.2(5) . . . . ?
C7 Zr1 C5 C4 -148.5(4) . . . . ?
C3 Zr1 C5 C4 -38.0(4) . . . . ?
C8 Zr1 C5 C4 -167.8(4) . . . . ?
C9 Zr1 C5 C4 145.0(4) . . . . ?
C1 Zr1 C5 C4 -115.1(6) . . . . ?
C10 Zr1 C5 C4 156.5(4) . . . . ?
C6 Zr1 C5 C4 -172.1(4) . . . . ?
C15 C14 C13 C12 -176.8(7) . . . . ?
C11 C12 C13 C14 78.4(10) . . . . ?
C8 C9 C10 C6 0.8(8) . . . . ?
Zr1 C9 C10 C6 67.0(5) . . . . ?
C8 C9 C10 Zr1 -66.2(5) . . . . ?
C18 Zr1 C10 C6 -107.2(5) . . . . ?
C15 Zr1 C10 C6 174.5(5) . . . . ?
C2 Zr1 C10 C6 28.1(5) . . . . ?
C7 Zr1 C10 C6 -36.4(4) . . . . ?
C3 Zr1 C10 C6 55.9(7) . . . . ?
C8 Zr1 C10 C6 -77.1(5) . . . . ?
C5 Zr1 C10 C6 81.4(5) . . . . ?
C4 Zr1 C10 C6 97.5(5) . . . . ?
C9 Zr1 C10 C6 -114.4(6) . . . . ?
C1 Zr1 C10 C6 49.5(5) . . . . ?
C18 Zr1 C10 C9 7.2(5) . . . . ?
C15 Zr1 C10 C9 -71.2(4) . . . . ?
C2 Zr1 C10 C9 142.5(4) . . . . ?
C7 Zr1 C10 C9 78.0(4) . . . . ?
C3 Zr1 C10 C9 170.3(5) . . . . ?
C8 Zr1 C10 C9 37.2(4) . . . . ?
C5 Zr1 C10 C9 -164.3(4) . . . . ?
C4 Zr1 C10 C9 -148.1(4) . . . . ?
C1 Zr1 C10 C9 163.9(4) . . . . ?
C6 Zr1 C10 C9 114.4(6) . . . . ?
C9 C8 C7 C6 -1.0(8) . . . . ?
Zr1 C8 C7 C6 -67.9(5) . . . . ?
C9 C8 C7 Zr1 66.9(5) . . . . ?
C18 Zr1 C7 C6 167.6(4) . . . . ?
C15 Zr1 C7 C6 79.5(5) . . . . ?
C2 Zr1 C7 C6 -96.5(4) . . . . ?
C3 Zr1 C7 C6 -110.8(4) . . . . ?
C8 Zr1 C7 C6 113.5(6) . . . . ?
C5 Zr1 C7 C6 -48.3(5) . . . . ?
C4 Zr1 C7 C6 -76.3(6) . . . . ?
C9 Zr1 C7 C6 76.2(4) . . . . ?
C1 Zr1 C7 C6 -64.9(4) . . . . ?
C10 Zr1 C7 C6 35.6(4) . . . . ?
C18 Zr1 C7 C8 54.1(4) . . . . ?
C15 Zr1 C7 C8 -33.9(5) . . . . ?
C2 Zr1 C7 C8 150.0(4) . . . . ?
C3 Zr1 C7 C8 135.7(4) . . . . ?
C5 Zr1 C7 C8 -161.8(4) . . . . ?
C4 Zr1 C7 C8 170.2(4) . . . . ?
C9 Zr1 C7 C8 -37.3(4) . . . . ?
C1 Zr1 C7 C8 -178.4(4) . . . . ?
C10 Zr1 C7 C8 -77.9(4) . . . . ?
C6 Zr1 C7 C8 -113.5(6) . . . . ?
C21 C20 C19 C18 174.3(6) . . . . ?
C17 C18 C19 C20 148.3(7) . . . . ?
Zr1 C18 C19 C20 -40.1(10) . . . . ?
C18 Zr1 C2 C1 -169.8(5) . . . . ?
C15 Zr1 C2 C1 -86.0(5) . . . . ?
C7 Zr1 C2 C1 89.9(5) . . . . ?
C3 Zr1 C2 C1 -112.8(7) . . . . ?
C8 Zr1 C2 C1 108.2(5) . . . . ?
C5 Zr1 C2 C1 -35.7(5) . . . . ?
C4 Zr1 C2 C1 -75.6(5) . . . . ?
C9 Zr1 C2 C1 79.3(6) . . . . ?
C10 Zr1 C2 C1 43.4(6) . . . . ?
C6 Zr1 C2 C1 57.7(5) . . . . ?
C18 Zr1 C2 C3 -57.0(4) . . . . ?
C15 Zr1 C2 C3 26.8(6) . . . . ?
C7 Zr1 C2 C3 -157.3(4) . . . . ?
C8 Zr1 C2 C3 -139.1(4) . . . . ?
C5 Zr1 C2 C3 77.1(5) . . . . ?
C4 Zr1 C2 C3 37.2(4) . . . . ?
C9 Zr1 C2 C3 -167.9(4) . . . . ?
C1 Zr1 C2 C3 112.8(7) . . . . ?
C10 Zr1 C2 C3 156.1(4) . . . . ?
C6 Zr1 C2 C3 170.5(4) . . . . ?
C5 C4 C3 C2 -0.4(8) . . . . ?
Zr1 C4 C3 C2 66.6(5) . . . . ?
C5 C4 C3 Zr1 -67.0(5) . . . . ?
C1 C2 C3 C4 1.3(8) . . . . ?
Zr1 C2 C3 C4 -67.0(5) . . . . ?
C1 C2 C3 Zr1 68.3(5) . . . . ?
C18 Zr1 C3 C4 -124.3(4) . . . . ?
C15 Zr1 C3 C4 -46.1(4) . . . . ?
C2 Zr1 C3 C4 114.5(6) . . . . ?
C7 Zr1 C3 C4 141.8(4) . . . . ?
C8 Zr1 C3 C4 178.7(4) . . . . ?
C5 Zr1 C3 C4 37.3(4) . . . . ?
C9 Zr1 C3 C4 -161.6(17) . . . . ?
C1 Zr1 C3 C4 77.0(4) . . . . ?
C10 Zr1 C3 C4 69.0(7) . . . . ?
C6 Zr1 C3 C4 102.5(5) . . . . ?
C18 Zr1 C3 C2 121.2(4) . . . . ?
C15 Zr1 C3 C2 -160.6(4) . . . . ?
C7 Zr1 C3 C2 27.3(5) . . . . ?
C8 Zr1 C3 C2 64.2(5) . . . . ?
C5 Zr1 C3 C2 -77.3(5) . . . . ?
C4 Zr1 C3 C2 -114.5(6) . . . . ?
C9 Zr1 C3 C2 83.9(19) . . . . ?
C1 Zr1 C3 C2 -37.5(4) . . . . ?
C10 Zr1 C3 C2 -45.5(8) . . . . ?
C6 Zr1 C3 C2 -12.0(6) . . . . ?
C19 C20 C21 C22 -76.2(9) . . . . ?
C9 C10 C6 C7 -1.5(9) . . . . ?
Zr1 C10 C6 C7 65.0(5) . . . . ?
C9 C10 C6 Zr1 -66.5(5) . . . . ?
C8 C7 C6 C10 1.6(9) . . . . ?
Zr1 C7 C6 C10 -65.8(5) . . . . ?
C8 C7 C6 Zr1 67.3(5) . . . . ?
C18 Zr1 C6 C10 100.4(5) . . . . ?
C15 Zr1 C6 C10 -6.4(5) . . . . ?
C2 Zr1 C6 C10 -157.1(4) . . . . ?
C7 Zr1 C6 C10 116.7(6) . . . . ?
C3 Zr1 C6 C10 -150.6(4) . . . . ?
C8 Zr1 C6 C10 78.7(5) . . . . ?
C5 Zr1 C6 C10 -104.0(5) . . . . ?
C4 Zr1 C6 C10 -109.3(5) . . . . ?
C9 Zr1 C6 C10 37.8(4) . . . . ?
C1 Zr1 C6 C10 -130.4(5) . . . . ?
C18 Zr1 C6 C7 -16.3(5) . . . . ?
C15 Zr1 C6 C7 -123.0(4) . . . . ?
C2 Zr1 C6 C7 86.2(4) . . . . ?
C3 Zr1 C6 C7 92.7(5) . . . . ?
C8 Zr1 C6 C7 -38.0(4) . . . . ?
C5 Zr1 C6 C7 139.3(4) . . . . ?
C4 Zr1 C6 C7 134.0(4) . . . . ?
C9 Zr1 C6 C7 -78.9(4) . . . . ?
C1 Zr1 C6 C7 113.0(4) . . . . ?
C10 Zr1 C6 C7 -116.7(6) . . . . ?
C4 C5 C1 C2 1.5(9) . . . . ?
Zr1 C5 C1 C2 -65.5(5) . . . . ?
C4 C5 C1 Zr1 67.0(5) . . . . ?
C3 C2 C1 C5 -1.7(9) . . . . ?
Zr1 C2 C1 C5 65.9(5) . . . . ?
C3 C2 C1 Zr1 -67.5(5) . . . . ?
C18 Zr1 C1 C5 -104.2(5) . . . . ?
C15 Zr1 C1 C5 2.9(5) . . . . ?
C2 Zr1 C1 C5 -116.7(7) . . . . ?
C7 Zr1 C1 C5 151.5(5) . . . . ?
C3 Zr1 C1 C5 -78.1(5) . . . . ?
C8 Zr1 C1 C5 150.4(4) . . . . ?
C4 Zr1 C1 C5 -36.9(4) . . . . ?
C9 Zr1 C1 C5 109.5(5) . . . . ?
C10 Zr1 C1 C5 98.2(5) . . . . ?
C6 Zr1 C1 C5 122.1(5) . . . . ?
C18 Zr1 C1 C2 12.6(6) . . . . ?
C15 Zr1 C1 C2 119.7(5) . . . . ?
C7 Zr1 C1 C2 -91.8(5) . . . . ?
C3 Zr1 C1 C2 38.7(5) . . . . ?
C8 Zr1 C1 C2 -92.8(5) . . . . ?
C5 Zr1 C1 C2 116.7(7) . . . . ?
C4 Zr1 C1 C2 79.8(5) . . . . ?
C9 Zr1 C1 C2 -133.7(5) . . . . ?
C10 Zr1 C1 C2 -145.1(5) . . . . ?
C6 Zr1 C1 C2 -121.2(5) . . . . ?
