#------------------------------------------------------------------------------
#$Date: 2023-05-20 01:54:43 +0300 (Sat, 20 May 2023) $
#$Revision: 283898 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/31/7713104.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_7713104
loop_
_publ_author_name
'Theodosopoulou, Dimitra'
'De La Pena, Miguel Alonso'
'Abou-Derhamine, Sary'
'Douair, Iskander'
'Roisnel, Thierry'
'Cordier, Marie'
'Piola, Lorenzo'
'Fernandez, Alvaro'
'Welle, Alexandre'
'Maron, Laurent'
'Carpentier, Jean-Francois'
'Kirillov, Evgueni'
_publ_section_title
;
 C1-Symmetric {Cyclopentadienyl/Indenyl}-Metallocene Catalysts: Synthesis,
 Structure, Isospecific Polymerization of Propylene and Stereocontrol
 Mechanism
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01306E
_journal_year                    2023
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H60 Cl2 O2 Si Zr'
_chemical_formula_sum            'C42 H60 Cl2 O2 Si Zr'
_chemical_formula_weight         787.11
_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
;
2023-03-13 deposited with the CCDC.	2023-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                97.692(3)
_cell_angle_beta                 97.894(3)
_cell_angle_gamma                104.493(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2245(8)
_cell_length_b                   9.6841(8)
_cell_length_c                   24.836(2)
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5789
_cell_measurement_theta_min      2.3190
_cell_measurement_wavelength     0.710730
_cell_volume                     2094.7(3)
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0899711
_diffrn_orient_matrix_UB_12      0.0577522
_diffrn_orient_matrix_UB_13      -0.0132063
_diffrn_orient_matrix_UB_21      -0.0600820
_diffrn_orient_matrix_UB_22      -0.0223387
_diffrn_orient_matrix_UB_23      -0.0383232
_diffrn_orient_matrix_UB_31      -0.0354952
_diffrn_orient_matrix_UB_32      0.0888447
_diffrn_orient_matrix_UB_33      0.0077904
_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  0.0556
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35561
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.519
_diffrn_reflns_theta_min         2.219
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.877
_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    1.248
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.247
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         9442
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0939P)²+11.1024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                8450
_reflns_number_total             9442
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt01306e2.cif
_cod_data_source_block           3f_Zr_DT462
_cod_database_code               7713104
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
Zr2 Zr 0.53782(5) 0.29632(6) 0.14174(2) 0.02483(14) Uani 1 1 d . . . . .
Cl1 Cl 0.38197(18) 0.44775(19) 0.10801(7) 0.0446(4) Uani 1 1 d . . . . .
Cl2 Cl 0.38633(19) 0.18756(19) 0.20510(6) 0.0469(4) Uani 1 1 d . . . . .
Si1 Si 0.85917(16) 0.27625(17) 0.10119(6) 0.0300(3) Uani 1 1 d . . . . .
C1 C 0.5429(7) 0.2114(7) 0.0414(2) 0.0343(12) Uani 1 1 d . . . . .
C2 C 0.3966(7) 0.1323(7) 0.0470(3) 0.0393(14) Uani 1 1 d . . . . .
C3 C 0.4119(7) 0.0370(7) 0.0841(3) 0.0396(14) Uani 1 1 d . . . . .
C4 C 0.5704(6) 0.0576(6) 0.1030(2) 0.0327(11) Uani 1 1 d . . . . .
C5 C 0.6552(6) 0.1660(6) 0.0758(2) 0.0306(11) Uani 1 1 d . . . . .
C6 C 0.5680(8) 0.3139(9) 0.0013(3) 0.0474(16) Uani 1 1 d . . . . .
H6A H 0.525283 0.262156 -0.035546 0.071 Uiso 1 1 calc R U . . .
H6B H 0.675137 0.356143 0.003870 0.071 Uiso 1 1 calc R U . . .
H6C H 0.519529 0.389085 0.009738 0.071 Uiso 1 1 calc R U . . .
C7 C 0.2505(8) 0.1386(10) 0.0132(3) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.238711 0.234565 0.020915 0.088 Uiso 1 1 calc R U . . .
H7B H 0.166224 0.070694 0.022367 0.088 Uiso 1 1 calc R U . . .
H7C H 0.253437 0.114406 -0.025365 0.088 Uiso 1 1 calc R U . . .
C8 C 0.2844(8) -0.0753(8) 0.0984(4) 0.057(2) Uani 1 1 d . . . . .
H8A H 0.218829 -0.028240 0.116010 0.086 Uiso 1 1 calc R U . . .
H8B H 0.325940 -0.129749 0.123022 0.086 Uiso 1 1 calc R U . . .
H8C H 0.227045 -0.139546 0.065298 0.086 Uiso 1 1 calc R U . . .
C9 C 0.6281(8) -0.0352(7) 0.1402(3) 0.0463(15) Uani 1 1 d . . . . .
H9A H 0.589960 -0.135237 0.123055 0.069 Uiso 1 1 calc R U . . .
H9B H 0.593754 -0.021465 0.174827 0.069 Uiso 1 1 calc R U . . .
H9C H 0.737318 -0.008011 0.146549 0.069 Uiso 1 1 calc R U . . .
C10 C 0.9897(7) 0.1665(8) 0.1224(3) 0.0460(15) Uani 1 1 d . . . . .
H10A H 1.090552 0.229111 0.135745 0.069 Uiso 1 1 calc R U . . .
H10B H 0.991127 0.096767 0.091287 0.069 Uiso 1 1 calc R U . . .
H10C H 0.954756 0.117046 0.151206 0.069 Uiso 1 1 calc R U . . .
C11 C 0.9506(8) 0.3761(9) 0.0495(3) 0.0492(16) Uani 1 1 d . . . . .
H11A H 0.908376 0.455573 0.044500 0.074 Uiso 1 1 calc R U . . .
H11B H 0.931916 0.311446 0.014863 0.074 Uiso 1 1 calc R U . . .
H11C H 1.058244 0.412335 0.062575 0.074 Uiso 1 1 calc R U . . .
C12 C 0.8169(6) 0.3947(6) 0.1595(2) 0.0285(10) Uani 1 1 d . . . . .
C13 C 0.7583(6) 0.5179(6) 0.1575(2) 0.0299(11) Uani 1 1 d . . . . .
C14 C 0.6876(6) 0.5409(6) 0.2037(2) 0.0309(11) Uani 1 1 d . . . . .
H14 H 0.636158 0.610944 0.210444 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7085(6) 0.4383(6) 0.2385(2) 0.0290(11) Uani 1 1 d . . . . .
C16 C 0.7867(6) 0.3475(6) 0.2109(2) 0.0274(10) Uani 1 1 d . . . . .
C17 C 0.7717(7) 0.6178(6) 0.1157(3) 0.0396(13) Uani 1 1 d . . . . .
H17A H 0.690578 0.665035 0.115356 0.048 Uiso 1 1 calc R U . . .
H17B H 0.760280 0.561527 0.079249 0.048 Uiso 1 1 calc R U . . .
C18 C 0.9242(9) 0.7318(9) 0.1289(4) 0.067(2) Uani 1 1 d . . . . .
H18A H 0.941339 0.779623 0.166547 0.100 Uiso 1 1 calc R U . . .
H18B H 0.924037 0.801645 0.104833 0.100 Uiso 1 1 calc R U . . .
H18C H 1.003737 0.686406 0.123547 0.100 Uiso 1 1 calc R U . . .
C19 C 0.8327(6) 0.2418(6) 0.2382(2) 0.0326(11) Uani 1 1 d . . . . .
H19 H 0.888161 0.186252 0.221262 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7984(7) 0.2190(7) 0.2886(2) 0.0379(13) Uani 1 1 d . . . . .
C21 C 0.8538(10) 0.1073(9) 0.3180(3) 0.0538(18) Uani 1 1 d . . . . .
C22 C 0.7170(13) -0.0153(10) 0.3233(4) 0.075(3) Uani 1 1 d . . . . .
H22A H 0.650547 0.024400 0.343279 0.113 Uiso 1 1 calc R U . . .
H22B H 0.752200 -0.083345 0.342696 0.113 Uiso 1 1 calc R U . . .
H22C H 0.662826 -0.063617 0.287130 0.113 Uiso 1 1 calc R U . . .
C23 C 0.9552(14) 0.0388(13) 0.2850(5) 0.088(3) Uani 1 1 d . . . . .
H23A H 0.898748 -0.008020 0.249006 0.132 Uiso 1 1 calc R U . . .
H23B H 0.987623 -0.031278 0.304032 0.132 Uiso 1 1 calc R U . . .
H23C H 1.042742 0.112875 0.281373 0.132 Uiso 1 1 calc R U . . .
C24 C 0.9503(13) 0.1789(13) 0.3752(4) 0.085(3) Uani 1 1 d . . . . .
H24A H 1.038874 0.250673 0.370911 0.128 Uiso 1 1 calc R U . . .
H24B H 0.980959 0.106537 0.393264 0.128 Uiso 1 1 calc R U . . .
H24C H 0.891095 0.224114 0.397037 0.128 Uiso 1 1 calc R U . . .
C25 C 0.7117(7) 0.3075(7) 0.3137(2) 0.0372(13) Uani 1 1 d . . . . .
O26 O 0.6742(7) 0.2787(6) 0.36382(19) 0.0564(13) Uani 1 1 d . . . . .
C27 C 0.5136(12) 0.2411(11) 0.3662(4) 0.074(3) Uani 1 1 d . . . . .
H27A H 0.479048 0.326940 0.368620 0.112 Uiso 1 1 calc R U . . .
H27B H 0.496917 0.197214 0.398086 0.112 Uiso 1 1 calc R U . . .
H27C H 0.458209 0.173985 0.333493 0.112 Uiso 1 1 calc R U . . .
C28 C 0.6730(7) 0.4187(7) 0.2915(2) 0.0340(12) Uani 1 1 d . . . . .
C29 C 0.6023(7) 0.5199(7) 0.3212(2) 0.0356(12) Uani 1 1 d . . . . .
C30 C 0.6741(8) 0.5947(7) 0.3739(2) 0.0391(13) Uani 1 1 d . . . . .
H30 H 0.767245 0.582219 0.388591 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6121(8) 0.6872(6) 0.4053(2) 0.0384(13) Uani 1 1 d . . . . .
C32 C 0.4689(8) 0.7001(7) 0.3817(3) 0.0421(14) Uani 1 1 d . . . . .
C33 C 0.3981(8) 0.6375(7) 0.3265(3) 0.0441(15) Uani 1 1 d . . . . .
C34 C 0.4684(7) 0.5463(7) 0.2979(3) 0.0420(14) Uani 1 1 d . . . . .
H34 H 0.423774 0.501579 0.261788 0.050 Uiso 1 1 calc R U . . .
C35 C 0.7071(9) 0.7668(8) 0.4623(3) 0.0491(16) Uani 1 1 d . . . . .
C36 C 0.8769(10) 0.8014(11) 0.4600(4) 0.073(3) Uani 1 1 d . . . . .
H36A H 0.895655 0.843621 0.427910 0.109 Uiso 1 1 calc R U . . .
H36B H 0.908339 0.713779 0.458071 0.109 Uiso 1 1 calc R U . . .
H36C H 0.933497 0.868407 0.492548 0.109 Uiso 1 1 calc R U . . .
C37 C 0.6796(13) 0.6685(12) 0.5050(4) 0.083(3) Uani 1 1 d . . . . .
H37A H 0.713759 0.584269 0.495079 0.125 Uiso 1 1 calc R U . . .
H37B H 0.572894 0.639393 0.506282 0.125 Uiso 1 1 calc R U . . .
H37C H 0.734880 0.719907 0.540648 0.125 Uiso 1 1 calc R U . . .
C38 C 0.6787(15) 0.9123(12) 0.4819(5) 0.093(4) Uani 1 1 d . . . . .
H38A H 0.748403 0.959662 0.515520 0.139 Uiso 1 1 calc R U . . .
H38B H 0.576212 0.896838 0.488504 0.139 Uiso 1 1 calc R U . . .
H38C H 0.693765 0.971992 0.454173 0.139 Uiso 1 1 calc R U . . .
O39 O 0.3945(7) 0.7806(6) 0.4129(2) 0.0593(14) Uani 1 1 d . . . . .
C40 C 0.3085(13) 0.7030(14) 0.4484(5) 0.089(3) Uani 1 1 d . . . . .
H40A H 0.219389 0.735836 0.451151 0.134 Uiso 1 1 calc R U . . .
H40B H 0.369731 0.719879 0.484451 0.134 Uiso 1 1 calc R U . . .
H40C H 0.278689 0.601280 0.433589 0.134 Uiso 1 1 calc R U . . .
C41 C 0.2542(9) 0.6662(10) 0.2962(4) 0.066(2) Uani 1 1 d . . . . .
C42 C 0.2737(15) 0.8254(14) 0.2998(8) 0.126(6) Uani 1 1 d . . . . .
H42A H 0.302467 0.871982 0.337805 0.189 Uiso 1 1 calc R U . . .
H42B H 0.351599 0.864614 0.279750 0.189 Uiso 1 1 calc R U . . .
H42C H 0.179587 0.841667 0.284203 0.189 Uiso 1 1 calc R U . . .
C43 C 0.1108(12) 0.609(2) 0.3220(8) 0.146(7) Uani 1 1 d . . . . .
H43A H 0.092187 0.506723 0.320882 0.219 Uiso 1 1 calc R U . . .
H43B H 0.127547 0.657269 0.359613 0.219 Uiso 1 1 calc R U . . .
H43C H 0.024409 0.628573 0.301359 0.219 Uiso 1 1 calc R U . . .
C44 C 0.2090(16) 0.589(2) 0.2373(5) 0.134(7) Uani 1 1 d . . . . .
H44A H 0.197211 0.487368 0.236081 0.201 Uiso 1 1 calc R U . . .
H44B H 0.114487 0.603946 0.221260 0.201 Uiso 1 1 calc R U . . .
H44C H 0.286499 0.626893 0.216807 0.201 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
Cl2 Zr2 Cl1 99.71(7) . . ?
Cl2 Zr2 C5 125.17(15) . . ?
Cl1 Zr2 C5 118.86(14) . . ?
Cl2 Zr2 C12 126.02(13) . . ?
Cl1 Zr2 C12 118.46(13) . . ?
C5 Zr2 C12 68.60(18) . . ?
Cl2 Zr2 C4 91.23(15) . . ?
Cl1 Zr2 C4 133.46(15) . . ?
C5 Zr2 C4 33.97(19) . . ?
C12 Zr2 C4 88.64(18) . . ?
Cl2 Zr2 C13 130.88(14) . . ?
Cl1 Zr2 C13 86.28(13) . . ?
C5 Zr2 C13 91.39(19) . . ?
C12 Zr2 C13 33.49(17) . . ?
C4 Zr2 C13 119.42(18) . . ?
Cl2 Zr2 C1 131.64(15) . . ?
Cl1 Zr2 C1 86.19(14) . . ?
C5 Zr2 C1 33.56(18) . . ?
C12 Zr2 C1 89.97(19) . . ?
C4 Zr2 C1 54.7(2) . . ?
C13 Zr2 C1 97.2(2) . . ?
Cl2 Zr2 C16 92.56(13) . . ?
Cl1 Zr2 C16 133.98(13) . . ?
C5 Zr2 C16 87.31(17) . . ?
C12 Zr2 C16 33.47(17) . . ?
C4 Zr2 C16 89.92(18) . . ?
C13 Zr2 C16 53.79(17) . . ?
C1 Zr2 C16 117.39(18) . . ?
Cl2 Zr2 C14 100.07(14) . . ?
Cl1 Zr2 C14 81.18(13) . . ?
C5 Zr2 C14 121.83(19) . . ?
C12 Zr2 C14 54.84(18) . . ?
C4 Zr2 C14 141.26(18) . . ?
C13 Zr2 C14 32.26(18) . . ?
C1 Zr2 C14 128.2(2) . . ?
C16 Zr2 C14 52.94(17) . . ?
Cl2 Zr2 C3 79.64(15) . . ?
Cl1 Zr2 C3 105.52(16) . . ?
C5 Zr2 C3 54.59(19) . . ?
C12 Zr2 C3 119.92(19) . . ?
C4 Zr2 C3 32.39(19) . . ?
C13 Zr2 C3 145.73(19) . . ?
C1 Zr2 C3 52.9(2) . . ?
C16 Zr2 C3 120.33(19) . . ?
C14 Zr2 C3 173.3(2) . . ?
Cl2 Zr2 C2 101.59(16) . . ?
Cl1 Zr2 C2 80.21(15) . . ?
C5 Zr2 C2 54.21(18) . . ?
C12 Zr2 C2 120.34(18) . . ?
C4 Zr2 C2 53.3(2) . . ?
C13 Zr2 C2 127.4(2) . . ?
C1 Zr2 C2 31.7(2) . . ?
C16 Zr2 C2 140.26(18) . . ?
C14 Zr2 C2 153.5(2) . . ?
C3 Zr2 C2 31.2(2) . . ?
Cl2 Zr2 C15 79.32(13) . . ?
Cl1 Zr2 C15 107.89(13) . . ?
C5 Zr2 C15 118.47(18) . . ?
C12 Zr2 C15 54.45(17) . . ?
C4 Zr2 C15 118.60(18) . . ?
C13 Zr2 C15 52.96(18) . . ?
C1 Zr2 C15 144.38(18) . . ?
C16 Zr2 C15 31.68(17) . . ?
C14 Zr2 C15 31.54(17) . . ?
C3 Zr2 C15 142.9(2) . . ?
C2 Zr2 C15 171.67(18) . . ?
C10 Si1 C12 114.8(3) . . ?
C10 Si1 C11 104.2(3) . . ?
C12 Si1 C11 114.5(3) . . ?
C10 Si1 C5 113.7(3) . . ?
C12 Si1 C5 95.3(2) . . ?
C11 Si1 C5 114.9(3) . . ?
C2 C1 C5 108.9(6) . . ?
C2 C1 C6 122.7(6) . . ?
C5 C1 C6 128.2(6) . . ?
C2 C1 Zr2 77.8(3) . . ?
C5 C1 Zr2 70.8(3) . . ?
C6 C1 Zr2 122.3(4) . . ?
C3 C2 C1 108.8(5) . . ?
C3 C2 C7 126.4(6) . . ?
C1 C2 C7 124.4(7) . . ?
C3 C2 Zr2 74.1(3) . . ?
C1 C2 Zr2 70.4(3) . . ?
C7 C2 Zr2 127.0(4) . . ?
C2 C3 C4 108.1(5) . . ?
C2 C3 C8 126.2(6) . . ?
C4 C3 C8 125.6(7) . . ?
C2 C3 Zr2 74.8(3) . . ?
C4 C3 Zr2 69.0(3) . . ?
C8 C3 Zr2 125.2(4) . . ?
C3 C4 C5 108.4(5) . . ?
C3 C4 C9 122.1(6) . . ?
C5 C4 C9 129.2(5) . . ?
C3 C4 Zr2 78.6(3) . . ?
C5 C4 Zr2 72.0(3) . . ?
C9 C4 Zr2 120.8(4) . . ?
C1 C5 C4 105.8(5) . . ?
C1 C5 Si1 124.8(5) . . ?
C4 C5 Si1 125.3(4) . . ?
C1 C5 Zr2 75.7(3) . . ?
C4 C5 Zr2 74.0(3) . . ?
Si1 C5 Zr2 97.8(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 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C16 105.4(5) . . ?
C13 C12 Si1 128.3(4) . . ?
C16 C12 Si1 123.2(4) . . ?
C13 C12 Zr2 74.7(3) . . ?
C16 C12 Zr2 77.1(3) . . ?
Si1 C12 Zr2 98.2(2) . . ?
C14 C13 C12 109.7(5) . . ?
C14 C13 C17 122.2(5) . . ?
C12 C13 C17 128.0(5) . . ?
C14 C13 Zr2 77.1(3) . . ?
C12 C13 Zr2 71.8(3) . . ?
C17 C13 Zr2 120.2(4) . . ?
C13 C14 C15 108.6(5) . . ?
C13 C14 Zr2 70.6(3) . . ?
C15 C14 Zr2 77.5(3) . . ?
C13 C14 H14 125.7 . . ?
C15 C14 H14 125.7 . . ?
Zr2 C14 H14 118.0 . . ?
C28 C15 C14 133.0(5) . . ?
C28 C15 C16 120.3(5) . . ?
C14 C15 C16 106.6(5) . . ?
C28 C15 Zr2 125.6(4) . . ?
C14 C15 Zr2 71.0(3) . . ?
C16 C15 Zr2 70.1(3) . . ?
C19 C16 C15 118.8(5) . . ?
C19 C16 C12 131.4(5) . . ?
C15 C16 C12 109.6(5) . . ?
C19 C16 Zr2 124.2(4) . . ?
C15 C16 Zr2 78.2(3) . . ?
C12 C16 Zr2 69.4(3) . . ?
C13 C17 C18 111.4(5) . . ?
C13 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C13 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C16 122.2(5) . . ?
C20 C19 H19 118.9 . . ?
C16 C19 H19 118.9 . . ?
C19 C20 C25 117.3(5) . . ?
C19 C20 C21 121.0(6) . . ?
C25 C20 C21 121.7(6) . . ?
C20 C21 C22 109.8(7) . . ?
C20 C21 C23 111.1(6) . . ?
C22 C21 C23 107.5(8) . . ?
C20 C21 C24 110.9(7) . . ?
C22 C21 C24 110.6(8) . . ?
C23 C21 C24 106.8(8) . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 O26 120.3(6) . . ?
C28 C25 C20 123.6(5) . . ?
O26 C25 C20 116.0(5) . . ?
C25 O26 C27 115.9(6) . . ?
O26 C27 H27A 109.5 . . ?
O26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 C15 117.5(5) . . ?
C25 C28 C29 122.8(5) . . ?
C15 C28 C29 119.7(5) . . ?
C34 C29 C30 118.5(6) . . ?
C34 C29 C28 122.3(5) . . ?
C30 C29 C28 119.1(6) . . ?
C31 C30 C29 122.7(6) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C32 116.6(5) . . ?
C30 C31 C35 116.9(6) . . ?
C32 C31 C35 126.5(6) . . ?
O39 C32 C31 119.4(6) . . ?
O39 C32 C33 117.8(6) . . ?
C31 C32 C33 122.8(6) . . ?
C34 C33 C32 116.4(6) . . ?
C34 C33 C41 118.8(6) . . ?
C32 C33 C41 124.8(6) . . ?
C29 C34 C33 122.5(6) . . ?
C29 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C37 C35 C38 110.4(8) . . ?
C37 C35 C36 106.6(8) . . ?
C38 C35 C36 105.3(8) . . ?
C37 C35 C31 109.7(6) . . ?
C38 C35 C31 114.1(7) . . ?
C36 C35 C31 110.3(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 O39 C40 114.4(7) . . ?
O39 C40 H40A 109.5 . . ?
O39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C44 111.1(12) . . ?
C42 C41 C33 110.5(7) . . ?
C44 C41 C33 112.8(7) . . ?
C42 C41 C43 105.5(11) . . ?
C44 C41 C43 103.7(11) . . ?
C33 C41 C43 112.9(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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
Zr2 Cl2 2.4186(16) . ?
Zr2 Cl1 2.4439(16) . ?
Zr2 C5 2.463(5) . ?
Zr2 C12 2.465(5) . ?
Zr2 C4 2.489(5) . ?
Zr2 C13 2.503(5) . ?
Zr2 C1 2.528(5) . ?
Zr2 C16 2.566(5) . ?
Zr2 C14 2.587(5) . ?
Zr2 C3 2.613(6) . ?
Zr2 C2 2.622(6) . ?
Zr2 C15 2.671(5) . ?
Si1 C10 1.864(7) . ?
Si1 C12 1.871(6) . ?
Si1 C11 1.875(7) . ?
Si1 C5 1.888(6) . ?
C1 C2 1.411(9) . ?
C1 C5 1.442(8) . ?
C1 C6 1.499(9) . ?
C2 C3 1.406(10) . ?
C2 C7 1.507(9) . ?
C3 C4 1.428(8) . ?
C3 C8 1.507(9) . ?
C4 C5 1.447(8) . ?
C4 C9 1.508(9) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.432(8) . ?
C12 C16 1.452(7) . ?
C13 C14 1.416(8) . ?
C13 C17 1.506(8) . ?
C14 C15 1.431(8) . ?
C14 H14 0.9300 . ?
C15 C28 1.426(8) . ?
C15 C16 1.433(8) . ?
C16 C19 1.419(8) . ?
C17 C18 1.518(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.365(8) . ?
C19 H19 0.9300 . ?
C20 C25 1.448(9) . ?
C20 C21 1.532(9) . ?
C21 C22 1.535(13) . ?
C21 C23 1.537(13) . ?
C21 C24 1.540(12) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C28 1.374(9) . ?
C25 O26 1.383(7) . ?
O26 C27 1.446(12) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.479(8) . ?
C29 C34 1.388(9) . ?
C29 C30 1.395(8) . ?
C30 C31 1.389(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.412(10) . ?
C31 C35 1.548(8) . ?
C32 O39 1.389(8) . ?
C32 C33 1.417(9) . ?
C33 C34 1.396(9) . ?
C33 C41 1.540(10) . ?
C34 H34 0.9300 . ?
C35 C37 1.524(12) . ?
C35 C38 1.526(12) . ?
C35 C36 1.528(12) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
O39 C40 1.430(12) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.496(16) . ?
C41 C44 1.503(14) . ?
C41 C43 1.557(16) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
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 -0.1(7) . . . . ?
C6 C1 C2 C3 174.7(6) . . . . ?
Zr2 C1 C2 C3 -64.6(4) . . . . ?
C5 C1 C2 C7 -173.5(6) . . . . ?
C6 C1 C2 C7 1.4(9) . . . . ?
Zr2 C1 C2 C7 122.0(6) . . . . ?
C5 C1 C2 Zr2 64.5(4) . . . . ?
C6 C1 C2 Zr2 -120.7(6) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C7 C2 C3 C4 174.1(6) . . . . ?
Zr2 C2 C3 C4 -61.4(4) . . . . ?
C1 C2 C3 C8 -174.9(6) . . . . ?
C7 C2 C3 C8 -1.7(10) . . . . ?
Zr2 C2 C3 C8 122.8(6) . . . . ?
C1 C2 C3 Zr2 62.3(4) . . . . ?
C7 C2 C3 Zr2 -124.5(6) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C8 C3 C4 C5 174.5(6) . . . . ?
Zr2 C3 C4 C5 -66.5(4) . . . . ?
C2 C3 C4 C9 -175.5(5) . . . . ?
C8 C3 C4 C9 0.3(9) . . . . ?
Zr2 C3 C4 C9 119.4(6) . . . . ?
C2 C3 C4 Zr2 65.1(4) . . . . ?
C8 C3 C4 Zr2 -119.0(6) . . . . ?
C2 C1 C5 C4 -0.8(6) . . . . ?
C6 C1 C5 C4 -175.2(6) . . . . ?
Zr2 C1 C5 C4 68.4(4) . . . . ?
C2 C1 C5 Si1 -158.8(4) . . . . ?
C6 C1 C5 Si1 26.8(8) . . . . ?
Zr2 C1 C5 Si1 -89.6(4) . . . . ?
C2 C1 C5 Zr2 -69.2(4) . . . . ?
C6 C1 C5 Zr2 116.4(6) . . . . ?
C3 C4 C5 C1 1.3(6) . . . . ?
C9 C4 C5 C1 174.9(6) . . . . ?
Zr2 C4 C5 C1 -69.6(4) . . . . ?
C3 C4 C5 Si1 159.2(4) . . . . ?
C9 C4 C5 Si1 -27.2(8) . . . . ?
Zr2 C4 C5 Si1 88.3(4) . . . . ?
C3 C4 C5 Zr2 70.9(4) . . . . ?
C9 C4 C5 Zr2 -115.5(6) . . . . ?
C10 Si1 C5 C1 -159.4(5) . . . . ?
C12 Si1 C5 C1 80.6(5) . . . . ?
C11 Si1 C5 C1 -39.5(6) . . . . ?
C10 Si1 C5 C4 46.8(6) . . . . ?
C12 Si1 C5 C4 -73.3(5) . . . . ?
C11 Si1 C5 C4 166.7(5) . . . . ?
C10 Si1 C5 Zr2 122.7(3) . . . . ?
C12 Si1 C5 Zr2 2.6(2) . . . . ?
C11 Si1 C5 Zr2 -117.4(3) . . . . ?
C10 Si1 C12 C13 161.2(5) . . . . ?
C11 Si1 C12 C13 40.7(6) . . . . ?
C5 Si1 C12 C13 -79.7(5) . . . . ?
C10 Si1 C12 C16 -41.9(5) . . . . ?
C11 Si1 C12 C16 -162.4(4) . . . . ?
C5 Si1 C12 C16 77.3(5) . . . . ?
C10 Si1 C12 Zr2 -121.8(3) . . . . ?
C11 Si1 C12 Zr2 117.7(3) . . . . ?
C5 Si1 C12 Zr2 -2.6(2) . . . . ?
C16 C12 C13 C14 -3.2(6) . . . . ?
Si1 C12 C13 C14 156.9(4) . . . . ?
Zr2 C12 C13 C14 68.5(4) . . . . ?
C16 C12 C13 C17 173.9(5) . . . . ?
Si1 C12 C13 C17 -26.0(8) . . . . ?
Zr2 C12 C13 C17 -114.5(6) . . . . ?
C16 C12 C13 Zr2 -71.6(3) . . . . ?
Si1 C12 C13 Zr2 88.5(4) . . . . ?
C12 C13 C14 C15 3.9(6) . . . . ?
C17 C13 C14 C15 -173.4(5) . . . . ?
Zr2 C13 C14 C15 68.9(4) . . . . ?
C12 C13 C14 Zr2 -65.0(4) . . . . ?
C17 C13 C14 Zr2 117.7(5) . . . . ?
C13 C14 C15 C28 174.3(6) . . . . ?
Zr2 C14 C15 C28 -121.4(6) . . . . ?
C13 C14 C15 C16 -2.9(6) . . . . ?
Zr2 C14 C15 C16 61.4(4) . . . . ?
C13 C14 C15 Zr2 -64.3(4) . . . . ?
C28 C15 C16 C19 -2.3(8) . . . . ?
C14 C15 C16 C19 175.3(5) . . . . ?
Zr2 C15 C16 C19 -122.7(5) . . . . ?
C28 C15 C16 C12 -176.7(5) . . . . ?
C14 C15 C16 C12 0.9(6) . . . . ?
Zr2 C15 C16 C12 62.9(3) . . . . ?
C28 C15 C16 Zr2 120.4(5) . . . . ?
C14 C15 C16 Zr2 -62.0(4) . . . . ?
C13 C12 C16 C19 -172.1(5) . . . . ?
Si1 C12 C16 C19 26.5(8) . . . . ?
Zr2 C12 C16 C19 118.0(6) . . . . ?
C13 C12 C16 C15 1.3(6) . . . . ?
Si1 C12 C16 C15 -160.1(4) . . . . ?
Zr2 C12 C16 C15 -68.6(4) . . . . ?
C13 C12 C16 Zr2 69.9(3) . . . . ?
Si1 C12 C16 Zr2 -91.5(4) . . . . ?
C14 C13 C17 C18 95.0(7) . . . . ?
C12 C13 C17 C18 -81.8(8) . . . . ?
Zr2 C13 C17 C18 -171.5(5) . . . . ?
C15 C16 C19 C20 3.3(8) . . . . ?
C12 C16 C19 C20 176.3(6) . . . . ?
Zr2 C16 C19 C20 -91.9(6) . . . . ?
C16 C19 C20 C25 0.1(9) . . . . ?
C16 C19 C20 C21 -178.1(6) . . . . ?
C19 C20 C21 C22 -115.3(8) . . . . ?
C25 C20 C21 C22 66.5(9) . . . . ?
C19 C20 C21 C23 3.5(11) . . . . ?
C25 C20 C21 C23 -174.7(8) . . . . ?
C19 C20 C21 C24 122.2(8) . . . . ?
C25 C20 C21 C24 -56.0(10) . . . . ?
C19 C20 C25 C28 -5.1(9) . . . . ?
C21 C20 C25 C28 173.2(6) . . . . ?
C19 C20 C25 O26 177.9(6) . . . . ?
C21 C20 C25 O26 -3.9(9) . . . . ?
C28 C25 O26 C27 60.4(9) . . . . ?
C20 C25 O26 C27 -122.5(7) . . . . ?
O26 C25 C28 C15 -177.1(5) . . . . ?
C20 C25 C28 C15 6.0(9) . . . . ?
O26 C25 C28 C29 5.1(9) . . . . ?
C20 C25 C28 C29 -171.8(6) . . . . ?
C14 C15 C28 C25 -179.1(6) . . . . ?
C16 C15 C28 C25 -2.2(8) . . . . ?
Zr2 C15 C28 C25 84.0(6) . . . . ?
C14 C15 C28 C29 -1.3(9) . . . . ?
C16 C15 C28 C29 175.6(5) . . . . ?
Zr2 C15 C28 C29 -98.1(6) . . . . ?
C25 C28 C29 C34 -127.2(7) . . . . ?
C15 C28 C29 C34 55.1(9) . . . . ?
C25 C28 C29 C30 54.6(9) . . . . ?
C15 C28 C29 C30 -123.2(6) . . . . ?
C34 C29 C30 C31 4.3(10) . . . . ?
C28 C29 C30 C31 -177.4(6) . . . . ?
C29 C30 C31 C32 1.4(10) . . . . ?
C29 C30 C31 C35 -178.1(6) . . . . ?
C30 C31 C32 O39 174.3(6) . . . . ?
C35 C31 C32 O39 -6.3(10) . . . . ?
C30 C31 C32 C33 -7.6(10) . . . . ?
C35 C31 C32 C33 171.9(7) . . . . ?
O39 C32 C33 C34 -174.3(6) . . . . ?
C31 C32 C33 C34 7.6(11) . . . . ?
O39 C32 C33 C41 7.4(11) . . . . ?
C31 C32 C33 C41 -170.7(8) . . . . ?
C30 C29 C34 C33 -4.3(10) . . . . ?
C28 C29 C34 C33 177.5(7) . . . . ?
C32 C33 C34 C29 -1.4(11) . . . . ?
C41 C33 C34 C29 177.0(7) . . . . ?
C30 C31 C35 C37 -83.5(9) . . . . ?
C32 C31 C35 C37 97.0(10) . . . . ?
C30 C31 C35 C38 151.9(8) . . . . ?
C32 C31 C35 C38 -27.5(11) . . . . ?
C30 C31 C35 C36 33.7(9) . . . . ?
C32 C31 C35 C36 -145.8(8) . . . . ?
C31 C32 O39 C40 -83.8(9) . . . . ?
C33 C32 O39 C40 98.0(9) . . . . ?
C34 C33 C41 C42 -125.6(11) . . . . ?
C32 C33 C41 C42 52.7(14) . . . . ?
C34 C33 C41 C44 -0.6(14) . . . . ?
C32 C33 C41 C44 177.7(11) . . . . ?
C34 C33 C41 C43 116.5(11) . . . . ?
C32 C33 C41 C43 -65.2(12) . . . . ?
