#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:48:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179491 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/88/4338801.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_4338801
loop_
_publ_author_name
'Oishi, Masataka'
'Oshima, Masato'
'Suzuki, Hiroharu'
_publ_section_title
;
 A study on zr-ir multiple bonding active for C-h bond cleavage.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6634
_journal_page_last               6654
_journal_paper_doi               10.1021/ic500258g
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C43 H63 Cl5 Ir2 Si Zr'
_chemical_formula_weight         1260.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.2725(5)
_cell_length_b                   18.0881(5)
_cell_length_c                   13.6614(3)
_cell_measurement_reflns_used    44528
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.09
_cell_volume                     4762.4(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku Rotating Anode Ultrax18'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42663
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    6.123
_exptl_absorpt_correction_T_max  0.5289
_exptl_absorpt_correction_T_min  0.3945
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.732
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0218P)²+9.1026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0582
_refine_ls_wR_factor_ref         0.0617
_reflns_number_gt                4587
_reflns_number_total             5630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500258g_si_002.cif
_cod_data_source_block           34
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4338782--4338806.cif.

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      Pnma
_cod_database_code               4338801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir1 Ir 0.343801(8) 0.682098(7) 0.844123(10) 0.03175(5) Uani 1 1 d .
Zr1 Zr 0.14793(3) 0.7500 0.46401(4) 0.03387(12) Uani 1 2 d S
Si1 Si 0.30257(9) 0.7500 0.28639(14) 0.0569(5) Uani 1 2 d S
Cl1 Cl 0.02843(8) 0.7500 0.52522(12) 0.0529(4) Uani 1 2 d S
Cl2 Cl 0.26452(9) 0.7500 0.53748(13) 0.0608(4) Uani 1 2 d S
Cl3 Cl 0.14632(7) 0.88109(6) 0.51676(9) 0.0588(3) Uani 1 1 d .
Cl4 Cl 0.31739(11) 0.7500 0.13482(14) 0.0796(6) Uani 1 2 d S
C1 C 0.2073(3) 0.7500 0.3022(4) 0.0341(11) Uani 1 2 d S
C2 C 0.1627(3) 0.8128(2) 0.2999(3) 0.0487(11) Uani 1 1 d .
C3 C 0.0944(2) 0.7893(3) 0.3035(3) 0.0700(17) Uani 1 1 d .
C4 C 0.1839(4) 0.8919(3) 0.2868(5) 0.107(3) Uani 1 1 d .
H4A H 0.2231 0.9030 0.3299 0.129 Uiso 1 1 calc R
H4B H 0.1448 0.9242 0.3033 0.129 Uiso 1 1 calc R
H4C H 0.1975 0.9002 0.2186 0.129 Uiso 1 1 calc R
C5 C 0.0306(4) 0.8381(6) 0.3017(5) 0.159(5) Uani 1 1 d .
H5A H -0.0083 0.8121 0.3324 0.191 Uiso 1 1 calc R
H5B H 0.0188 0.8500 0.2337 0.191 Uiso 1 1 calc R
H5C H 0.0401 0.8839 0.3377 0.191 Uiso 1 1 calc R
C6 C 0.3473(3) 0.8343(5) 0.3304(5) 0.114(3) Uani 1 1 d .
H6A H 0.3969 0.8241 0.3379 0.136 Uiso 1 1 calc R
H6B H 0.3278 0.8491 0.3937 0.136 Uiso 1 1 calc R
H6C H 0.3407 0.8743 0.2829 0.136 Uiso 1 1 calc R
C7 C 0.3774(2) 0.58172(19) 0.9192(3) 0.0376(9) Uani 1 1 d .
C8 C 0.3031(2) 0.5804(2) 0.9090(3) 0.0391(9) Uani 1 1 d .
C9 C 0.2869(2) 0.5818(2) 0.8067(3) 0.0402(9) Uani 1 1 d .
C10 C 0.3514(2) 0.58367(19) 0.7539(3) 0.0381(9) Uani 1 1 d .
C11 C 0.4073(2) 0.58299(19) 0.8235(3) 0.0373(9) Uani 1 1 d .
C12 C 0.4167(2) 0.5778(2) 1.0142(3) 0.0496(11) Uani 1 1 d .
H12A H 0.4621 0.6014 1.0063 0.074 Uiso 1 1 calc R
H12B H 0.4230 0.5259 1.0329 0.074 Uiso 1 1 calc R
H12C H 0.3904 0.6035 1.0653 0.064(15) Uiso 1 1 calc R
C13 C 0.2523(3) 0.5744(3) 0.9913(4) 0.0561(13) Uani 1 1 d .
H13A H 0.209(3) 0.595(3) 0.975(4) 0.084 Uiso 1 1 d .
H13B H 0.270(3) 0.597(3) 1.047(4) 0.084 Uiso 1 1 d .
H13C H 0.247(3) 0.528(3) 1.004(4) 0.084 Uiso 1 1 d .
C14 C 0.2159(2) 0.5779(2) 0.7627(4) 0.0531(12) Uani 1 1 d .
H14A H 0.2152 0.6058 0.7012 0.066(15) Uiso 1 1 calc R
H14B H 0.1821 0.5991 0.8083 0.073(17) Uiso 1 1 calc R
H14C H 0.2039 0.5262 0.7497 0.109 Uiso 1 1 calc R
C15 C 0.3590(3) 0.5818(2) 0.6445(3) 0.0492(11) Uani 1 1 d .
H15A H 0.3182 0.6047 0.6142 0.063(14) Uiso 1 1 calc R
H15B H 0.3629 0.5304 0.6226 0.060(14) Uiso 1 1 calc R
H15C H 0.4008 0.6091 0.6254 0.064(15) Uiso 1 1 calc R
C16 C 0.4832(2) 0.5814(2) 0.8012(3) 0.0494(11) Uani 1 1 d .
H16A H 0.5084 0.6095 0.8512 0.053(13) Uiso 1 1 calc R
H16B H 0.4914 0.6035 0.7368 0.080 Uiso 1 1 calc R
H16C H 0.4995 0.5301 0.8011 0.060(14) Uiso 1 1 calc R
C17 C 0.5597(8) 0.7500 0.6781(7) 0.095(3) Uani 1 2 d S
H17 H 0.5530 0.7500 0.7470 0.143 Uiso 1 2 calc SR
C18 C 0.6237(6) 0.7500 0.6415(8) 0.083(3) Uani 1 2 d S
H18 H 0.6620 0.7500 0.6852 0.124 Uiso 1 2 calc SR
C19 C 0.6358(5) 0.7500 0.5454(9) 0.081(3) Uani 1 2 d S
H19 H 0.6821 0.7500 0.5217 0.121 Uiso 1 2 calc SR
C20 C 0.5824(8) 0.7500 0.4817(7) 0.095(3) Uani 1 2 d S
H20 H 0.5908 0.7500 0.4132 0.143 Uiso 1 2 calc SR
C21 C 0.5144(6) 0.7500 0.5176(10) 0.097(4) Uani 1 2 d S
H21 H 0.4759 0.7500 0.4743 0.146 Uiso 1 2 calc SR
C22 C 0.5047(5) 0.7500 0.6184(9) 0.083(3) Uani 1 2 d S
H22 H 0.4591 0.7500 0.6449 0.124 Uiso 1 2 calc SR
C23 C 0.5463(3) 0.4913(3) 0.5763(4) 0.0647(14) Uani 1 1 d .
H23 H 0.5780 0.4849 0.6289 0.097 Uiso 1 1 calc R
C24 C 0.5427(3) 0.5577(3) 0.5277(4) 0.0598(12) Uani 1 1 d .
H24 H 0.5719 0.5976 0.5463 0.070(16) Uiso 1 1 calc R
C25 C 0.4963(3) 0.5659(3) 0.4519(4) 0.0664(14) Uani 1 1 d .
H25 H 0.4936 0.6118 0.4185 0.069(15) Uiso 1 1 calc R
H1 H 0.3093 0.7500 0.7782 0.104 Uiso 1 2 d SR
H2 H 0.3103 0.7500 0.9163 0.104 Uiso 1 2 d SR
H3 H 0.3850 0.7500 0.8344 0.104 Uiso 1 2 d SR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C10 Ir1 C9 38.62(15) . .
C10 Ir1 C7 64.18(15) . .
C9 Ir1 C7 64.38(14) . .
C10 Ir1 C8 64.18(15) . .
C9 Ir1 C8 38.28(15) . .
C7 Ir1 C8 38.43(15) . .
C10 Ir1 C11 38.48(14) . .
C9 Ir1 C11 64.52(15) . .
C7 Ir1 C11 38.12(14) . .
C8 Ir1 C11 64.11(15) . .
C10 Ir1 Ir1 145.12(10) . 7_575
C9 Ir1 Ir1 146.29(11) . 7_575
C7 Ir1 Ir1 146.26(10) . 7_575
C8 Ir1 Ir1 147.25(11) . 7_575
C11 Ir1 Ir1 145.00(10) . 7_575
Cl1 Zr1 Cl2 135.98(6) . .
Cl1 Zr1 Cl3 83.63(4) . .
Cl2 Zr1 Cl3 83.85(3) . .
Cl1 Zr1 Cl3 83.63(4) . 7_575
Cl2 Zr1 Cl3 83.85(3) . 7_575
Cl3 Zr1 Cl3 146.17(6) . 7_575
Cl1 Zr1 C1 137.30(13) . .
Cl2 Zr1 C1 86.73(13) . .
Cl3 Zr1 C1 105.31(4) . .
Cl3 Zr1 C1 105.31(4) 7_575 .
Cl1 Zr1 C3 84.95(11) . 7_575
Cl2 Zr1 C3 136.66(12) . 7_575
Cl3 Zr1 C3 121.10(15) . 7_575
Cl3 Zr1 C3 88.74(14) 7_575 7_575
C1 Zr1 C3 54.31(16) . 7_575
Cl1 Zr1 C3 84.95(11) . .
Cl2 Zr1 C3 136.66(12) . .
Cl3 Zr1 C3 88.74(14) . .
Cl3 Zr1 C3 121.10(15) 7_575 .
C1 Zr1 C3 54.31(16) . .
C3 Zr1 C3 32.7(3) 7_575 .
Cl1 Zr1 C2 114.11(11) . 7_575
Cl2 Zr1 C2 104.99(12) . 7_575
Cl3 Zr1 C2 133.52(10) . 7_575
Cl3 Zr1 C2 80.19(10) 7_575 7_575
C1 Zr1 C2 32.94(12) . 7_575
C3 Zr1 C2 31.81(15) 7_575 7_575
C3 Zr1 C2 53.34(16) . 7_575
Cl1 Zr1 C2 114.11(11) . .
Cl2 Zr1 C2 104.99(12) . .
Cl3 Zr1 C2 80.19(10) . .
Cl3 Zr1 C2 133.52(10) 7_575 .
C1 Zr1 C2 32.94(12) . .
C3 Zr1 C2 53.34(16) 7_575 .
C3 Zr1 C2 31.81(15) . .
C2 Zr1 C2 53.3(2) 7_575 .
C1 Si1 C6 115.1(3) . 7_575
C1 Si1 C6 115.1(3) . .
C6 Si1 C6 110.9(5) 7_575 .
C1 Si1 Cl4 104.5(2) . .
C6 Si1 Cl4 105.0(2) 7_575 .
C6 Si1 Cl4 105.0(2) . .
C2 C1 C2 105.8(5) . 7_575
C2 C1 Si1 126.6(3) . .
C2 C1 Si1 126.6(3) 7_575 .
C2 C1 Zr1 75.1(3) . .
C2 C1 Zr1 75.1(3) 7_575 .
Si1 C1 Zr1 124.0(3) . .
C3 C2 C1 109.2(4) . .
C3 C2 C4 123.7(5) . .
C1 C2 C4 126.9(5) . .
C3 C2 Zr1 73.9(2) . .
C1 C2 Zr1 72.0(3) . .
C4 C2 Zr1 124.4(4) . .
C2 C3 C3 107.8(3) . 7_575
C2 C3 C5 126.4(6) . .
C3 C3 C5 125.7(5) 7_575 .
C2 C3 Zr1 74.2(2) . .
C3 C3 Zr1 73.65(14) 7_575 .
C5 C3 Zr1 120.7(3) . .
C11 C7 C8 108.2(3) . .
C11 C7 C12 126.0(4) . .
C8 C7 C12 125.6(4) . .
C11 C7 Ir1 71.1(2) . .
C8 C7 Ir1 70.9(2) . .
C12 C7 Ir1 126.4(3) . .
C9 C8 C7 108.2(4) . .
C9 C8 C13 126.2(4) . .
C7 C8 C13 125.6(4) . .
C9 C8 Ir1 70.6(2) . .
C7 C8 Ir1 70.6(2) . .
C13 C8 Ir1 126.9(3) . .
C8 C9 C10 107.5(4) . .
C8 C9 C14 126.3(4) . .
C10 C9 C14 126.1(4) . .
C8 C9 Ir1 71.1(2) . .
C10 C9 Ir1 70.3(2) . .
C14 C9 Ir1 126.4(3) . .
C11 C10 C9 108.4(3) . .
C11 C10 C15 125.8(4) . .
C9 C10 C15 125.6(4) . .
C11 C10 Ir1 71.4(2) . .
C9 C10 Ir1 71.1(2) . .
C15 C10 Ir1 126.2(3) . .
C7 C11 C10 107.7(4) . .
C7 C11 C16 125.5(4) . .
C10 C11 C16 126.8(4) . .
C7 C11 Ir1 70.7(2) . .
C10 C11 Ir1 70.1(2) . .
C16 C11 Ir1 126.1(3) . .
C18 C17 C22 120.4(10) . .
C17 C18 C19 122.1(10) . .
C18 C19 C20 120.2(10) . .
C19 C20 C21 119.2(9) . .
C22 C21 C20 118.3(9) . .
C17 C22 C21 119.8(9) . .
C24 C23 C25 119.4(5) . 5_666
C23 C24 C25 119.3(5) . .
C23 C25 C24 121.2(5) 5_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C10 2.170(4) .
Ir1 C9 2.181(4) .
Ir1 C7 2.183(4) .
Ir1 C8 2.188(4) .
Ir1 C11 2.189(4) .
Ir1 Ir1 2.4564(3) 7_575
Zr1 Cl1 2.4501(17) .
Zr1 Cl2 2.4610(17) .
Zr1 Cl3 2.4785(11) .
Zr1 Cl3 2.4785(11) 7_575
Zr1 C1 2.489(5) .
Zr1 C3 2.525(4) 7_575
Zr1 C3 2.525(4) .
Zr1 C2 2.529(4) 7_575
Zr1 C2 2.529(4) .
Si1 C1 1.850(6) .
Si1 C6 1.852(6) 7_575
Si1 C6 1.852(6) .
Si1 Cl4 2.090(3) .
C1 C2 1.423(5) .
C1 C2 1.423(5) 7_575
C2 C3 1.385(7) .
C2 C4 1.499(7) .
C3 C3 1.422(12) 7_575
C3 C5 1.513(7) .
C7 C11 1.428(5) .
C7 C8 1.439(6) .
C7 C12 1.504(5) .
C8 C9 1.433(6) .
C8 C13 1.495(6) .
C9 C10 1.439(6) .
C9 C14 1.496(6) .
C10 C11 1.436(5) .
C10 C15 1.502(5) .
C11 C16 1.495(6) .
C17 C18 1.332(14) .
C17 C22 1.337(14) .
C18 C19 1.334(13) .
C19 C20 1.347(13) .
C20 C21 1.399(14) .
C21 C22 1.390(14) .
C23 C24 1.375(7) .
C23 C25 1.375(7) 5_666
C24 C25 1.376(7) .
C25 C23 1.375(7) 5_666
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_4
C6 Si1 C1 C2 162.0(5) 7_575 .
C6 Si1 C1 C2 31.1(6) . .
Cl4 Si1 C1 C2 -83.4(5) . .
C6 Si1 C1 C2 -31.1(6) 7_575 7_575
C6 Si1 C1 C2 -162.0(5) . 7_575
Cl4 Si1 C1 C2 83.4(5) . 7_575
C6 Si1 C1 Zr1 65.4(3) 7_575 .
C6 Si1 C1 Zr1 -65.4(3) . .
Cl4 Si1 C1 Zr1 180.0 . .
Cl1 Zr1 C1 C2 55.6(3) . .
Cl2 Zr1 C1 C2 -124.4(3) . .
Cl3 Zr1 C1 C2 -41.7(3) . .
Cl3 Zr1 C1 C2 152.9(2) 7_575 .
C3 Zr1 C1 C2 75.9(3) 7_575 .
C3 Zr1 C1 C2 35.4(3) . .
C2 Zr1 C1 C2 111.3(5) 7_575 .
Cl1 Zr1 C1 C2 -55.6(3) . 7_575
Cl2 Zr1 C1 C2 124.4(3) . 7_575
Cl3 Zr1 C1 C2 -152.9(2) . 7_575
Cl3 Zr1 C1 C2 41.7(3) 7_575 7_575
C3 Zr1 C1 C2 -35.4(3) 7_575 7_575
C3 Zr1 C1 C2 -75.9(3) . 7_575
C2 Zr1 C1 C2 -111.3(5) . 7_575
Cl1 Zr1 C1 Si1 180.0 . .
Cl2 Zr1 C1 Si1 0.0 . .
Cl3 Zr1 C1 Si1 82.71(5) . .
Cl3 Zr1 C1 Si1 -82.71(5) 7_575 .
C3 Zr1 C1 Si1 -159.72(18) 7_575 .
C3 Zr1 C1 Si1 159.72(18) . .
C2 Zr1 C1 Si1 -124.4(3) 7_575 .
C2 Zr1 C1 Si1 124.4(3) . .
C2 C1 C2 C3 4.2(6) 7_575 .
Si1 C1 C2 C3 173.3(4) . .
Zr1 C1 C2 C3 -65.1(3) . .
C2 C1 C2 C4 -170.7(4) 7_575 .
Si1 C1 C2 C4 -1.6(8) . .
Zr1 C1 C2 C4 120.0(5) . .
C2 C1 C2 Zr1 69.4(4) 7_575 .
Si1 C1 C2 Zr1 -121.6(4) . .
Cl1 Zr1 C2 C3 -25.2(3) . .
Cl2 Zr1 C2 C3 175.5(3) . .
Cl3 Zr1 C2 C3 -103.7(3) . .
Cl3 Zr1 C2 C3 79.7(3) 7_575 .
C1 Zr1 C2 C3 116.9(4) . .
C3 Zr1 C2 C3 37.8(4) 7_575 .
C2 Zr1 C2 C3 77.7(3) 7_575 .
Cl1 Zr1 C2 C1 -142.2(2) . .
Cl2 Zr1 C2 C1 58.5(3) . .
Cl3 Zr1 C2 C1 139.4(3) . .
Cl3 Zr1 C2 C1 -37.3(3) 7_575 .
C3 Zr1 C2 C1 -79.1(3) 7_575 .
C3 Zr1 C2 C1 -116.9(4) . .
C2 Zr1 C2 C1 -39.2(3) 7_575 .
Cl1 Zr1 C2 C4 95.0(5) . .
Cl2 Zr1 C2 C4 -64.3(5) . .
Cl3 Zr1 C2 C4 16.6(4) . .
Cl3 Zr1 C2 C4 -160.1(4) 7_575 .
C1 Zr1 C2 C4 -122.8(6) . .
C3 Zr1 C2 C4 158.0(5) 7_575 .
C3 Zr1 C2 C4 120.2(6) . .
C2 Zr1 C2 C4 -162.0(4) 7_575 .
C1 C2 C3 C3 -2.7(4) . 7_575
C4 C2 C3 C3 172.4(4) . 7_575
Zr1 C2 C3 C3 -66.54(11) . 7_575
C1 C2 C3 C5 -179.3(5) . .
C4 C2 C3 C5 -4.2(8) . .
Zr1 C2 C3 C5 116.8(5) . .
C1 C2 C3 Zr1 63.9(3) . .
C4 C2 C3 Zr1 -121.0(5) . .
Cl1 Zr1 C3 C2 157.0(3) . .
Cl2 Zr1 C3 C2 -6.4(4) . .
Cl3 Zr1 C3 C2 73.3(3) . .
Cl3 Zr1 C3 C2 -123.6(3) 7_575 .
C1 Zr1 C3 C2 -36.7(2) . .
C3 Zr1 C3 C2 -114.5(3) 7_575 .
C2 Zr1 C3 C2 -77.8(3) 7_575 .
Cl1 Zr1 C3 C3 -88.5(2) . 7_575
Cl2 Zr1 C3 C3 108.11(15) . 7_575
Cl3 Zr1 C3 C3 -172.23(5) . 7_575
Cl3 Zr1 C3 C3 -9.1(4) 7_575 7_575
C1 Zr1 C3 C3 77.84(13) . 7_575
C2 Zr1 C3 C3 36.73(16) 7_575 7_575
C2 Zr1 C3 C3 114.5(3) . 7_575
Cl1 Zr1 C3 C5 33.7(6) . .
Cl2 Zr1 C3 C5 -129.7(6) . .
Cl3 Zr1 C3 C5 -50.0(6) . .
Cl3 Zr1 C3 C5 113.1(6) 7_575 .
C1 Zr1 C3 C5 -159.9(7) . .
C3 Zr1 C3 C5 122.2(6) 7_575 .
C2 Zr1 C3 C5 158.9(7) 7_575 .
C2 Zr1 C3 C5 -123.3(8) . .
C10 Ir1 C7 C11 37.6(2) . .
C9 Ir1 C7 C11 80.7(2) . .
C8 Ir1 C7 C11 117.9(3) . .
Ir1 Ir1 C7 C11 -118.8(2) 7_575 .
C10 Ir1 C7 C8 -80.3(2) . .
C9 Ir1 C7 C8 -37.2(2) . .
C11 Ir1 C7 C8 -117.9(3) . .
Ir1 Ir1 C7 C8 123.3(2) 7_575 .
C10 Ir1 C7 C12 159.0(4) . .
C9 Ir1 C7 C12 -157.9(4) . .
C8 Ir1 C7 C12 -120.7(5) . .
C11 Ir1 C7 C12 121.4(5) . .
Ir1 Ir1 C7 C12 2.6(5) 7_575 .
C11 C7 C8 C9 -0.8(4) . .
C12 C7 C8 C9 -177.4(3) . .
Ir1 C7 C8 C9 60.9(3) . .
C11 C7 C8 C13 176.2(4) . .
C12 C7 C8 C13 -0.4(6) . .
Ir1 C7 C8 C13 -122.1(4) . .
C11 C7 C8 Ir1 -61.7(3) . .
C12 C7 C8 Ir1 121.7(4) . .
C10 Ir1 C8 C9 -38.0(2) . .
C7 Ir1 C8 C9 -118.3(3) . .
C11 Ir1 C8 C9 -81.0(3) . .
Ir1 Ir1 C8 C9 120.8(2) 7_575 .
C10 Ir1 C8 C7 80.3(3) . .
C9 Ir1 C8 C7 118.3(3) . .
C11 Ir1 C8 C7 37.3(2) . .
Ir1 Ir1 C8 C7 -120.9(2) 7_575 .
C10 Ir1 C8 C13 -159.3(4) . .
C9 Ir1 C8 C13 -121.2(5) . .
C7 Ir1 C8 C13 120.5(5) . .
C11 Ir1 C8 C13 157.8(4) . .
Ir1 Ir1 C8 C13 -0.4(5) 7_575 .
C7 C8 C9 C10 0.3(4) . .
C13 C8 C9 C10 -176.7(4) . .
Ir1 C8 C9 C10 61.2(2) . .
C7 C8 C9 C14 177.2(4) . .
C13 C8 C9 C14 0.3(6) . .
Ir1 C8 C9 C14 -121.8(4) . .
C7 C8 C9 Ir1 -61.0(3) . .
C13 C8 C9 Ir1 122.1(4) . .
C10 Ir1 C9 C8 117.4(3) . .
C7 Ir1 C9 C8 37.4(2) . .
C11 Ir1 C9 C8 79.8(3) . .
Ir1 Ir1 C9 C8 -123.2(2) 7_575 .
C7 Ir1 C9 C10 -80.0(2) . .
C8 Ir1 C9 C10 -117.4(3) . .
C11 Ir1 C9 C10 -37.6(2) . .
Ir1 Ir1 C9 C10 119.5(2) 7_575 .
C10 Ir1 C9 C14 -121.0(5) . .
C7 Ir1 C9 C14 159.1(4) . .
C8 Ir1 C9 C14 121.7(5) . .
C11 Ir1 C9 C14 -158.5(4) . .
Ir1 Ir1 C9 C14 -1.5(5) 7_575 .
C8 C9 C10 C11 0.3(4) . .
C14 C9 C10 C11 -176.6(4) . .
Ir1 C9 C10 C11 62.1(2) . .
C8 C9 C10 C15 176.8(4) . .
C14 C9 C10 C15 -0.2(6) . .
Ir1 C9 C10 C15 -121.5(4) . .
C8 C9 C10 Ir1 -61.8(3) . .
C14 C9 C10 Ir1 121.3(4) . .
C9 Ir1 C10 C11 -117.8(3) . .
C7 Ir1 C10 C11 -37.3(2) . .
C8 Ir1 C10 C11 -80.2(2) . .
Ir1 Ir1 C10 C11 119.8(2) 7_575 .
C7 Ir1 C10 C9 80.6(2) . .
C8 Ir1 C10 C9 37.7(2) . .
C11 Ir1 C10 C9 117.8(3) . .
Ir1 Ir1 C10 C9 -122.3(2) 7_575 .
C9 Ir1 C10 C15 120.8(5) . .
C7 Ir1 C10 C15 -158.6(4) . .
C8 Ir1 C10 C15 158.5(4) . .
C11 Ir1 C10 C15 -121.3(5) . .
Ir1 Ir1 C10 C15 -1.5(5) 7_575 .
C8 C7 C11 C10 0.9(4) . .
C12 C7 C11 C10 177.6(3) . .
Ir1 C7 C11 C10 -60.6(2) . .
C8 C7 C11 C16 -177.3(4) . .
C12 C7 C11 C16 -0.7(6) . .
Ir1 C7 C11 C16 121.2(4) . .
C8 C7 C11 Ir1 61.6(3) . .
C12 C7 C11 Ir1 -121.8(4) . .
C9 C10 C11 C7 -0.8(4) . .
C15 C10 C11 C7 -177.2(3) . .
Ir1 C10 C11 C7 61.1(2) . .
C9 C10 C11 C16 177.4(4) . .
C15 C10 C11 C16 1.0(6) . .
Ir1 C10 C11 C16 -120.8(4) . .
C9 C10 C11 Ir1 -61.8(2) . .
C15 C10 C11 Ir1 121.7(4) . .
C10 Ir1 C11 C7 -118.0(3) . .
C9 Ir1 C11 C7 -80.3(2) . .
C8 Ir1 C11 C7 -37.6(2) . .
Ir1 Ir1 C11 C7 121.9(2) 7_575 .
C9 Ir1 C11 C10 37.7(2) . .
C7 Ir1 C11 C10 118.0(3) . .
C8 Ir1 C11 C10 80.4(2) . .
Ir1 Ir1 C11 C10 -120.1(2) 7_575 .
C10 Ir1 C11 C16 121.6(5) . .
C9 Ir1 C11 C16 159.3(4) . .
C7 Ir1 C11 C16 -120.4(5) . .
C8 Ir1 C11 C16 -158.0(4) . .
Ir1 Ir1 C11 C16 1.5(5) 7_575 .
C22 C17 C18 C19 0.000(2) . .
C17 C18 C19 C20 0.000(2) . .
C18 C19 C20 C21 0.000(2) . .
C19 C20 C21 C22 0.000(2) . .
C18 C17 C22 C21 0.000(2) . .
C20 C21 C22 C17 0.000(2) . .
C25 C23 C24 C25 0.2(9) 5_666 .
C23 C24 C25 C23 -0.2(9) . 5_666
