# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AX1824
_database_code_depnum_ccdc_archive 'CCDC 2046121'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H50 N2 Si2 Zr2'
_chemical_formula_weight         713.37

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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.1662(15)
_cell_length_b                   12.7556(12)
_cell_length_c                   16.3557(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.7815(18)
_cell_angle_gamma                90
_cell_volume                     3349.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.47

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            55376
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8075
_reflns_number_gt                7008
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+7.1935P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8075
_refine_ls_number_parameters     549
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Zr1A Zr 0.7145(3) 0.6821(4) 0.4541(3) 0.0213(5) Uani 0.5 1 d D . P A 1
Zr2A Zr 0.77102(5) 0.22340(5) 0.35477(5) 0.02808(15) Uani 0.5 1 d D . P A 1
Si1A Si 0.6185(8) 0.5589(13) 0.2596(8) 0.0353(19) Uani 0.5 1 d D . P A 1
Si2A Si 0.9054(4) 0.4455(5) 0.3074(3) 0.0283(8) Uani 0.5 1 d D . P A 1
N1A N 0.5872(9) 0.708(2) 0.456(3) 0.042(5) Uani 0.5 1 d D . P A 1
N2A N 0.8810(4) 0.1717(4) 0.4186(4) 0.0437(13) Uani 0.5 1 d D . P A 1
C1A C 0.703(3) 0.560(4) 0.348(3) 0.0241(8) Uani 0.5 1 d D U P A 1
C2A C 0.7531(15) 0.4796(17) 0.343(2) 0.0235(7) Uani 0.5 1 d D U P A 1
C3A C 0.8024(15) 0.3987(9) 0.337(3) 0.0254(14) Uani 0.5 1 d D U P A 1
C4A C 0.7094(8) 0.6012(11) 0.5974(9) 0.044(3) Uani 0.5 1 d DG . P A 1
H4A H 0.6588 0.6109 0.6207 0.053 Uiso 0.5 1 calc R U P A 1
C5A C 0.7783(12) 0.6681(12) 0.6069(12) 0.053(5) Uani 0.5 1 d DG . P A 1
H5A H 0.7827 0.7314 0.6378 0.063 Uiso 0.5 1 calc R U P A 1
C6A C 0.8395(9) 0.6258(15) 0.5630(13) 0.0413(15) Uani 0.5 1 d G . P A 1
H6A H 0.8928 0.6552 0.5588 0.050 Uiso 0.5 1 calc R U P A 1
C7A C 0.8084(6) 0.5327(12) 0.5263(10) 0.0337(17) Uani 0.5 1 d G U P A 1
H7A H 0.8369 0.4876 0.4929 0.040 Uiso 0.5 1 calc R U P A 1
C8A C 0.7280(5) 0.5175(9) 0.5476(9) 0.0322(17) Uani 0.5 1 d G U P A 1
H8A H 0.6923 0.4603 0.5311 0.039 Uiso 0.5 1 calc R U P A 1
C9A C 0.8208(11) 0.8265(14) 0.4773(10) 0.043(3) Uani 0.5 1 d G . P A 1
H9A H 0.8521 0.8314 0.5301 0.052 Uiso 0.5 1 calc R U P A 1
C10A C 0.7438(8) 0.8723(15) 0.4540(10) 0.038(2) Uani 0.5 1 d G U P A 1
H10A H 0.7131 0.9140 0.4880 0.046 Uiso 0.5 1 calc R U P A 1
C11A C 0.7195(8) 0.8464(18) 0.3724(11) 0.0333(19) Uani 0.5 1 d G . P A 1
H11A H 0.6692 0.8673 0.3406 0.040 Uiso 0.5 1 calc R U P A 1
C12A C 0.7814(12) 0.7847(19) 0.3453(9) 0.038(3) Uani 0.5 1 d G . P A 1
H12A H 0.7810 0.7559 0.2917 0.046 Uiso 0.5 1 calc R U P A 1
C13A C 0.8440(12) 0.7724(14) 0.4101(10) 0.033(2) Uani 0.5 1 d G . P A 1
H13A H 0.8941 0.7337 0.4088 0.039 Uiso 0.5 1 calc R U P A 1
C14A C 0.5398(11) 0.6192(15) 0.4813(10) 0.0518(18) Uani 0.5 1 d D . P A 1
H14A H 0.5762 0.5577 0.4892 0.078 Uiso 0.5 1 calc R U P A 1
H14B H 0.5177 0.6358 0.5331 0.078 Uiso 0.5 1 calc R U P A 1
H14C H 0.4935 0.6042 0.4386 0.078 Uiso 0.5 1 calc R U P A 1
C15A C 0.5299(9) 0.7974(13) 0.4454(15) 0.0518(18) Uani 0.5 1 d D . P A 1
H15A H 0.5597 0.8591 0.4284 0.078 Uiso 0.5 1 calc R U P A 1
H15B H 0.4838 0.7805 0.4030 0.078 Uiso 0.5 1 calc R U P A 1
H15C H 0.5079 0.8121 0.4975 0.078 Uiso 0.5 1 calc R U P A 1
C16A C 0.6451(10) 0.4880(12) 0.1660(9) 0.056(3) Uani 0.5 1 d D . P A 1
H16A H 0.6657 0.4177 0.1816 0.084 Uiso 0.5 1 calc R U P A 1
H16B H 0.5952 0.4823 0.1259 0.084 Uiso 0.5 1 calc R U P A 1
H16C H 0.6883 0.5270 0.1415 0.084 Uiso 0.5 1 calc R U P A 1
C17A C 0.5185(10) 0.4999(14) 0.2845(12) 0.053(4) Uani 0.5 1 d D . P A 1
H17A H 0.5279 0.4265 0.3008 0.080 Uiso 0.5 1 calc R U P A 1
H17B H 0.4984 0.5388 0.3299 0.080 Uiso 0.5 1 calc R U P A 1
H17C H 0.4769 0.5034 0.2359 0.080 Uiso 0.5 1 calc R U P A 1
C18A C 0.5789(17) 0.6933(16) 0.2322(17) 0.046(3) Uani 0.5 1 d D . P A 1
H18A H 0.5350 0.6892 0.1856 0.069 Uiso 0.5 1 calc R U P A 1
H18B H 0.5563 0.7246 0.2796 0.069 Uiso 0.5 1 calc R U P A 1
H18C H 0.6247 0.7368 0.2171 0.069 Uiso 0.5 1 calc R U P A 1
C19A C 0.8922(8) 0.5447(13) 0.2224(9) 0.058(2) Uani 0.5 1 d D . P A 1
H19A H 0.8618 0.5129 0.1731 0.087 Uiso 0.5 1 calc R U P A 1
H19B H 0.8608 0.6049 0.2396 0.087 Uiso 0.5 1 calc R U P A 1
H19C H 0.9471 0.5681 0.2099 0.087 Uiso 0.5 1 calc R U P A 1
C20A C 0.9639(5) 0.5124(8) 0.3991(6) 0.052(2) Uani 0.5 1 d D . P A 1
H20A H 0.9722 0.4631 0.4452 0.078 Uiso 0.5 1 calc R U P A 1
H20B H 1.0181 0.5361 0.3850 0.078 Uiso 0.5 1 calc R U P A 1
H20C H 0.9318 0.5729 0.4147 0.078 Uiso 0.5 1 calc R U P A 1
C21A C 0.9791(12) 0.3430(15) 0.2758(7) 0.047(3) Uani 0.5 1 d D . P A 1
H21A H 0.9879 0.2892 0.3187 0.070 Uiso 0.5 1 calc R U P A 1
H21B H 0.9553 0.3106 0.2240 0.070 Uiso 0.5 1 calc R U P A 1
H21C H 1.0325 0.3758 0.2683 0.070 Uiso 0.5 1 calc R U P A 1
C22A C 0.7842(3) 0.0677(3) 0.2591(3) 0.0442(16) Uani 0.5 1 d G . P A 1
H22A H 0.8010 0.0020 0.2828 0.053 Uiso 0.5 1 calc R U P A 1
C23A C 0.8373(3) 0.1451(4) 0.2328(3) 0.0393(14) Uani 0.5 1 d G . P A 1
H23A H 0.8963 0.1407 0.2356 0.047 Uiso 0.5 1 calc R U P A 1
C24A C 0.7878(3) 0.2301(4) 0.2016(3) 0.0388(17) Uani 0.5 1 d G . P A 1
H24A H 0.8074 0.2932 0.1796 0.047 Uiso 0.5 1 calc R U P A 1
C25A C 0.7040(3) 0.2054(4) 0.2086(3) 0.0480(17) Uani 0.5 1 d G . P A 1
H25A H 0.6572 0.2487 0.1923 0.058 Uiso 0.5 1 calc R U P A 1
C26A C 0.7017(3) 0.1050(4) 0.2442(4) 0.0520(18) Uani 0.5 1 d G . P A 1
H26A H 0.6532 0.0688 0.2561 0.062 Uiso 0.5 1 calc R U P A 1
C27A C 0.6512(4) 0.3074(4) 0.4203(4) 0.0398(8) Uani 0.5 1 d G . P A 1
H27A H 0.6388 0.3790 0.4083 0.048 Uiso 0.5 1 calc R U P A 1
C28A C 0.7065(4) 0.2700(5) 0.4856(4) 0.0425(19) Uani 0.5 1 d G . P A 1
H28A H 0.7383 0.3116 0.5261 0.051 Uiso 0.5 1 calc R U P A 1
C29A C 0.7069(4) 0.1608(4) 0.4813(4) 0.0481(17) Uani 0.5 1 d G . P A 1
H29A H 0.7391 0.1150 0.5182 0.058 Uiso 0.5 1 calc R U P A 1
C30A C 0.6519(4) 0.1307(4) 0.4132(4) 0.0409(18) Uani 0.5 1 d G . P A 1
H30A H 0.6400 0.0608 0.3956 0.049 Uiso 0.5 1 calc R U P A 1
C31A C 0.6175(4) 0.2213(5) 0.3755(4) 0.0422(15) Uani 0.5 1 d G . P A 1
H31A H 0.5780 0.2240 0.3277 0.051 Uiso 0.5 1 calc R U P A 1
C32A C 0.9064(6) 0.2285(7) 0.4949(5) 0.058(2) Uani 0.5 1 d D . P A 1
H32A H 0.8701 0.2895 0.4983 0.087 Uiso 0.5 1 calc R U P A 1
H32B H 0.9019 0.1822 0.5420 0.087 Uiso 0.5 1 calc R U P A 1
H32C H 0.9642 0.2519 0.4956 0.087 Uiso 0.5 1 calc R U P A 1
C33A C 0.9347(5) 0.0830(7) 0.4149(6) 0.060(2) Uani 0.5 1 d D . P A 1
H33A H 0.9183 0.0441 0.3639 0.090 Uiso 0.5 1 calc R U P A 1
H33B H 0.9924 0.1070 0.4159 0.090 Uiso 0.5 1 calc R U P A 1
H33C H 0.9301 0.0373 0.4622 0.090 Uiso 0.5 1 calc R U P A 1
Zr1B Zr 0.7156(3) 0.6742(5) 0.4508(4) 0.0314(10) Uani 0.5 1 d D . P B 2
Zr2B Zr 0.79427(5) 0.23529(5) 0.38546(5) 0.03001(17) Uani 0.5 1 d D . P B 2
Si1B Si 0.6241(8) 0.5648(12) 0.2516(8) 0.0310(14) Uani 0.5 1 d D . P B 2
Si2B Si 0.9032(4) 0.4555(6) 0.2869(3) 0.0371(11) Uani 0.5 1 d D . P B 2
N1B N 0.5904(7) 0.7149(19) 0.448(3) 0.039(5) Uani 0.5 1 d D . P B 2
N2B N 0.8126(4) 0.1536(4) 0.2816(4) 0.0433(13) Uani 0.5 1 d D . P B 2
C1B C 0.704(3) 0.554(4) 0.343(3) 0.0241(8) Uani 0.5 1 d D U P B 2
C2B C 0.7574(15) 0.4764(17) 0.341(2) 0.0235(7) Uani 0.5 1 d D U P B 2
C3B C 0.8131(15) 0.4027(9) 0.337(3) 0.0254(14) Uani 0.5 1 d D U P B 2
C4B C 0.6895(7) 0.6177(9) 0.5948(8) 0.033(2) Uani 0.5 1 d DG . P B 2
H4B H 0.6391 0.6368 0.6155 0.040 Uiso 0.5 1 calc R U P B 2
C5B C 0.7635(11) 0.6766(10) 0.6023(10) 0.032(2) Uani 0.5 1 d DG . P B 2
H5B H 0.7719 0.7425 0.6289 0.038 Uiso 0.5 1 calc R U P B 2
C6B C 0.8229(8) 0.6207(15) 0.5634(12) 0.0413(15) Uani 0.5 1 d G . P B 2
H6B H 0.8785 0.6424 0.5592 0.050 Uiso 0.5 1 calc R U P B 2
C7B C 0.7856(6) 0.5273(12) 0.5319(10) 0.0337(17) Uani 0.5 1 d G U P B 2
H7B H 0.8115 0.4747 0.5027 0.040 Uiso 0.5 1 calc R U P B 2
C8B C 0.7032(5) 0.5254(9) 0.5513(8) 0.0322(17) Uani 0.5 1 d G U P B 2
H8B H 0.6636 0.4713 0.5375 0.039 Uiso 0.5 1 calc R U P B 2
C9B C 0.8040(10) 0.8433(14) 0.4687(10) 0.042(3) Uani 0.5 1 d G . P B 2
H9B H 0.8354 0.8553 0.5207 0.050 Uiso 0.5 1 calc R U P B 2
C10B C 0.7220(8) 0.8779(15) 0.4443(10) 0.038(2) Uani 0.5 1 d G U P B 2
H10B H 0.6885 0.9175 0.4770 0.046 Uiso 0.5 1 calc R U P B 2
C11B C 0.6987(8) 0.8437(19) 0.3631(10) 0.0333(19) Uani 0.5 1 d G . P B 2
H11B H 0.6465 0.8561 0.3312 0.040 Uiso 0.5 1 calc R U P B 2
C12B C 0.7661(12) 0.788(2) 0.3372(10) 0.036(3) Uani 0.5 1 d G . P B 2
H12B H 0.7675 0.7559 0.2848 0.043 Uiso 0.5 1 calc R U P B 2
C13B C 0.8312(12) 0.7875(15) 0.4024(11) 0.050(5) Uani 0.5 1 d G . P B 2
H13B H 0.8842 0.7555 0.4019 0.060 Uiso 0.5 1 calc R U P B 2
C14B C 0.5300(12) 0.6348(13) 0.4638(8) 0.052(3) Uani 0.5 1 d D . P B 2
H14D H 0.5569 0.5658 0.4661 0.078 Uiso 0.5 1 calc R U P B 2
H14E H 0.5090 0.6493 0.5165 0.078 Uiso 0.5 1 calc R U P B 2
H14F H 0.4836 0.6355 0.4195 0.078 Uiso 0.5 1 calc R U P B 2
C15B C 0.5470(9) 0.8155(13) 0.4452(16) 0.0518(18) Uani 0.5 1 d D . P B 2
H15D H 0.5858 0.8717 0.4346 0.078 Uiso 0.5 1 calc R U P B 2
H15E H 0.5004 0.8143 0.4011 0.078 Uiso 0.5 1 calc R U P B 2
H15F H 0.5259 0.8281 0.4981 0.078 Uiso 0.5 1 calc R U P B 2
C16B C 0.6681(10) 0.5154(12) 0.1580(9) 0.048(3) Uani 0.5 1 d D . P B 2
H16D H 0.6866 0.4427 0.1671 0.072 Uiso 0.5 1 calc R U P B 2
H16E H 0.6251 0.5184 0.1104 0.072 Uiso 0.5 1 calc R U P B 2
H16F H 0.7155 0.5590 0.1474 0.072 Uiso 0.5 1 calc R U P B 2
C17B C 0.5331(10) 0.4784(13) 0.2644(11) 0.049(3) Uani 0.5 1 d D . P B 2
H17D H 0.5531 0.4087 0.2825 0.073 Uiso 0.5 1 calc R U P B 2
H17E H 0.5009 0.5088 0.3057 0.073 Uiso 0.5 1 calc R U P B 2
H17F H 0.4976 0.4725 0.2117 0.073 Uiso 0.5 1 calc R U P B 2
C18B C 0.5950(17) 0.7007(16) 0.2171(17) 0.046(3) Uani 0.5 1 d D . P B 2
H18D H 0.5529 0.6976 0.1689 0.069 Uiso 0.5 1 calc R U P B 2
H18E H 0.5724 0.7384 0.2617 0.069 Uiso 0.5 1 calc R U P B 2
H18F H 0.6445 0.7374 0.2026 0.069 Uiso 0.5 1 calc R U P B 2
C19B C 0.8667(8) 0.5445(13) 0.1989(9) 0.058(2) Uani 0.5 1 d D . P B 2
H19D H 0.8312 0.5051 0.1569 0.087 Uiso 0.5 1 calc R U P B 2
H19E H 0.8347 0.6026 0.2189 0.087 Uiso 0.5 1 calc R U P B 2
H19F H 0.9149 0.5725 0.1750 0.087 Uiso 0.5 1 calc R U P B 2
C20B C 0.9697(5) 0.5401(7) 0.3622(5) 0.044(2) Uani 0.5 1 d D . P B 2
H20D H 0.9911 0.4981 0.4103 0.067 Uiso 0.5 1 calc R U P B 2
H20E H 1.0165 0.5681 0.3359 0.067 Uiso 0.5 1 calc R U P B 2
H20F H 0.9363 0.5982 0.3797 0.067 Uiso 0.5 1 calc R U P B 2
C21B C 0.9683(12) 0.3478(15) 0.2495(8) 0.047(3) Uani 0.5 1 d D . P B 2
H21D H 0.9874 0.3011 0.2955 0.070 Uiso 0.5 1 calc R U P B 2
H21E H 0.9348 0.3077 0.2064 0.070 Uiso 0.5 1 calc R U P B 2
H21F H 1.0165 0.3781 0.2271 0.070 Uiso 0.5 1 calc R U P B 2
C22B C 0.8803(3) 0.2657(4) 0.5222(3) 0.0419(16) Uani 0.5 1 d G . P B 2
H22B H 0.8631 0.3192 0.5568 0.050 Uiso 0.5 1 calc R U P B 2
C23B C 0.9349(3) 0.2782(3) 0.4621(3) 0.0315(12) Uani 0.5 1 d G . P B 2
H23B H 0.9611 0.3417 0.4490 0.038 Uiso 0.5 1 calc R U P B 2
C24B C 0.9440(3) 0.1803(4) 0.4248(3) 0.0444(16) Uani 0.5 1 d G . P B 2
H24B H 0.9774 0.1660 0.3821 0.053 Uiso 0.5 1 calc R U P B 2
C25B C 0.8949(3) 0.1073(3) 0.4618(3) 0.0477(18) Uani 0.5 1 d G . P B 2
H25B H 0.8894 0.0350 0.4485 0.057 Uiso 0.5 1 calc R U P B 2
C26B C 0.8556(3) 0.1601(4) 0.5220(3) 0.0521(18) Uani 0.5 1 d G . P B 2
H26B H 0.8187 0.1297 0.5565 0.063 Uiso 0.5 1 calc R U P B 2
C27B C 0.6506(4) 0.3111(5) 0.4125(4) 0.0398(8) Uani 0.5 1 d G . P B 2
H27B H 0.6456 0.3850 0.4170 0.048 Uiso 0.5 1 calc R U P B 2
C28B C 0.6721(4) 0.2416(5) 0.4772(4) 0.058(3) Uani 0.5 1 d G . P B 2
H28B H 0.6844 0.2599 0.5337 0.069 Uiso 0.5 1 calc R U P B 2
C29B C 0.6725(5) 0.1407(5) 0.4447(5) 0.0481(17) Uani 0.5 1 d G . P B 2
H29B H 0.6851 0.0781 0.4751 0.058 Uiso 0.5 1 calc R U P B 2
C30B C 0.6512(4) 0.1477(5) 0.3599(5) 0.064(3) Uani 0.5 1 d G . P B 2
H30B H 0.6466 0.0907 0.3222 0.077 Uiso 0.5 1 calc R U P B 2
C31B C 0.6376(4) 0.2530(5) 0.3399(4) 0.054(2) Uani 0.5 1 d G . P B 2
H31B H 0.6223 0.2804 0.2863 0.065 Uiso 0.5 1 calc R U P B 2
C32B C 0.7606(7) 0.1891(8) 0.2079(5) 0.064(3) Uani 0.5 1 d D . P B 2
H32D H 0.7331 0.2550 0.2198 0.096 Uiso 0.5 1 calc R U P B 2
H32E H 0.7953 0.2004 0.1635 0.096 Uiso 0.5 1 calc R U P B 2
H32F H 0.7183 0.1359 0.1910 0.096 Uiso 0.5 1 calc R U P B 2
C33B C 0.8537(6) 0.0563(6) 0.2650(5) 0.060(2) Uani 0.5 1 d D . P B 2
H33D H 0.8885 0.0331 0.3149 0.090 Uiso 0.5 1 calc R U P B 2
H33E H 0.8117 0.0026 0.2482 0.090 Uiso 0.5 1 calc R U P B 2
H33F H 0.8887 0.0672 0.2207 0.090 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zr1A N1A 2.088(7) . ?
Zr1A C1A 2.323(6) . ?
Zr1A C10A 2.47(2) . ?
Zr1A C11A 2.49(2) . ?
Zr1A C9A 2.52(2) . ?
Zr1A C12A 2.55(2) . ?
Zr1A C13A 2.57(2) . ?
Zr1A C4A 2.570(16) . ?
Zr1A C8A 2.591(14) . ?
Zr1A C5A 2.59(2) . ?
Zr1A C7A 2.628(18) . ?
Zr1A C6A 2.63(2) . ?
Zr2A N2A 2.062(6) . ?
Zr2A C3A 2.318(9) . ?
Zr2A C26A 2.515(5) . ?
Zr2A C25A 2.516(5) . ?
Zr2A C30A 2.540(6) . ?
Zr2A C31A 2.544(6) . ?
Zr2A C29A 2.549(6) . ?
Zr2A C22A 2.552(5) . ?
Zr2A C24A 2.553(5) . ?
Zr2A C27A 2.557(7) . ?
Zr2A C28A 2.559(7) . ?
Zr2A C23A 2.576(5) . ?
Si1A C18A 1.866(6) . ?
Si1A C1A 1.870(7) . ?
Si1A C17A 1.871(7) . ?
Si1A C16A 1.871(7) . ?
Si2A C19A 1.874(7) . ?
Si2A C20A 1.880(6) . ?
Si2A C21A 1.882(6) . ?
Si2A C3A 1.885(8) . ?
N1A C14A 1.458(8) . ?
N1A C15A 1.463(7) . ?
N2A C33A 1.430(8) . ?
N2A C32A 1.459(8) . ?
C1A C2A 1.315(6) . ?
C2A C3A 1.315(6) . ?
C4A C5A 1.397(5) . ?
C4A C8A 1.397(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.397(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.396(5) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.397(5) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.387(11) . ?
C9A C13A 1.387(11) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.386(11) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.388(11) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.386(11) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C26A 1.409(4) . ?
C22A C23A 1.409(4) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.408(4) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.409(4) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.409(4) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.394(4) . ?
C27A C31A 1.395(4) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.395(4) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.394(4) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.395(4) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
Zr1B N1B 2.085(6) . ?
Zr1B C1B 2.322(6) . ?
Zr1B C6B 2.47(2) . ?
Zr1B C7B 2.489(18) . ?
Zr1B C5B 2.507(18) . ?
Zr1B C8B 2.535(14) . ?
Zr1B C4B 2.546(14) . ?
Zr1B C13B 2.56(2) . ?
Zr1B C12B 2.57(2) . ?
Zr1B C9B 2.58(2) . ?
Zr1B C11B 2.59(2) . ?
Zr1B C10B 2.60(2) . ?
Zr2B N2B 2.045(6) . ?
Zr2B C3B 2.311(8) . ?
Zr2B C22B 2.520(5) . ?
Zr2B C23B 2.523(4) . ?
Zr2B C26B 2.524(5) . ?
Zr2B C25B 2.529(5) . ?
Zr2B C24B 2.529(5) . ?
Zr2B C30B 2.559(6) . ?
Zr2B C31B 2.564(6) . ?
Zr2B C29B 2.593(7) . ?
Zr2B C27B 2.602(7) . ?
Zr2B C28B 2.619(7) . ?
Si1B C18B 1.865(6) . ?
Si1B C1B 1.870(7) . ?
Si1B C17B 1.870(7) . ?
Si1B C16B 1.872(7) . ?
Si2B C19B 1.872(7) . ?
Si2B C20B 1.877(6) . ?
Si2B C21B 1.877(6) . ?
Si2B C3B 1.878(8) . ?
N1B C14B 1.457(8) . ?
N1B C15B 1.460(8) . ?
N2B C33B 1.448(8) . ?
N2B C32B 1.458(8) . ?
C1B C2B 1.314(6) . ?
C2B C3B 1.308(6) . ?
C4B C8B 1.406(5) . ?
C4B C5B 1.406(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.406(5) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.405(5) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.406(5) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.409(10) . ?
C9B C13B 1.409(10) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.408(10) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.409(10) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.408(10) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9500 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C26B 1.405(4) . ?
C22B C23B 1.406(4) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.405(4) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.406(4) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.406(4) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.393(5) . ?
C27B C31B 1.393(5) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.394(5) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.393(5) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.393(5) . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?

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
N1A Zr1A C1A 97.3(18) . . ?
N1A Zr1A C10A 91.8(8) . . ?
C1A Zr1A C10A 131.1(19) . . ?
N1A Zr1A C11A 88.2(9) . . ?
C1A Zr1A C11A 99.8(17) . . ?
C10A Zr1A C11A 32.4(3) . . ?
N1A Zr1A C9A 122.4(10) . . ?
C1A Zr1A C9A 127(2) . . ?
C10A Zr1A C9A 32.3(3) . . ?
C11A Zr1A C9A 53.2(4) . . ?
N1A Zr1A C12A 115.4(12) . . ?
C1A Zr1A C12A 80(2) . . ?
C10A Zr1A C12A 53.1(4) . . ?
C11A Zr1A C12A 31.9(3) . . ?
C9A Zr1A C12A 52.5(4) . . ?
N1A Zr1A C13A 140.4(9) . . ?
C1A Zr1A C13A 95.1(19) . . ?
C10A Zr1A C13A 52.9(4) . . ?
C11A Zr1A C13A 52.6(4) . . ?
C9A Zr1A C13A 31.6(3) . . ?
C12A Zr1A C13A 31.4(3) . . ?
N1A Zr1A C4A 85.0(14) . . ?
C1A Zr1A C4A 113.7(17) . . ?
C10A Zr1A C4A 114.9(6) . . ?
C11A Zr1A C4A 146.4(6) . . ?
C9A Zr1A C4A 104.5(6) . . ?
C12A Zr1A C4A 154.7(5) . . ?
C13A Zr1A C4A 123.4(6) . . ?
N1A Zr1A C8A 97.8(9) . . ?
C1A Zr1A C8A 83.6(15) . . ?
C10A Zr1A C8A 142.4(5) . . ?
C11A Zr1A C8A 172.7(4) . . ?
C9A Zr1A C8A 119.7(5) . . ?
C12A Zr1A C8A 144.5(6) . . ?
C13A Zr1A C8A 120.9(5) . . ?
C4A Zr1A C8A 31.40(18) . . ?
N1A Zr1A C5A 106.0(16) . . ?
C1A Zr1A C5A 131.3(10) . . ?
C10A Zr1A C5A 90.8(5) . . ?
C11A Zr1A C5A 122.7(5) . . ?
C9A Zr1A C5A 73.6(6) . . ?
C12A Zr1A C5A 123.6(5) . . ?
C13A Zr1A C5A 93.2(6) . . ?
C4A Zr1A C5A 31.4(2) . . ?
C8A Zr1A C5A 51.7(3) . . ?
N1A Zr1A C7A 128.8(9) . . ?
C1A Zr1A C7A 80.7(8) . . ?
C10A Zr1A C7A 127.7(5) . . ?
C11A Zr1A C7A 142.9(4) . . ?
C9A Zr1A C7A 96.6(5) . . ?
C12A Zr1A C7A 114.5(6) . . ?
C13A Zr1A C7A 90.2(5) . . ?
C4A Zr1A C7A 51.6(3) . . ?
C8A Zr1A C7A 31.0(2) . . ?
C5A Zr1A C7A 51.3(3) . . ?
N1A Zr1A C6A 135.4(15) . . ?
C1A Zr1A C6A 108.0(6) . . ?
C10A Zr1A C6A 97.9(5) . . ?
C11A Zr1A C6A 121.4(5) . . ?
C9A Zr1A C6A 69.0(5) . . ?
C12A Zr1A C6A 104.9(5) . . ?
C13A Zr1A C6A 74.0(6) . . ?
C4A Zr1A C6A 51.5(3) . . ?
C8A Zr1A C6A 51.3(3) . . ?
C5A Zr1A C6A 31.0(3) . . ?
C7A Zr1A C6A 30.8(2) . . ?
N2A Zr2A C3A 100.6(10) . . ?
N2A Zr2A C26A 117.1(2) . . ?
C3A Zr2A C26A 125.1(14) . . ?
N2A Zr2A C25A 134.5(2) . . ?
C3A Zr2A C25A 92.6(14) . . ?
C26A Zr2A C25A 32.52(10) . . ?
N2A Zr2A C30A 107.9(2) . . ?
C3A Zr2A C30A 133.1(3) . . ?
C26A Zr2A C30A 72.43(18) . . ?
C25A Zr2A C30A 93.11(19) . . ?
N2A Zr2A C31A 136.5(2) . . ?
C3A Zr2A C31A 105.0(3) . . ?
C26A Zr2A C31A 74.40(18) . . ?
C25A Zr2A C31A 78.93(18) . . ?
C30A Zr2A C31A 31.85(10) . . ?
N2A Zr2A C29A 84.1(2) . . ?
C3A Zr2A C29A 121.3(10) . . ?
C26A Zr2A C29A 101.90(18) . . ?
C25A Zr2A C29A 124.87(18) . . ?
C30A Zr2A C29A 31.80(10) . . ?
C31A Zr2A C29A 52.58(15) . . ?
N2A Zr2A C22A 86.11(19) . . ?
C3A Zr2A C22A 129.6(11) . . ?
C26A Zr2A C22A 32.27(9) . . ?
C25A Zr2A C22A 53.43(15) . . ?
C30A Zr2A C22A 89.44(17) . . ?
C31A Zr2A C22A 103.11(17) . . ?
C29A Zr2A C22A 108.97(17) . . ?
N2A Zr2A C24A 108.8(2) . . ?
C3A Zr2A C24A 78.1(12) . . ?
C26A Zr2A C24A 53.46(15) . . ?
C25A Zr2A C24A 32.27(9) . . ?
C30A Zr2A C24A 123.91(18) . . ?
C31A Zr2A C24A 110.44(18) . . ?
C29A Zr2A C24A 155.15(18) . . ?
C22A Zr2A C24A 53.03(14) . . ?
N2A Zr2A C27A 124.9(2) . . ?
C3A Zr2A C27A 80.6(4) . . ?
C26A Zr2A C27A 104.96(18) . . ?
C25A Zr2A C27A 100.01(19) . . ?
C30A Zr2A C27A 52.58(15) . . ?
C31A Zr2A C27A 31.74(10) . . ?
C29A Zr2A C27A 52.47(15) . . ?
C22A Zr2A C27A 134.84(17) . . ?
C24A Zr2A C27A 124.78(18) . . ?
N2A Zr2A C28A 93.6(2) . . ?
C3A Zr2A C28A 89.9(10) . . ?
C26A Zr2A C28A 123.37(18) . . ?
C25A Zr2A C28A 130.05(19) . . ?
C30A Zr2A C28A 52.53(15) . . ?
C31A Zr2A C28A 52.47(15) . . ?
C29A Zr2A C28A 31.70(10) . . ?
C22A Zr2A C28A 139.92(17) . . ?
C24A Zr2A C28A 156.04(18) . . ?
C27A Zr2A C28A 31.63(10) . . ?
N2A Zr2A C23A 81.68(19) . . ?
C3A Zr2A C23A 99.2(9) . . ?
C26A Zr2A C23A 53.20(15) . . ?
C25A Zr2A C23A 53.17(15) . . ?
C30A Zr2A C23A 120.95(17) . . ?
C31A Zr2A C23A 126.95(17) . . ?
C29A Zr2A C23A 138.90(17) . . ?
C22A Zr2A C23A 31.90(9) . . ?
C24A Zr2A C23A 31.87(9) . . ?
C27A Zr2A C23A 153.18(18) . . ?
C28A Zr2A C23A 170.42(17) . . ?
C18A Si1A C1A 112.3(18) . . ?
C18A Si1A C17A 98.1(12) . . ?
C1A Si1A C17A 114(3) . . ?
C18A Si1A C16A 110.7(13) . . ?
C1A Si1A C16A 114.8(13) . . ?
C17A Si1A C16A 105.7(8) . . ?
C19A Si2A C20A 106.7(7) . . ?
C19A Si2A C21A 106.6(9) . . ?
C20A Si2A C21A 105.0(6) . . ?
C19A Si2A C3A 112.2(13) . . ?
C20A Si2A C3A 108.4(17) . . ?
C21A Si2A C3A 117.2(10) . . ?
C14A N1A C15A 107.0(9) . . ?
C14A N1A Zr1A 115.6(13) . . ?
C15A N1A Zr1A 137.2(14) . . ?
C33A N2A C32A 108.6(7) . . ?
C33A N2A Zr2A 136.2(5) . . ?
C32A N2A Zr2A 114.4(4) . . ?
C2A C1A Si1A 110.0(16) . . ?
C2A C1A Zr1A 125.3(16) . . ?
Si1A C1A Zr1A 124.7(7) . . ?
C1A C2A C3A 179(4) . . ?
C2A C3A Si2A 109.3(15) . . ?
C2A C3A Zr2A 127.2(15) . . ?
Si2A C3A Zr2A 123.4(5) . . ?
C5A C4A C8A 107.9 . . ?
C5A C4A Zr1A 75.3(7) . . ?
C8A C4A Zr1A 75.1(6) . . ?
C5A C4A H4A 126.0 . . ?
C8A C4A H4A 126.0 . . ?
Zr1A C4A H4A 115.8 . . ?
C4A C5A C6A 108.0 . . ?
C4A C5A Zr1A 73.4(6) . . ?
C6A C5A Zr1A 75.9(7) . . ?
C4A C5A H5A 126.0 . . ?
C6A C5A H5A 126.0 . . ?
Zr1A C5A H5A 116.8 . . ?
C7A C6A C5A 108.0 . . ?
C7A C6A Zr1A 74.5(6) . . ?
C5A C6A Zr1A 73.0(6) . . ?
C7A C6A H6A 126.0 . . ?
C5A C6A H6A 126.0 . . ?
Zr1A C6A H6A 118.3 . . ?
C6A C7A C8A 108.0 . . ?
C6A C7A Zr1A 74.7(7) . . ?
C8A C7A Zr1A 73.0(6) . . ?
C6A C7A H7A 126.0 . . ?
C8A C7A H7A 126.0 . . ?
Zr1A C7A H7A 118.3 . . ?
C4A C8A C7A 108.0 . . ?
C4A C8A Zr1A 73.5(6) . . ?
C7A C8A Zr1A 76.0(7) . . ?
C4A C8A H8A 126.0 . . ?
C7A C8A H8A 126.0 . . ?
Zr1A C8A H8A 116.7 . . ?
C10A C9A C13A 108.1 . . ?
C10A C9A Zr1A 72.1(8) . . ?
C13A C9A Zr1A 76.1(8) . . ?
C10A C9A H9A 126.0 . . ?
C13A C9A H9A 126.0 . . ?
Zr1A C9A H9A 117.8 . . ?
C11A C10A C9A 107.9 . . ?
C11A C10A Zr1A 74.6(9) . . ?
C9A C10A Zr1A 75.7(8) . . ?
C11A C10A H10A 126.0 . . ?
C9A C10A H10A 126.0 . . ?
Zr1A C10A H10A 115.8 . . ?
C10A C11A C12A 108.0 . . ?
C10A C11A Zr1A 73.0(8) . . ?
C12A C11A Zr1A 76.4(7) . . ?
C10A C11A H11A 126.0 . . ?
C12A C11A H11A 126.0 . . ?
Zr1A C11A H11A 116.7 . . ?
C13A C12A C11A 108.0 . . ?
C13A C12A Zr1A 74.9(8) . . ?
C11A C12A Zr1A 71.7(7) . . ?
C13A C12A H12A 126.0 . . ?
C11A C12A H12A 126.0 . . ?
Zr1A C12A H12A 119.2 . . ?
C12A C13A C9A 107.9 . . ?
C12A C13A Zr1A 73.7(9) . . ?
C9A C13A Zr1A 72.2(8) . . ?
C12A C13A H13A 126.0 . . ?
C9A C13A H13A 126.0 . . ?
Zr1A C13A H13A 119.9 . . ?
N1A C14A H14A 109.5 . . ?
N1A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
N1A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
N1A C15A H15A 109.5 . . ?
N1A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
N1A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
Si1A C16A H16A 109.5 . . ?
Si1A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
Si1A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
Si1A C17A H17A 109.5 . . ?
Si1A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
Si1A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
Si1A C18A H18A 109.5 . . ?
Si1A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
Si1A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
Si2A C19A H19A 109.5 . . ?
Si2A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
Si2A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
Si2A C20A H20A 109.5 . . ?
Si2A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
Si2A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
Si2A C21A H21A 109.5 . . ?
Si2A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
Si2A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C26A C22A C23A 108.0 . . ?
C26A C22A Zr2A 72.43(19) . . ?
C23A C22A Zr2A 74.97(19) . . ?
C26A C22A H22A 126.0 . . ?
C23A C22A H22A 126.0 . . ?
Zr2A C22A H22A 118.5 . . ?
C24A C23A C22A 108.0 . . ?
C24A C23A Zr2A 73.19(18) . . ?
C22A C23A Zr2A 73.13(19) . . ?
C24A C23A H23A 126.0 . . ?
C22A C23A H23A 126.0 . . ?
Zr2A C23A H23A 119.5 . . ?
C23A C24A C25A 108.0 . . ?
C23A C24A Zr2A 74.94(19) . . ?
C25A C24A Zr2A 72.4(2) . . ?
C23A C24A H24A 126.0 . . ?
C25A C24A H24A 126.0 . . ?
Zr2A C24A H24A 118.6 . . ?
C26A C25A C24A 108.0 . . ?
C26A C25A Zr2A 73.73(19) . . ?
C24A C25A Zr2A 75.33(19) . . ?
C26A C25A H25A 126.0 . . ?
C24A C25A H25A 126.0 . . ?
Zr2A C25A H25A 117.0 . . ?
C25A C26A C22A 108.0 . . ?
C25A C26A Zr2A 73.76(19) . . ?
C22A C26A Zr2A 75.30(19) . . ?
C25A C26A H26A 126.0 . . ?
C22A C26A H26A 126.0 . . ?
Zr2A C26A H26A 117.0 . . ?
C28A C27A C31A 108.0 . . ?
C28A C27A Zr2A 74.3(2) . . ?
C31A C27A Zr2A 73.6(3) . . ?
C28A C27A H27A 126.0 . . ?
C31A C27A H27A 126.0 . . ?
Zr2A C27A H27A 118.0 . . ?
C27A C28A C29A 108.0 . . ?
C27A C28A Zr2A 74.1(2) . . ?
C29A C28A Zr2A 73.8(3) . . ?
C27A C28A H28A 126.0 . . ?
C29A C28A H28A 126.0 . . ?
Zr2A C28A H28A 118.1 . . ?
C30A C29A C28A 108.0 . . ?
C30A C29A Zr2A 73.7(2) . . ?
C28A C29A Zr2A 74.5(3) . . ?
C30A C29A H29A 126.0 . . ?
C28A C29A H29A 126.0 . . ?
Zr2A C29A H29A 117.7 . . ?
C29A C30A C31A 108.0 . . ?
C29A C30A Zr2A 74.5(2) . . ?
C31A C30A Zr2A 74.2(2) . . ?
C29A C30A H30A 126.0 . . ?
C31A C30A H30A 126.0 . . ?
Zr2A C30A H30A 117.3 . . ?
C27A C31A C30A 108.0 . . ?
C27A C31A Zr2A 74.6(3) . . ?
C30A C31A Zr2A 73.9(3) . . ?
C27A C31A H31A 126.0 . . ?
C30A C31A H31A 126.0 . . ?
Zr2A C31A H31A 117.5 . . ?
N2A C32A H32A 109.5 . . ?
N2A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
N2A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
N2A C33A H33A 109.5 . . ?
N2A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
N2A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N1B Zr1B C1B 99.1(17) . . ?
N1B Zr1B C6B 132.8(16) . . ?
C1B Zr1B C6B 111.5(6) . . ?
N1B Zr1B C7B 125.3(11) . . ?
C1B Zr1B C7B 84.1(10) . . ?
C6B Zr1B C7B 32.9(3) . . ?
N1B Zr1B C5B 101.8(16) . . ?
C1B Zr1B C5B 138.0(12) . . ?
C6B Zr1B C5B 32.8(3) . . ?
C7B Zr1B C5B 54.2(4) . . ?
N1B Zr1B C8B 92.8(11) . . ?
C1B Zr1B C8B 89.5(17) . . ?
C6B Zr1B C8B 54.0(3) . . ?
C7B Zr1B C8B 32.49(19) . . ?
C5B Zr1B C8B 53.6(3) . . ?
N1B Zr1B C4B 79.9(14) . . ?
C1B Zr1B C4B 120.3(19) . . ?
C6B Zr1B C4B 53.9(3) . . ?
C7B Zr1B C4B 53.7(3) . . ?
C5B Zr1B C4B 32.3(2) . . ?
C8B Zr1B C4B 32.12(18) . . ?
N1B Zr1B C13B 126.5(9) . . ?
C1B Zr1B C13B 98(2) . . ?
C6B Zr1B C13B 85.0(6) . . ?
C7B Zr1B C13B 106.7(5) . . ?
C5B Zr1B C13B 98.5(6) . . ?
C8B Zr1B C13B 137.7(5) . . ?
C4B Zr1B C13B 130.8(6) . . ?
N1B Zr1B C12B 103.6(12) . . ?
C1B Zr1B C12B 80(2) . . ?
C6B Zr1B C12B 116.1(5) . . ?
C7B Zr1B C12B 130.4(6) . . ?
C5B Zr1B C12B 128.5(5) . . ?
C8B Zr1B C12B 161.7(6) . . ?
C4B Zr1B C12B 158.8(5) . . ?
C13B Zr1B C12B 31.9(3) . . ?
N1B Zr1B C9B 108.5(8) . . ?
C1B Zr1B C9B 129(2) . . ?
C6B Zr1B C9B 79.4(5) . . ?
C7B Zr1B C9B 111.0(5) . . ?
C5B Zr1B C9B 77.1(5) . . ?
C8B Zr1B C9B 129.6(5) . . ?
C4B Zr1B C9B 106.4(5) . . ?
C13B Zr1B C9B 31.8(3) . . ?
C12B Zr1B C9B 52.5(4) . . ?
N1B Zr1B C11B 75.0(10) . . ?
C1B Zr1B C11B 98.0(15) . . ?
C6B Zr1B C11B 131.5(5) . . ?
C7B Zr1B C11B 159.2(5) . . ?
C5B Zr1B C11B 122.5(5) . . ?
C8B Zr1B C11B 166.6(5) . . ?
C4B Zr1B C11B 136.9(6) . . ?
C13B Zr1B C11B 52.5(5) . . ?
C12B Zr1B C11B 31.7(3) . . ?
C9B Zr1B C11B 52.2(4) . . ?
N1B Zr1B C10B 78.1(8) . . ?
C1B Zr1B C10B 128.9(17) . . ?
C6B Zr1B C10B 106.1(5) . . ?
C7B Zr1B C10B 139.0(5) . . ?
C5B Zr1B C10B 91.1(5) . . ?
C8B Zr1B C10B 141.3(5) . . ?
C4B Zr1B C10B 109.4(5) . . ?
C13B Zr1B C10B 52.4(4) . . ?
C12B Zr1B C10B 52.3(5) . . ?
C9B Zr1B C10B 31.5(3) . . ?
C11B Zr1B C10B 31.4(3) . . ?
N2B Zr2B C3B 98.5(12) . . ?
N2B Zr2B C22B 134.17(19) . . ?
C3B Zr2B C22B 94.7(14) . . ?
N2B Zr2B C23B 108.21(19) . . ?
C3B Zr2B C23B 79.8(11) . . ?
C22B Zr2B C23B 32.37(9) . . ?
N2B Zr2B C26B 117.47(19) . . ?
C3B Zr2B C26B 127.0(14) . . ?
C22B Zr2B C26B 32.35(9) . . ?
C23B Zr2B C26B 53.57(14) . . ?
N2B Zr2B C25B 86.17(19) . . ?
C3B Zr2B C25B 131.5(9) . . ?
C22B Zr2B C25B 53.52(14) . . ?
C23B Zr2B C25B 53.49(14) . . ?
C26B Zr2B C25B 32.30(9) . . ?
N2B Zr2B C24B 80.88(19) . . ?
C3B Zr2B C24B 100.5(7) . . ?
C22B Zr2B C24B 53.54(14) . . ?
C23B Zr2B C24B 32.29(9) . . ?
C26B Zr2B C24B 53.51(14) . . ?
C25B Zr2B C24B 32.27(9) . . ?
N2B Zr2B C30B 81.9(2) . . ?
C3B Zr2B C30B 120.0(9) . . ?
C22B Zr2B C30B 127.3(2) . . ?
C23B Zr2B C30B 157.0(2) . . ?
C26B Zr2B C30B 103.4(2) . . ?
C25B Zr2B C30B 108.40(19) . . ?
C24B Zr2B C30B 137.75(18) . . ?
N2B Zr2B C31B 92.2(2) . . ?
C3B Zr2B C31B 89.1(8) . . ?
C22B Zr2B C31B 131.81(19) . . ?
C23B Zr2B C31B 157.86(18) . . ?
C26B Zr2B C31B 124.2(2) . . ?
C25B Zr2B C31B 139.16(19) . . ?
C24B Zr2B C31B 168.85(18) . . ?
C30B Zr2B C31B 31.57(11) . . ?
N2B Zr2B C29B 105.4(2) . . ?
C3B Zr2B C29B 134.0(3) . . ?
C22B Zr2B C29B 95.9(2) . . ?
C23B Zr2B C29B 126.5(2) . . ?
C26B Zr2B C29B 74.2(2) . . ?
C25B Zr2B C29B 89.3(2) . . ?
C24B Zr2B C29B 121.5(2) . . ?
C30B Zr2B C29B 31.36(12) . . ?
C31B Zr2B C29B 51.83(18) . . ?
N2B Zr2B C27B 123.4(2) . . ?
C3B Zr2B C27B 82.6(3) . . ?
C22B Zr2B C27B 101.67(19) . . ?
C23B Zr2B C27B 127.25(18) . . ?
C26B Zr2B C27B 104.8(2) . . ?
C25B Zr2B C27B 133.8(2) . . ?
C24B Zr2B C27B 155.1(2) . . ?
C30B Zr2B C27B 51.81(17) . . ?
C31B Zr2B C27B 31.28(11) . . ?
C29B Zr2B C27B 51.45(17) . . ?
N2B Zr2B C28B 133.3(2) . . ?
C3B Zr2B C28B 107.9(5) . . ?
C22B Zr2B C28B 82.0(2) . . ?
C23B Zr2B C28B 113.9(2) . . ?
C26B Zr2B C28B 75.4(2) . . ?
C25B Zr2B C28B 102.8(2) . . ?
C24B Zr2B C28B 128.8(2) . . ?
C30B Zr2B C28B 51.60(17) . . ?
C31B Zr2B C28B 51.53(17) . . ?
C29B Zr2B C28B 31.01(11) . . ?
C27B Zr2B C28B 30.95(11) . . ?
C18B Si1B C1B 116(2) . . ?
C18B Si1B C17B 114.1(12) . . ?
C1B Si1B C17B 110(3) . . ?
C18B Si1B C16B 99.9(12) . . ?
C1B Si1B C16B 109.8(16) . . ?
C17B Si1B C16B 105.8(8) . . ?
C19B Si2B C20B 105.1(6) . . ?
C19B Si2B C21B 109.4(9) . . ?
C20B Si2B C21B 109.6(7) . . ?
C19B Si2B C3B 111.2(13) . . ?
C20B Si2B C3B 109.5(17) . . ?
C21B Si2B C3B 111.9(10) . . ?
C14B N1B C15B 107.0(9) . . ?
C14B N1B Zr1B 119.3(14) . . ?
C15B N1B Zr1B 132.9(15) . . ?
C33B N2B C32B 110.2(7) . . ?
C33B N2B Zr2B 135.0(5) . . ?
C32B N2B Zr2B 113.7(5) . . ?
C2B C1B Si1B 115.0(16) . . ?
C2B C1B Zr1B 122.0(16) . . ?
Si1B C1B Zr1B 123.0(7) . . ?
C3B C2B C1B 177(4) . . ?
C2B C3B Si2B 109.7(16) . . ?
C2B C3B Zr2B 121.9(15) . . ?
Si2B C3B Zr2B 128.4(5) . . ?
C8B C4B C5B 108.0 . . ?
C8B C4B Zr1B 73.5(5) . . ?
C5B C4B Zr1B 72.3(7) . . ?
C8B C4B H4B 126.0 . . ?
C5B C4B H4B 126.0 . . ?
Zr1B C4B H4B 120.0 . . ?
C4B C5B C6B 108.0 . . ?
C4B C5B Zr1B 75.4(6) . . ?
C6B C5B Zr1B 72.2(7) . . ?
C4B C5B H5B 126.0 . . ?
C6B C5B H5B 126.0 . . ?
Zr1B C5B H5B 118.3 . . ?
C7B C6B C5B 108.0 . . ?
C7B C6B Zr1B 74.2(6) . . ?
C5B C6B Zr1B 75.0(6) . . ?
C7B C6B H6B 126.0 . . ?
C5B C6B H6B 126.0 . . ?
Zr1B C6B H6B 116.9 . . ?
C6B C7B C8B 108.0 . . ?
C6B C7B Zr1B 72.9(6) . . ?
C8B C7B Zr1B 75.5(6) . . ?
C6B C7B H7B 126.0 . . ?
C8B C7B H7B 126.0 . . ?
Zr1B C7B H7B 117.6 . . ?
C4B C8B C7B 108.0 . . ?
C4B C8B Zr1B 74.4(6) . . ?
C7B C8B Zr1B 72.0(7) . . ?
C4B C8B H8B 126.0 . . ?
C7B C8B H8B 126.0 . . ?
Zr1B C8B H8B 119.5 . . ?
C10B C9B C13B 108.1 . . ?
C10B C9B Zr1B 75.0(8) . . ?
C13B C9B Zr1B 73.2(8) . . ?
C10B C9B H9B 126.0 . . ?
C13B C9B H9B 126.0 . . ?
Zr1B C9B H9B 117.8 . . ?
C11B C10B C9B 107.9 . . ?
C11B C10B Zr1B 73.8(8) . . ?
C9B C10B Zr1B 73.5(8) . . ?
C11B C10B H10B 126.0 . . ?
C9B C10B H10B 126.0 . . ?
Zr1B C10B H10B 118.6 . . ?
C10B C11B C12B 108.0 . . ?
C10B C11B Zr1B 74.8(8) . . ?
C12B C11B Zr1B 73.1(7) . . ?
C10B C11B H11B 126.0 . . ?
C12B C11B H11B 126.0 . . ?
Zr1B C11B H11B 118.1 . . ?
C13B C12B C11B 108.0 . . ?
C13B C12B Zr1B 73.9(8) . . ?
C11B C12B Zr1B 75.2(8) . . ?
C13B C12B H12B 126.0 . . ?
C11B C12B H12B 126.0 . . ?
Zr1B C12B H12B 117.0 . . ?
C12B C13B C9B 108.0 . . ?
C12B C13B Zr1B 74.2(9) . . ?
C9B C13B Zr1B 75.0(8) . . ?
C12B C13B H13B 126.0 . . ?
C9B C13B H13B 126.0 . . ?
Zr1B C13B H13B 116.8 . . ?
N1B C14B H14D 109.5 . . ?
N1B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
N1B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N1B C15B H15D 109.5 . . ?
N1B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
N1B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
Si1B C16B H16D 109.5 . . ?
Si1B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
Si1B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
Si1B C17B H17D 109.5 . . ?
Si1B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
Si1B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
Si1B C18B H18D 109.5 . . ?
Si1B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
Si1B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
Si2B C19B H19D 109.5 . . ?
Si2B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
Si2B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
Si2B C20B H20D 109.5 . . ?
Si2B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
Si2B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
Si2B C21B H21D 109.5 . . ?
Si2B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
Si2B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C26B C22B C23B 108.0 . . ?
C26B C22B Zr2B 73.97(18) . . ?
C23B C22B Zr2B 73.94(18) . . ?
C26B C22B H22B 126.0 . . ?
C23B C22B H22B 126.0 . . ?
Zr2B C22B H22B 118.0 . . ?
C24B C23B C22B 108.0 . . ?
C24B C23B Zr2B 74.08(18) . . ?
C22B C23B Zr2B 73.69(19) . . ?
C24B C23B H23B 126.0 . . ?
C22B C23B H23B 126.0 . . ?
Zr2B C23B H23B 118.2 . . ?
C23B C24B C25B 108.0 . . ?
C23B C24B Zr2B 73.63(18) . . ?
C25B C24B Zr2B 73.86(18) . . ?
C23B C24B H24B 126.0 . . ?
C25B C24B H24B 126.0 . . ?
Zr2B C24B H24B 118.4 . . ?
C26B C25B C24B 108.0 . . ?
C26B C25B Zr2B 73.65(19) . . ?
C24B C25B Zr2B 73.87(17) . . ?
C26B C25B H25B 126.0 . . ?
C24B C25B H25B 126.0 . . ?
Zr2B C25B H25B 118.4 . . ?
C22B C26B C25B 108.0 . . ?
C22B C26B Zr2B 73.68(17) . . ?
C25B C26B Zr2B 74.05(18) . . ?
C22B C26B H26B 126.0 . . ?
C25B C26B H26B 126.0 . . ?
Zr2B C26B H26B 118.2 . . ?
C28B C27B C31B 108.0 . . ?
C28B C27B Zr2B 75.2(2) . . ?
C31B C27B Zr2B 72.9(2) . . ?
C28B C27B H27B 126.0 . . ?
C31B C27B H27B 126.0 . . ?
Zr2B C27B H27B 117.9 . . ?
C27B C28B C29B 108.0 . . ?
C27B C28B Zr2B 73.8(2) . . ?
C29B C28B Zr2B 73.5(3) . . ?
C27B C28B H28B 126.0 . . ?
C29B C28B H28B 126.0 . . ?
Zr2B C28B H28B 118.6 . . ?
C30B C29B C28B 108.0 . . ?
C30B C29B Zr2B 73.0(2) . . ?
C28B C29B Zr2B 75.5(3) . . ?
C30B C29B H29B 126.0 . . ?
C28B C29B H29B 126.0 . . ?
Zr2B C29B H29B 117.5 . . ?
C29B C30B C31B 108.0 . . ?
C29B C30B Zr2B 75.7(2) . . ?
C31B C30B Zr2B 74.4(3) . . ?
C29B C30B H30B 126.0 . . ?
C31B C30B H30B 126.0 . . ?
Zr2B C30B H30B 116.0 . . ?
C27B C31B C30B 108.0 . . ?
C27B C31B Zr2B 75.9(2) . . ?
C30B C31B Zr2B 74.0(3) . . ?
C27B C31B H31B 126.0 . . ?
C30B C31B H31B 126.0 . . ?
Zr2B C31B H31B 116.3 . . ?
N2B C32B H32D 109.5 . . ?
N2B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
N2B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
N2B C33B H33D 109.5 . . ?
N2B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
N2B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?

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
C18A Si1A C1A C2A -152(4) . . . . ?
C17A Si1A C1A C2A 98(5) . . . . ?
C16A Si1A C1A C2A -24(6) . . . . ?
C18A Si1A C1A Zr1A 30(5) . . . . ?
C17A Si1A C1A Zr1A -80(4) . . . . ?
C16A Si1A C1A Zr1A 158(3) . . . . ?
C19A Si2A C3A C2A -45(4) . . . . ?
C20A Si2A C3A C2A 73(4) . . . . ?
C21A Si2A C3A C2A -169(3) . . . . ?
C19A Si2A C3A Zr2A 133(2) . . . . ?
C20A Si2A C3A Zr2A -109(3) . . . . ?
C21A Si2A C3A Zr2A 9(4) . . . . ?
C8A C4A C5A C6A 0.0 . . . . ?
Zr1A C4A C5A C6A -68.6(6) . . . . ?
C8A C4A C5A Zr1A 68.6(6) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
Zr1A C5A C6A C7A -66.9(6) . . . . ?
C4A C5A C6A Zr1A 66.9(6) . . . . ?
C5A C6A C7A C8A 0.0 . . . . ?
Zr1A C6A C7A C8A -65.9(6) . . . . ?
C5A C6A C7A Zr1A 65.9(6) . . . . ?
C5A C4A C8A C7A 0.0 . . . . ?
Zr1A C4A C8A C7A 68.7(7) . . . . ?
C5A C4A C8A Zr1A -68.7(7) . . . . ?
C6A C7A C8A C4A 0.0 . . . . ?
Zr1A C7A C8A C4A -67.1(6) . . . . ?
C6A C7A C8A Zr1A 67.0(6) . . . . ?
C13A C9A C10A C11A 0.0 . . . . ?
Zr1A C9A C10A C11A -68.3(9) . . . . ?
C13A C9A C10A Zr1A 68.3(9) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
Zr1A C10A C11A C12A -69.0(7) . . . . ?
C9A C10A C11A Zr1A 69.0(7) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
Zr1A C11A C12A C13A -66.7(8) . . . . ?
C10A C11A C12A Zr1A 66.7(8) . . . . ?
C11A C12A C13A C9A 0.0 . . . . ?
Zr1A C12A C13A C9A -64.6(7) . . . . ?
C11A C12A C13A Zr1A 64.6(7) . . . . ?
C10A C9A C13A C12A 0.0 . . . . ?
Zr1A C9A C13A C12A 65.5(8) . . . . ?
C10A C9A C13A Zr1A -65.5(8) . . . . ?
C26A C22A C23A C24A 0.0 . . . . ?
Zr2A C22A C23A C24A -65.41(19) . . . . ?
C26A C22A C23A Zr2A 65.4(2) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
Zr2A C23A C24A C25A -65.4(2) . . . . ?
C22A C23A C24A Zr2A 65.4(2) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
Zr2A C24A C25A C26A -67.06(19) . . . . ?
C23A C24A C25A Zr2A 67.06(19) . . . . ?
C24A C25A C26A C22A 0.0 . . . . ?
Zr2A C25A C26A C22A -68.1(2) . . . . ?
C24A C25A C26A Zr2A 68.1(2) . . . . ?
C23A C22A C26A C25A 0.0 . . . . ?
Zr2A C22A C26A C25A 67.10(19) . . . . ?
C23A C22A C26A Zr2A -67.10(19) . . . . ?
C31A C27A C28A C29A 0.0 . . . . ?
Zr2A C27A C28A C29A -66.5(3) . . . . ?
C31A C27A C28A Zr2A 66.5(3) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
Zr2A C28A C29A C30A -66.7(2) . . . . ?
C27A C28A C29A Zr2A 66.7(2) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
Zr2A C29A C30A C31A -67.3(3) . . . . ?
C28A C29A C30A Zr2A 67.3(3) . . . . ?
C28A C27A C31A C30A 0.0 . . . . ?
Zr2A C27A C31A C30A 66.9(2) . . . . ?
C28A C27A C31A Zr2A -66.9(2) . . . . ?
C29A C30A C31A C27A 0.0 . . . . ?
Zr2A C30A C31A C27A -67.4(3) . . . . ?
C29A C30A C31A Zr2A 67.4(3) . . . . ?
C18B Si1B C1B C2B -142(4) . . . . ?
C17B Si1B C1B C2B 86(5) . . . . ?
C16B Si1B C1B C2B -30(6) . . . . ?
C18B Si1B C1B Zr1B 34(5) . . . . ?
C17B Si1B C1B Zr1B -98(4) . . . . ?
C16B Si1B C1B Zr1B 146(3) . . . . ?
C19B Si2B C3B C2B -39(4) . . . . ?
C20B Si2B C3B C2B 76(4) . . . . ?
C21B Si2B C3B C2B -162(3) . . . . ?
C19B Si2B C3B Zr2B 140(3) . . . . ?
C20B Si2B C3B Zr2B -105(3) . . . . ?
C21B Si2B C3B Zr2B 17(4) . . . . ?
C8B C4B C5B C6B 0.0 . . . . ?
Zr1B C4B C5B C6B -65.4(6) . . . . ?
C8B C4B C5B Zr1B 65.4(6) . . . . ?
C4B C5B C6B C7B 0.0 . . . . ?
Zr1B C5B C6B C7B -67.5(6) . . . . ?
C4B C5B C6B Zr1B 67.5(6) . . . . ?
C5B C6B C7B C8B 0.0 . . . . ?
Zr1B C6B C7B C8B -68.0(6) . . . . ?
C5B C6B C7B Zr1B 68.0(6) . . . . ?
C5B C4B C8B C7B 0.0 . . . . ?
Zr1B C4B C8B C7B 64.6(7) . . . . ?
C5B C4B C8B Zr1B -64.6(7) . . . . ?
C6B C7B C8B C4B 0.0 . . . . ?
Zr1B C7B C8B C4B -66.2(6) . . . . ?
C6B C7B C8B Zr1B 66.2(6) . . . . ?
C13B C9B C10B C11B 0.0 . . . . ?
Zr1B C9B C10B C11B -66.3(8) . . . . ?
C13B C9B C10B Zr1B 66.3(8) . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
Zr1B C10B C11B C12B -66.1(7) . . . . ?
C9B C10B C11B Zr1B 66.1(7) . . . . ?
C10B C11B C12B C13B 0.0 . . . . ?
Zr1B C11B C12B C13B -67.2(8) . . . . ?
C10B C11B C12B Zr1B 67.2(8) . . . . ?
C11B C12B C13B C9B 0.0 . . . . ?
Zr1B C12B C13B C9B -68.0(7) . . . . ?
C11B C12B C13B Zr1B 68.0(7) . . . . ?
C10B C9B C13B C12B 0.0 . . . . ?
Zr1B C9B C13B C12B 67.5(9) . . . . ?
C10B C9B C13B Zr1B -67.5(9) . . . . ?
C26B C22B C23B C24B 0.0 . . . . ?
Zr2B C22B C23B C24B -66.69(18) . . . . ?
C26B C22B C23B Zr2B 66.69(18) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
Zr2B C23B C24B C25B -66.43(19) . . . . ?
C22B C23B C24B Zr2B 66.43(19) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
Zr2B C24B C25B C26B -66.28(19) . . . . ?
C23B C24B C25B Zr2B 66.27(19) . . . . ?
C23B C22B C26B C25B 0.0 . . . . ?
Zr2B C22B C26B C25B 66.67(19) . . . . ?
C23B C22B C26B Zr2B -66.67(19) . . . . ?
C24B C25B C26B C22B 0.0 . . . . ?
Zr2B C25B C26B C22B -66.42(17) . . . . ?
C24B C25B C26B Zr2B 66.42(17) . . . . ?
C31B C27B C28B C29B 0.0 . . . . ?
Zr2B C27B C28B C29B -66.0(3) . . . . ?
C31B C27B C28B Zr2B 66.0(3) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
Zr2B C28B C29B C30B -66.3(2) . . . . ?
C27B C28B C29B Zr2B 66.3(2) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
Zr2B C29B C30B C31B -68.0(3) . . . . ?
C28B C29B C30B Zr2B 68.0(3) . . . . ?
C28B C27B C31B C30B 0.0 . . . . ?
Zr2B C27B C31B C30B 67.6(3) . . . . ?
C28B C27B C31B Zr2B -67.6(3) . . . . ?
C29B C30B C31B C27B 0.0 . . . . ?
Zr2B C30B C31B C27B -68.9(2) . . . . ?
C29B C30B C31B Zr2B 68.9(2) . . . . ?

_refine_diff_density_max         3.645
_refine_diff_density_min         -1.871
_refine_diff_density_rms         0.085

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AX1777
_database_code_depnum_ccdc_archive 'CCDC 2069778'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H40 Si2 Zr2'
_chemical_formula_weight         627.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4309(6)
_cell_length_b                   8.6096(6)
_cell_length_c                   10.3197(8)
_cell_angle_alpha                89.1575(17)
_cell_angle_beta                 78.2307(18)
_cell_angle_gamma                74.7766(17)
_cell_volume                     706.99(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      4.38
_cell_measurement_theta_max      66.59

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             322
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    6.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         microfocus
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            15302
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         5.329
_diffrn_reflns_theta_max         66.646
_diffrn_reflns_theta_full        66.646
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2475
_reflns_number_gt                2467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+0.5415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2475
_refine_ls_number_parameters     163
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.3178(12) 0.1414(10) 0.6323(8) 0.0202(9) Uani 0.5 1 d D . P A 1
H1A H 0.251(7) 0.085(7) 0.594(6) 0.024 Uiso 0.5 1 d D U P B 1
H1B H 0.347(8) 0.234(5) 0.589(6) 0.024 Uiso 0.5 1 d D U P C 1
Si1A Si 0.1632(13) 0.2778(9) 0.7682(9) 0.0226(11) Uani 0.5 1 d D . P A 1
C4A C 0.2444(12) 0.4093(10) 0.8671(8) 0.0341(6) Uani 0.5 1 d D . P A 1
H4A1 H 0.321398 0.458914 0.807174 0.051 Uiso 0.5 1 calc R U P A 1
H4A2 H 0.149968 0.493726 0.916048 0.051 Uiso 0.5 1 calc R U P A 1
H4A3 H 0.304157 0.343932 0.929596 0.051 Uiso 0.5 1 calc R U P A 1
C5A C 0.0173(14) 0.1867(12) 0.8875(12) 0.0341(6) Uani 0.5 1 d D . P A 1
H5A1 H -0.027444 0.117010 0.838718 0.051 Uiso 0.5 1 calc R U P A 1
H5A2 H 0.078528 0.122758 0.949932 0.051 Uiso 0.5 1 calc R U P A 1
H5A3 H -0.075661 0.272552 0.936384 0.051 Uiso 0.5 1 calc R U P A 1
C6A C 0.0005(10) 0.4155(9) 0.6882(8) 0.0341(6) Uani 0.5 1 d D . P A 1
H6A1 H 0.055583 0.475720 0.620177 0.051 Uiso 0.5 1 calc R U P A 1
H6A2 H -0.057967 0.351377 0.647354 0.051 Uiso 0.5 1 calc R U P A 1
H6A3 H -0.080727 0.491055 0.755571 0.051 Uiso 0.5 1 calc R U P A 1
C2 C 0.3593(7) 0.1325(6) 0.5445(5) 0.0202(9) Uani 0.5 1 d . . P A 2
C3 C 0.3206(11) 0.1447(10) 0.6724(6) 0.0202(9) Uani 0.5 1 d D . P A 2
Si1B Si 0.1504(14) 0.2870(10) 0.7874(9) 0.0308(16) Uani 0.5 1 d D . P A 2
C4B C 0.2613(12) 0.3789(11) 0.8921(9) 0.0341(6) Uani 0.5 1 d D . P A 2
H4B1 H 0.178481 0.456938 0.956666 0.051 Uiso 0.5 1 calc R U P A 2
H4B2 H 0.327240 0.294176 0.938927 0.051 Uiso 0.5 1 calc R U P A 2
H4B3 H 0.336356 0.433614 0.835621 0.051 Uiso 0.5 1 calc R U P A 2
C5B C 0.0356(14) 0.1582(12) 0.8943(12) 0.0341(6) Uani 0.5 1 d D . P A 2
H5B1 H -0.057647 0.226685 0.958513 0.051 Uiso 0.5 1 calc R U P A 2
H5B2 H -0.008540 0.095151 0.839019 0.051 Uiso 0.5 1 calc R U P A 2
H5B3 H 0.112620 0.085160 0.941496 0.051 Uiso 0.5 1 calc R U P A 2
C6B C 0.0321(10) 0.4507(9) 0.6934(8) 0.0341(6) Uani 0.5 1 d D . P A 2
H6B1 H -0.057913 0.525384 0.755754 0.051 Uiso 0.5 1 calc R U P A 2
H6B2 H 0.109210 0.509196 0.644693 0.051 Uiso 0.5 1 calc R U P A 2
H6B3 H -0.016537 0.402690 0.630891 0.051 Uiso 0.5 1 calc R U P A 2
C7 C 0.4025(4) -0.2975(4) 0.6079(3) 0.0287(6) Uani 1 1 d . . . . .
H7 H 0.381031 -0.309546 0.522284 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2915(4) -0.2003(4) 0.7144(3) 0.0288(6) Uani 1 1 d . . . . .
H8 H 0.181676 -0.135382 0.713153 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3708(4) -0.2157(4) 0.8222(3) 0.0324(7) Uani 1 1 d . . . . .
H9 H 0.325163 -0.161650 0.906521 0.039 Uiso 1 1 calc R U . . .
C10 C 0.5299(4) -0.3252(4) 0.7838(3) 0.0326(7) Uani 1 1 d . . . . .
H10 H 0.609186 -0.360091 0.838676 0.039 Uiso 1 1 calc R U . . .
C11 C 0.5521(4) -0.3744(3) 0.6511(3) 0.0317(6) Uani 1 1 d . . . . .
H11 H 0.649399 -0.445997 0.599523 0.038 Uiso 1 1 calc R U . . .
C12 C 0.8413(4) -0.1006(4) 0.6650(4) 0.0358(7) Uani 1 1 d . . . . .
H12 H 0.924514 -0.188638 0.616946 0.043 Uiso 1 1 calc R U . . .
C13 C 0.7840(4) 0.0549(4) 0.6177(3) 0.0287(6) Uani 1 1 d . . . . .
H13 H 0.823870 0.090257 0.532628 0.034 Uiso 1 1 calc R U . . .
C14 C 0.6582(4) 0.1481(4) 0.7181(3) 0.0273(6) Uani 1 1 d . . . . .
H14 H 0.597772 0.257174 0.712944 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6376(4) 0.0502(4) 0.8282(3) 0.0339(7) Uani 1 1 d . . . . .
H15 H 0.559661 0.081037 0.909873 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7533(5) -0.1010(4) 0.7948(4) 0.0393(8) Uani 1 1 d . . . . .
H16 H 0.769013 -0.189175 0.851599 0.047 Uiso 1 1 calc R U . . .
Zr1 Zr 0.54155(2) -0.07843(2) 0.64891(2) 0.02226(13) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 Si1A 1.882(8) . ?
C1 Zr1 2.328(8) . ?
C1 H1A 0.97(2) . ?
C1 H1B 0.97(2) . ?
Si1A C5A 1.872(8) . ?
Si1A C4A 1.876(7) . ?
Si1A C6A 1.883(7) . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C5A H5A1 0.9800 . ?
C5A H5A2 0.9800 . ?
C5A H5A3 0.9800 . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6A H6A3 0.9800 . ?
C2 C3 1.292(8) . ?
C2 Zr1 2.010(5) 2_656 ?
C2 Zr1 2.444(5) . ?
C3 Si1B 1.842(8) . ?
C3 Zr1 2.274(8) . ?
Si1B C5B 1.864(8) . ?
Si1B C4B 1.869(8) . ?
Si1B C6B 1.880(8) . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C5B H5B1 0.9800 . ?
C5B H5B2 0.9800 . ?
C5B H5B3 0.9800 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7 C8 1.407(4) . ?
C7 C11 1.417(5) . ?
C7 Zr1 2.549(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(5) . ?
C8 Zr1 2.561(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(5) . ?
C9 Zr1 2.539(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(5) . ?
C10 Zr1 2.535(3) . ?
C10 H10 0.9500 . ?
C11 Zr1 2.526(3) . ?
C11 H11 0.9500 . ?
C12 C16 1.394(5) . ?
C12 C13 1.414(4) . ?
C12 Zr1 2.523(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(5) . ?
C13 Zr1 2.560(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.414(4) . ?
C14 Zr1 2.572(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(5) . ?
C15 Zr1 2.539(3) . ?
C15 H15 0.9500 . ?
C16 Zr1 2.530(3) . ?
C16 H16 0.9500 . ?

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
Si1A C1 Zr1 128.9(4) . . ?
Si1A C1 H1A 105(4) . . ?
Zr1 C1 H1A 98(4) . . ?
Si1A C1 H1B 90(4) . . ?
Zr1 C1 H1B 116(4) . . ?
H1A C1 H1B 120(5) . . ?
C5A Si1A C4A 107.5(6) . . ?
C5A Si1A C1 117.5(6) . . ?
C4A Si1A C1 118.0(6) . . ?
C5A Si1A C6A 97.6(6) . . ?
C4A Si1A C6A 106.9(5) . . ?
C1 Si1A C6A 106.9(6) . . ?
Si1A C4A H4A1 109.5 . . ?
Si1A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
Si1A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
Si1A C5A H5A1 109.5 . . ?
Si1A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
Si1A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
Si1A C6A H6A1 109.5 . . ?
Si1A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
Si1A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C3 C2 Zr1 168.7(5) . 2_656 ?
C3 C2 Zr1 67.0(4) . . ?
Zr1 C2 Zr1 101.8(2) 2_656 . ?
C2 C3 Si1B 131.6(6) . . ?
C2 C3 Zr1 81.5(5) . . ?
Si1B C3 Zr1 146.9(5) . . ?
C3 Si1B C5B 105.0(6) . . ?
C3 Si1B C4B 104.4(7) . . ?
C5B Si1B C4B 107.9(6) . . ?
C3 Si1B C6B 110.4(6) . . ?
C5B Si1B C6B 119.5(6) . . ?
C4B Si1B C6B 108.6(5) . . ?
Si1B C4B H4B1 109.5 . . ?
Si1B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
Si1B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
Si1B C5B H5B1 109.5 . . ?
Si1B C5B H5B2 109.5 . . ?
H5B1 C5B H5B2 109.5 . . ?
Si1B C5B H5B3 109.5 . . ?
H5B1 C5B H5B3 109.5 . . ?
H5B2 C5B H5B3 109.5 . . ?
Si1B C6B H6B1 109.5 . . ?
Si1B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
Si1B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C8 C7 C11 107.9(3) . . ?
C8 C7 Zr1 74.50(17) . . ?
C11 C7 Zr1 72.89(16) . . ?
C8 C7 H7 126.0 . . ?
C11 C7 H7 126.0 . . ?
Zr1 C7 H7 118.5 . . ?
C9 C8 C7 108.2(3) . . ?
C9 C8 Zr1 73.22(17) . . ?
C7 C8 Zr1 73.54(17) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Zr1 C8 H8 119.2 . . ?
C8 C9 C10 107.9(3) . . ?
C8 C9 Zr1 74.96(17) . . ?
C10 C9 Zr1 73.75(17) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Zr1 C9 H9 117.3 . . ?
C11 C10 C9 108.7(3) . . ?
C11 C10 Zr1 73.58(17) . . ?
C9 C10 Zr1 74.08(17) . . ?
C11 C10 H10 125.7 . . ?
C9 C10 H10 125.7 . . ?
Zr1 C10 H10 118.5 . . ?
C10 C11 C7 107.3(3) . . ?
C10 C11 Zr1 74.31(16) . . ?
C7 C11 Zr1 74.68(16) . . ?
C10 C11 H11 126.3 . . ?
C7 C11 H11 126.3 . . ?
Zr1 C11 H11 116.8 . . ?
C16 C12 C13 107.5(3) . . ?
C16 C12 Zr1 74.24(18) . . ?
C13 C12 Zr1 75.27(17) . . ?
C16 C12 H12 126.3 . . ?
C13 C12 H12 126.3 . . ?
Zr1 C12 H12 116.4 . . ?
C14 C13 C12 108.4(3) . . ?
C14 C13 Zr1 74.59(17) . . ?
C12 C13 Zr1 72.42(17) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
Zr1 C13 H13 119.0 . . ?
C13 C14 C15 107.6(3) . . ?
C13 C14 Zr1 73.66(17) . . ?
C15 C14 Zr1 72.66(17) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
Zr1 C14 H14 119.4 . . ?
C16 C15 C14 107.6(3) . . ?
C16 C15 Zr1 73.55(18) . . ?
C14 C15 Zr1 75.22(17) . . ?
C16 C15 H15 126.2 . . ?
C14 C15 H15 126.2 . . ?
Zr1 C15 H15 117.1 . . ?
C12 C16 C15 108.9(3) . . ?
C12 C16 Zr1 73.73(18) . . ?
C15 C16 Zr1 74.27(18) . . ?
C12 C16 H16 125.6 . . ?
C15 C16 H16 125.6 . . ?
Zr1 C16 H16 118.3 . . ?
C2 Zr1 C3 109.7(2) 2_656 . ?
C2 Zr1 C2 78.2(2) 2_656 . ?
C3 Zr1 C2 31.5(2) . . ?
C2 Zr1 C12 84.08(17) 2_656 . ?
C3 Zr1 C12 128.9(2) . . ?
C1 Zr1 C12 132.3(2) . . ?
C2 Zr1 C12 127.18(14) . . ?
C2 Zr1 C11 82.23(17) 2_656 . ?
C3 Zr1 C11 131.1(3) . . ?
C1 Zr1 C11 128.9(2) . . ?
C2 Zr1 C11 126.85(15) . . ?
C12 Zr1 C11 98.78(10) . . ?
C2 Zr1 C16 115.12(17) 2_656 . ?
C3 Zr1 C16 118.91(19) . . ?
C1 Zr1 C16 127.8(2) . . ?
C2 Zr1 C16 138.23(15) . . ?
C12 Zr1 C16 32.02(12) . . ?
C11 Zr1 C16 94.78(10) . . ?
C2 Zr1 C10 113.05(16) 2_656 . ?
C3 Zr1 C10 122.2(2) . . ?
C1 Zr1 C10 127.1(3) . . ?
C2 Zr1 C10 139.91(14) . . ?
C12 Zr1 C10 92.80(10) . . ?
C11 Zr1 C10 32.11(11) . . ?
C16 Zr1 C10 74.00(10) . . ?
C2 Zr1 C15 132.46(17) 2_656 . ?
C3 Zr1 C15 86.75(19) . . ?
C1 Zr1 C15 95.7(2) . . ?
C2 Zr1 C15 108.94(14) . . ?
C12 Zr1 C15 53.45(11) . . ?
C11 Zr1 C15 120.50(10) . . ?
C16 Zr1 C15 32.18(12) . . ?
C10 Zr1 C15 91.61(10) . . ?
C2 Zr1 C9 131.66(16) 2_656 . ?
C3 Zr1 C9 90.1(2) . . ?
C1 Zr1 C9 95.3(3) . . ?
C2 Zr1 C9 111.23(15) . . ?
C12 Zr1 C9 117.55(11) . . ?
C11 Zr1 C9 53.48(10) . . ?
C16 Zr1 C9 89.55(11) . . ?
C10 Zr1 C9 32.17(11) . . ?
C15 Zr1 C9 90.77(10) . . ?
C2 Zr1 C7 79.50(17) 2_656 . ?
C3 Zr1 C7 101.2(2) . . ?
C1 Zr1 C7 97.1(2) . . ?
C2 Zr1 C7 95.13(14) . . ?
C12 Zr1 C7 129.91(10) . . ?
C11 Zr1 C7 32.43(10) . . ?
C16 Zr1 C7 125.47(10) . . ?
C10 Zr1 C7 53.02(10) . . ?
C15 Zr1 C7 142.47(10) . . ?
C9 Zr1 C7 53.05(10) . . ?
C2 Zr1 C13 79.92(17) 2_656 . ?
C3 Zr1 C13 99.8(3) . . ?
C1 Zr1 C13 101.0(3) . . ?
C2 Zr1 C13 95.26(14) . . ?
C12 Zr1 C13 32.30(10) . . ?
C11 Zr1 C13 129.07(10) . . ?
C16 Zr1 C13 52.83(10) . . ?
C10 Zr1 C13 124.09(10) . . ?
C15 Zr1 C13 52.97(10) . . ?
C9 Zr1 C13 141.21(10) . . ?
C7 Zr1 C13 154.48(11) . . ?

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
Zr1 C1 Si1A C5A -65.3(9) . . . . ?
Zr1 C1 Si1A C4A 66.0(8) . . . . ?
Zr1 C1 Si1A C6A -173.6(5) . . . . ?
Zr1 C2 C3 Si1B 176(2) 2_656 . . . ?
Zr1 C2 C3 Si1B -177.6(11) . . . . ?
Zr1 C2 C3 Zr1 -6(3) 2_656 . . . ?
C2 C3 Si1B C5B 123.3(10) . . . . ?
Zr1 C3 Si1B C5B -52.4(13) . . . . ?
C2 C3 Si1B C4B -123.3(10) . . . . ?
Zr1 C3 Si1B C4B 61.0(12) . . . . ?
C2 C3 Si1B C6B -6.8(13) . . . . ?
Zr1 C3 Si1B C6B 177.5(8) . . . . ?
C11 C7 C8 C9 0.2(3) . . . . ?
Zr1 C7 C8 C9 -65.5(2) . . . . ?
C11 C7 C8 Zr1 65.8(2) . . . . ?
C7 C8 C9 C10 -1.2(3) . . . . ?
Zr1 C8 C9 C10 -67.0(2) . . . . ?
C7 C8 C9 Zr1 65.8(2) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
Zr1 C9 C10 C11 -66.0(2) . . . . ?
C8 C9 C10 Zr1 67.8(2) . . . . ?
C9 C10 C11 C7 -1.6(3) . . . . ?
Zr1 C10 C11 C7 -68.0(2) . . . . ?
C9 C10 C11 Zr1 66.3(2) . . . . ?
C8 C7 C11 C10 0.9(3) . . . . ?
Zr1 C7 C11 C10 67.7(2) . . . . ?
C8 C7 C11 Zr1 -66.8(2) . . . . ?
C16 C12 C13 C14 -1.3(3) . . . . ?
Zr1 C12 C13 C14 66.5(2) . . . . ?
C16 C12 C13 Zr1 -67.8(2) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
Zr1 C13 C14 C15 65.2(2) . . . . ?
C12 C13 C14 Zr1 -65.1(2) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
Zr1 C14 C15 C16 67.0(2) . . . . ?
C13 C14 C15 Zr1 -65.9(2) . . . . ?
C13 C12 C16 C15 2.0(3) . . . . ?
Zr1 C12 C16 C15 -66.5(2) . . . . ?
C13 C12 C16 Zr1 68.5(2) . . . . ?
C14 C15 C16 C12 -1.9(4) . . . . ?
Zr1 C15 C16 C12 66.2(2) . . . . ?
C14 C15 C16 Zr1 -68.1(2) . . . . ?

_refine_diff_density_max         1.595
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.111

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ks1520
_database_code_depnum_ccdc_archive 'CCDC 2069777'
loop_
_audit_author_name
_audit_author_address
'Anke Spannenberg'
;LIKAT
Germany
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H40 Si Zr2'
_chemical_formula_weight         647.18

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.3405(2)
_cell_length_b                   25.5764(6)
_cell_length_c                   14.2103(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.188(2)
_cell_angle_gamma                90
_cell_volume                     2983.54(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    24573
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      29.51

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   'LANA (Stoe & Cie, 2012)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54638
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.592
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7938
_reflns_number_gt                6546
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2012)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        X-AREA
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+0.0281P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7938
_refine_ls_number_parameters     365
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.0064(2) 0.21245(6) 0.52510(11) 0.0251(3) Uani 1 1 d D . . . .
H1A H 0.011(3) 0.2093(8) 0.4628(11) 0.038 Uiso 1 1 d D U . . .
H1B H -0.0933(19) 0.2112(8) 0.5300(15) 0.038 Uiso 1 1 d D U . . .
H1C H 0.044(2) 0.2453(6) 0.5339(14) 0.038 Uiso 1 1 d D U . . .
C2 C 0.25880(19) 0.11188(6) 0.58324(11) 0.0282(3) Uani 1 1 d . . . . .
C3 C 0.2989(2) 0.09753(6) 0.67026(12) 0.0293(3) Uani 1 1 d . . . . .
C4 C 0.5805(3) 0.07295(9) 0.83113(16) 0.0546(6) Uani 1 1 d . . . . .
H4A H 0.648838 0.097012 0.801855 0.082 Uiso 1 1 calc R U . . .
H4B H 0.647977 0.044596 0.863267 0.082 Uiso 1 1 calc R U . . .
H4C H 0.529277 0.091915 0.877919 0.082 Uiso 1 1 calc R U . . .
C5 C 0.2867(3) 0.00137(9) 0.79413(18) 0.0570(6) Uani 1 1 d . . . . .
H5A H 0.241692 0.020952 0.842731 0.085 Uiso 1 1 calc R U . . .
H5B H 0.350775 -0.028201 0.824299 0.085 Uiso 1 1 calc R U . . .
H5C H 0.197537 -0.011649 0.745469 0.085 Uiso 1 1 calc R U . . .
C6 C 0.5177(4) 0.00616(10) 0.6523(2) 0.0690(7) Uani 1 1 d . . . . .
H6A H 0.433494 -0.008436 0.602296 0.103 Uiso 1 1 calc R U . . .
H6B H 0.580988 -0.022352 0.686859 0.103 Uiso 1 1 calc R U . . .
H6C H 0.590173 0.028716 0.622958 0.103 Uiso 1 1 calc R U . . .
C12 C -0.1606(2) 0.17395(8) 0.70326(15) 0.0432(4) Uani 1 1 d . . . . .
H12 H -0.217333 0.205518 0.684411 0.052 Uiso 1 1 calc R U . . .
C13 C -0.0668(3) 0.16344(8) 0.79256(15) 0.0435(4) Uani 1 1 d . . . . .
H13 H -0.051671 0.186316 0.846073 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0016(3) 0.11333(8) 0.79015(14) 0.0420(4) Uani 1 1 d . . . . .
H14 H 0.074111 0.096958 0.840627 0.050 Uiso 1 1 calc R U . . .
C15 C -0.0569(2) 0.09183(7) 0.69946(14) 0.0395(4) Uani 1 1 d . . . . .
H15 H -0.033080 0.057911 0.678431 0.047 Uiso 1 1 calc R U . . .
C16 C -0.1558(2) 0.12896(8) 0.64586(14) 0.0414(4) Uani 1 1 d . . . . .
H16 H -0.210674 0.124799 0.581771 0.050 Uiso 1 1 calc R U . . .
C22 C -0.0494(2) 0.11734(8) 0.30956(13) 0.0423(4) Uani 1 1 d . . . . .
H22 H -0.076538 0.141216 0.257990 0.051 Uiso 1 1 calc R U . . .
C23 C -0.1259(2) 0.11352(8) 0.38888(14) 0.0422(4) Uani 1 1 d . . . . .
H23 H -0.215343 0.134051 0.400452 0.051 Uiso 1 1 calc R U . . .
C24 C -0.0477(2) 0.07399(7) 0.44878(13) 0.0401(4) Uani 1 1 d . . . . .
H24 H -0.074446 0.063189 0.508067 0.048 Uiso 1 1 calc R U . . .
C25 C 0.0773(2) 0.05330(7) 0.40523(14) 0.0397(4) Uani 1 1 d . . . . .
H25 H 0.150452 0.026145 0.430003 0.048 Uiso 1 1 calc R U . . .
C26 C 0.0746(2) 0.07972(8) 0.31931(13) 0.0410(4) Uani 1 1 d . . . . .
H26 H 0.145012 0.073333 0.274809 0.049 Uiso 1 1 calc R U . . .
Si1 Si 0.42003(6) 0.04513(2) 0.73691(4) 0.03628(11) Uani 1 1 d . . . . .
Zr1 Zr 0.13092(2) 0.16926(2) 0.67622(2) 0.02802(5) Uani 1 1 d . . . . .
Zr2 Zr 0.16206(2) 0.14511(2) 0.44810(2) 0.02618(5) Uani 1 1 d . . . . .
C7A C 0.3924(8) 0.2262(4) 0.6960(5) 0.047(2) Uani 0.437(14) 1 d G . P A 1
H7A H 0.463800 0.221916 0.651408 0.056 Uiso 0.437(14) 1 calc R U P A 1
C8A C 0.2633(10) 0.2611(2) 0.6878(5) 0.044(2) Uani 0.437(14) 1 d G . P A 1
H8A H 0.230768 0.284846 0.636563 0.053 Uiso 0.437(14) 1 calc R U P A 1
C9A C 0.1900(7) 0.2552(3) 0.7675(7) 0.047(3) Uani 0.437(14) 1 d G . P A 1
H9A H 0.098451 0.274196 0.780395 0.056 Uiso 0.437(14) 1 calc R U P A 1
C10A C 0.2738(12) 0.2167(3) 0.8249(4) 0.051(2) Uani 0.437(14) 1 d G . P A 1
H10A H 0.249705 0.204684 0.884133 0.061 Uiso 0.437(14) 1 calc R U P A 1
C11A C 0.3988(9) 0.1988(3) 0.7808(7) 0.050(3) Uani 0.437(14) 1 d G . P A 1
H11A H 0.475510 0.172376 0.804418 0.060 Uiso 0.437(14) 1 calc R U P A 1
C7B C 0.3301(10) 0.2447(3) 0.6807(3) 0.053(2) Uani 0.563(14) 1 d G . P A 2
H7B H 0.357166 0.255804 0.621652 0.063 Uiso 0.563(14) 1 calc R U P A 2
C8B C 0.2037(8) 0.26422(14) 0.7229(6) 0.0490(19) Uani 0.563(14) 1 d G . P A 2
H8B H 0.129436 0.290999 0.697620 0.059 Uiso 0.563(14) 1 calc R U P A 2
C9B C 0.2053(6) 0.2375(3) 0.8087(5) 0.0503(19) Uani 0.563(14) 1 d G . P A 2
H9B H 0.132378 0.242957 0.852083 0.060 Uiso 0.563(14) 1 calc R U P A 2
C10B C 0.3328(9) 0.2015(2) 0.8195(4) 0.0456(16) Uani 0.563(14) 1 d G . P A 2
H10B H 0.361932 0.178072 0.871576 0.055 Uiso 0.563(14) 1 calc R U P A 2
C11B C 0.4099(6) 0.2059(2) 0.7404(6) 0.047(2) Uani 0.563(14) 1 d G . P A 2
H11B H 0.500855 0.186006 0.729154 0.056 Uiso 0.563(14) 1 calc R U P A 2
C17A C 0.4186(5) 0.14839(13) 0.3765(3) 0.0419(3) Uani 0.420(3) 1 d G . P B 1
H17A H 0.465333 0.116295 0.361217 0.050 Uiso 0.420(3) 1 calc R U P B 1
C18A C 0.3002(5) 0.17744(16) 0.3154(2) 0.0419(3) Uani 0.420(3) 1 d G . P B 1
H18A H 0.252976 0.168440 0.251676 0.050 Uiso 0.420(3) 1 calc R U P B 1
C19A C 0.2641(5) 0.22216(15) 0.3653(3) 0.0419(3) Uani 0.420(3) 1 d G . P B 1
H19A H 0.188182 0.248685 0.341110 0.050 Uiso 0.420(3) 1 calc R U P B 1
C20A C 0.3602(5) 0.22073(14) 0.4571(3) 0.0419(3) Uani 0.420(3) 1 d G . P B 1
H20A H 0.360494 0.246131 0.505917 0.050 Uiso 0.420(3) 1 calc R U P B 1
C21A C 0.4556(5) 0.17514(14) 0.4640(3) 0.0419(3) Uani 0.420(3) 1 d G . P B 1
H21A H 0.531796 0.164315 0.518343 0.050 Uiso 0.420(3) 1 calc R U P B 1
C17B C 0.4541(3) 0.14519(9) 0.4246(2) 0.0419(3) Uani 0.580(3) 1 d G . P B 2
H17B H 0.518089 0.114822 0.442011 0.050 Uiso 0.580(3) 1 calc R U P B 2
C18B C 0.3573(4) 0.15497(11) 0.33477(19) 0.0419(3) Uani 0.580(3) 1 d G . P B 2
H18B H 0.344366 0.132362 0.280905 0.050 Uiso 0.580(3) 1 calc R U P B 2
C19B C 0.2829(3) 0.20408(11) 0.33872(18) 0.0419(3) Uani 0.580(3) 1 d G . P B 2
H19B H 0.210967 0.220481 0.288002 0.050 Uiso 0.580(3) 1 calc R U P B 2
C20B C 0.3338(4) 0.22466(10) 0.43098(19) 0.0419(3) Uani 0.580(3) 1 d G . P B 2
H20B H 0.302266 0.257396 0.453491 0.050 Uiso 0.580(3) 1 calc R U P B 2
C21B C 0.4396(3) 0.18826(10) 0.48404(18) 0.0419(3) Uani 0.580(3) 1 d G . P B 2
H21B H 0.492073 0.192097 0.548680 0.050 Uiso 0.580(3) 1 calc R U P B 2
C27A C 0.5601(2) 0.38989(9) 0.55726(16) 0.0551(8) Uani 0.759(3) 1 d G . P C 1
C28A C 0.6317(3) 0.34065(7) 0.56512(18) 0.0583(8) Uani 0.759(3) 1 d G . P C 1
H28A H 0.566010 0.310324 0.565383 0.070 Uiso 0.759(3) 1 calc R U P C 1
C29A C 0.7995(3) 0.33577(8) 0.57260(19) 0.0671(10) Uani 0.759(3) 1 d G . P C 1
H29A H 0.848428 0.302108 0.577967 0.081 Uiso 0.759(3) 1 calc R U P C 1
C30A C 0.8956(2) 0.38013(12) 0.5722(2) 0.0711(12) Uani 0.759(3) 1 d G . P C 1
H30A H 1.010277 0.376794 0.577322 0.085 Uiso 0.759(3) 1 calc R U P C 1
C31A C 0.8240(4) 0.42938(9) 0.5644(2) 0.0812(15) Uani 0.759(3) 1 d G . P C 1
H31A H 0.889708 0.459697 0.564093 0.097 Uiso 0.759(3) 1 calc R U P C 1
C32A C 0.6562(4) 0.43426(7) 0.5569(2) 0.0748(14) Uani 0.759(3) 1 d G . P C 1
H32A H 0.607289 0.467913 0.551508 0.090 Uiso 0.759(3) 1 calc R U P C 1
C33A C 0.3808(6) 0.3940(3) 0.5460(3) 0.0967(17) Uani 0.759(3) 1 d . . P C 1
H33A H 0.348857 0.430937 0.541435 0.145 Uiso 0.759(3) 1 calc R U P C 1
H33B H 0.330149 0.375707 0.487682 0.145 Uiso 0.759(3) 1 calc R U P C 1
H33C H 0.344476 0.378151 0.601397 0.145 Uiso 0.759(3) 1 calc R U P C 1
C27B C 0.7771(7) 0.3825(3) 0.5699(5) 0.056(3) Uani 0.241(3) 1 d G . P C 2
C28B C 0.7544(8) 0.4358(3) 0.5810(6) 0.050(3) Uani 0.241(3) 1 d G . P C 2
H28B H 0.845875 0.458437 0.594809 0.059 Uiso 0.241(3) 1 calc R U P C 2
C29B C 0.5977(9) 0.4561(2) 0.5718(6) 0.071(3) Uani 0.241(3) 1 d G . P C 2
H29B H 0.582177 0.492536 0.579417 0.085 Uiso 0.241(3) 1 calc R U P C 2
C30B C 0.4638(7) 0.4230(3) 0.5516(5) 0.063(3) Uani 0.241(3) 1 d G . P C 2
H30B H 0.356757 0.436851 0.545356 0.076 Uiso 0.241(3) 1 calc R U P C 2
C31B C 0.4866(8) 0.3697(3) 0.5405(5) 0.0551(8) Uani 0.241(3) 1 d G . P C 2
H31B H 0.395035 0.347067 0.526685 0.066 Uiso 0.241(3) 1 calc R U P C 2
C32B C 0.6432(9) 0.3494(2) 0.5497(6) 0.0583(8) Uani 0.241(3) 1 d G . P C 2
H32B H 0.658733 0.312966 0.542076 0.070 Uiso 0.241(3) 1 calc R U P C 2
C33B C 0.9477(19) 0.3614(9) 0.5845(11) 0.0967(17) Uani 0.241(3) 1 d . . P C 2
H33D H 0.944283 0.323449 0.574301 0.145 Uiso 0.241(3) 1 calc R U P C 2
H33E H 1.007411 0.377857 0.538861 0.145 Uiso 0.241(3) 1 calc R U P C 2
H33F H 1.002831 0.368979 0.649832 0.145 Uiso 0.241(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 Zr1 2.4742(15) . ?
C1 Zr2 2.5200(15) . ?
C1 H1A 0.897(15) . ?
C1 H1B 0.847(15) . ?
C1 H1C 0.898(15) . ?
C2 C3 1.277(2) . ?
C2 Zr2 2.1243(16) . ?
C2 Zr1 2.3527(16) . ?
C3 Si1 1.8372(17) . ?
C3 Zr1 2.3190(16) . ?
C4 Si1 1.859(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si1 1.863(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.858(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C12 C13 1.394(3) . ?
C12 C16 1.415(3) . ?
C12 Zr1 2.531(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.406(3) . ?
C13 Zr1 2.5377(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(3) . ?
C14 Zr1 2.5395(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 Zr1 2.5821(18) . ?
C15 H15 0.9500 . ?
C16 Zr1 2.5697(18) . ?
C16 H16 0.9500 . ?
C22 C23 1.393(3) . ?
C22 C26 1.402(3) . ?
C22 Zr2 2.5026(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.406(3) . ?
C23 Zr2 2.5328(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.406(3) . ?
C24 Zr2 2.5249(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 Zr2 2.4966(17) . ?
C25 H25 0.9500 . ?
C26 Zr2 2.4912(17) . ?
C26 H26 0.9500 . ?
Zr1 C11B 2.525(5) . ?
Zr1 C10B 2.539(5) . ?
Zr1 C7B 2.539(5) . ?
Zr1 C10A 2.543(6) . ?
Zr1 C9A 2.555(5) . ?
Zr1 C9B 2.562(4) . ?
Zr2 C18B 2.497(3) . ?
Zr2 C19B 2.502(3) . ?
Zr2 C17B 2.517(3) . ?
Zr2 C18A 2.517(4) . ?
Zr2 C19A 2.520(4) . ?
Zr2 C20B 2.525(3) . ?
Zr2 H1A 2.10(2) . ?
C7A C11A 1.387(4) . ?
C7A C8A 1.387(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.387(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.387(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.387(4) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C7B C8B 1.395(3) . ?
C7B C11B 1.395(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.395(3) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.395(3) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.395(3) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C17A C21A 1.406(3) . ?
C17A C18A 1.406(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.406(3) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.406(3) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.405(3) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
C17B C21B 1.407(2) . ?
C17B C18B 1.407(2) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.406(2) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.407(2) . ?
C19B H19B 0.9500 . ?
C20B C21B 1.407(2) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
C27A C28A 1.3900 . ?
C27A C32A 1.3900 . ?
C27A C33A 1.480(5) . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C27B C28B 1.3900 . ?
C27B C32B 1.3900 . ?
C27B C33B 1.502(15) . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?

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
Zr1 C1 Zr2 84.40(5) . . ?
Zr1 C1 H1A 137.0(13) . . ?
Zr2 C1 H1A 52.7(13) . . ?
Zr1 C1 H1B 100.3(14) . . ?
Zr2 C1 H1B 126.8(14) . . ?
H1A C1 H1B 107.2(19) . . ?
Zr1 C1 H1C 102.4(13) . . ?
Zr2 C1 H1C 120.4(14) . . ?
H1A C1 H1C 98.3(18) . . ?
H1B C1 H1C 110.3(19) . . ?
C3 C2 Zr2 169.51(13) . . ?
C3 C2 Zr1 72.69(10) . . ?
Zr2 C2 Zr1 96.93(6) . . ?
C2 C3 Si1 137.32(13) . . ?
C2 C3 Zr1 75.60(10) . . ?
Si1 C3 Zr1 147.03(9) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C13 C12 C16 107.43(18) . . ?
C13 C12 Zr1 74.31(12) . . ?
C16 C12 Zr1 75.41(11) . . ?
C13 C12 H12 126.3 . . ?
C16 C12 H12 126.3 . . ?
Zr1 C12 H12 116.2 . . ?
C12 C13 C14 108.57(17) . . ?
C12 C13 Zr1 73.77(11) . . ?
C14 C13 Zr1 74.00(11) . . ?
C12 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
Zr1 C13 H13 118.4 . . ?
C13 C14 C15 107.59(18) . . ?
C13 C14 Zr1 73.86(11) . . ?
C15 C14 Zr1 75.74(11) . . ?
C13 C14 H14 126.2 . . ?
C15 C14 H14 126.2 . . ?
Zr1 C14 H14 116.4 . . ?
C16 C15 C14 108.07(17) . . ?
C16 C15 Zr1 73.82(11) . . ?
C14 C15 Zr1 72.39(11) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Zr1 C15 H15 119.7 . . ?
C15 C16 C12 108.27(18) . . ?
C15 C16 Zr1 74.81(11) . . ?
C12 C16 Zr1 72.39(11) . . ?
C15 C16 H16 125.9 . . ?
C12 C16 H16 125.9 . . ?
Zr1 C16 H16 118.8 . . ?
C23 C22 C26 107.91(17) . . ?
C23 C22 Zr2 75.13(10) . . ?
C26 C22 Zr2 73.25(10) . . ?
C23 C22 H22 126.0 . . ?
C26 C22 H22 126.0 . . ?
Zr2 C22 H22 117.6 . . ?
C22 C23 C24 108.08(17) . . ?
C22 C23 Zr2 72.75(11) . . ?
C24 C23 Zr2 73.55(10) . . ?
C22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
Zr2 C23 H23 119.6 . . ?
C23 C24 C25 107.76(17) . . ?
C23 C24 Zr2 74.17(10) . . ?
C25 C24 Zr2 72.63(10) . . ?
C23 C24 H24 126.1 . . ?
C25 C24 H24 126.1 . . ?
Zr2 C24 H24 119.0 . . ?
C26 C25 C24 107.76(17) . . ?
C26 C25 Zr2 73.58(10) . . ?
C24 C25 Zr2 74.84(10) . . ?
C26 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
Zr2 C25 H25 117.5 . . ?
C25 C26 C22 108.48(18) . . ?
C25 C26 Zr2 74.01(10) . . ?
C22 C26 Zr2 74.15(11) . . ?
C25 C26 H26 125.8 . . ?
C22 C26 H26 125.8 . . ?
Zr2 C26 H26 118.0 . . ?
C3 Si1 C6 108.77(10) . . ?
C3 Si1 C4 110.63(9) . . ?
C6 Si1 C4 109.23(13) . . ?
C3 Si1 C5 110.31(9) . . ?
C6 Si1 C5 108.92(13) . . ?
C4 Si1 C5 108.96(11) . . ?
C3 Zr1 C2 31.70(6) . . ?
C3 Zr1 C1 119.01(5) . . ?
C2 Zr1 C1 87.33(5) . . ?
C3 Zr1 C11B 77.45(12) . . ?
C2 Zr1 C11B 87.36(11) . . ?
C1 Zr1 C11B 111.5(2) . . ?
C3 Zr1 C12 130.24(6) . . ?
C2 Zr1 C12 131.15(6) . . ?
C1 Zr1 C12 81.00(6) . . ?
C11B Zr1 C12 140.94(12) . . ?
C3 Zr1 C13 116.36(6) . . ?
C2 Zr1 C13 137.80(6) . . ?
C1 Zr1 C13 111.73(6) . . ?
C11B Zr1 C13 116.76(17) . . ?
C12 Zr1 C13 31.93(7) . . ?
C3 Zr1 C10B 88.11(17) . . ?
C2 Zr1 C10B 110.53(19) . . ?
C1 Zr1 C10B 131.90(10) . . ?
C11B Zr1 C10B 31.98(8) . . ?
C12 Zr1 C10B 112.42(19) . . ?
C13 Zr1 C10B 84.94(18) . . ?
C3 Zr1 C7B 101.8(2) . . ?
C2 Zr1 C7B 97.36(19) . . ?
C1 Zr1 C7B 81.65(15) . . ?
C11B Zr1 C7B 31.98(8) . . ?
C12 Zr1 C7B 127.0(2) . . ?
C13 Zr1 C7B 121.74(16) . . ?
C10B Zr1 C7B 52.78(12) . . ?
C3 Zr1 C14 84.57(6) . . ?
C2 Zr1 C14 107.02(6) . . ?
C1 Zr1 C14 130.13(6) . . ?
C11B Zr1 C14 116.6(2) . . ?
C12 Zr1 C14 53.27(7) . . ?
C13 Zr1 C14 32.15(7) . . ?
C10B Zr1 C14 88.17(13) . . ?
C7B Zr1 C14 139.63(10) . . ?
C3 Zr1 C10A 102.2(3) . . ?
C2 Zr1 C10A 124.9(3) . . ?
C1 Zr1 C10A 124.8(2) . . ?
C12 Zr1 C10A 99.9(2) . . ?
C13 Zr1 C10A 75.5(2) . . ?
C14 Zr1 C10A 85.90(15) . . ?
C3 Zr1 C9A 129.46(16) . . ?
C2 Zr1 C9A 139.08(15) . . ?
C1 Zr1 C9A 94.0(2) . . ?
C12 Zr1 C9A 89.22(14) . . ?
C13 Zr1 C9A 78.99(19) . . ?
C14 Zr1 C9A 103.1(2) . . ?
C10A Zr1 C9A 31.57(10) . . ?
C3 Zr1 C9B 119.79(17) . . ?
C2 Zr1 C9B 139.71(11) . . ?
C1 Zr1 C9B 110.1(2) . . ?
C11B Zr1 C9B 52.68(11) . . ?
C12 Zr1 C9B 88.30(10) . . ?
C13 Zr1 C9B 70.26(11) . . ?
C10B Zr1 C9B 31.74(7) . . ?
C7B Zr1 C9B 52.52(11) . . ?
C14 Zr1 C9B 89.46(16) . . ?
C2 Zr2 C26 114.24(6) . . ?
C2 Zr2 C25 83.70(6) . . ?
C26 Zr2 C25 32.41(6) . . ?
C2 Zr2 C18B 115.89(9) . . ?
C26 Zr2 C18B 74.54(7) . . ?
C25 Zr2 C18B 97.26(8) . . ?
C2 Zr2 C19B 132.25(7) . . ?
C26 Zr2 C19B 92.64(8) . . ?
C25 Zr2 C19B 122.90(8) . . ?
C18B Zr2 C19B 32.7 . . ?
C2 Zr2 C22 134.40(6) . . ?
C26 Zr2 C22 32.60(7) . . ?
C25 Zr2 C22 53.93(6) . . ?
C18B Zr2 C22 88.31(8) . . ?
C19B Zr2 C22 89.30(8) . . ?
C2 Zr2 C17B 84.18(8) . . ?
C26 Zr2 C17B 93.86(8) . . ?
C25 Zr2 C17B 101.96(7) . . ?
C18B Zr2 C17B 32.6 . . ?
C19B Zr2 C17B 53.93(8) . . ?
C22 Zr2 C17B 117.37(8) . . ?
C2 Zr2 C18A 131.11(11) . . ?
C26 Zr2 C18A 77.50(9) . . ?
C25 Zr2 C18A 105.88(10) . . ?
C22 Zr2 C18A 81.74(9) . . ?
C2 Zr2 C19A 129.02(9) . . ?
C26 Zr2 C19A 105.13(10) . . ?
C25 Zr2 C19A 136.56(10) . . ?
C22 Zr2 C19A 95.96(10) . . ?
C18A Zr2 C19A 32.41(7) . . ?
C2 Zr2 C1 91.34(5) . . ?
C26 Zr2 C1 132.18(6) . . ?
C25 Zr2 C1 127.12(6) . . ?
C18B Zr2 C1 130.97(8) . . ?
C19B Zr2 C1 98.79(8) . . ?
C22 Zr2 C1 100.96(6) . . ?
C17B Zr2 C1 129.95(7) . . ?
C18A Zr2 C1 116.10(10) . . ?
C19A Zr2 C1 84.89(10) . . ?
C2 Zr2 C20B 106.16(8) . . ?
C26 Zr2 C20B 124.58(8) . . ?
C25 Zr2 C20B 151.10(8) . . ?
C18B Zr2 C20B 53.89(8) . . ?
C19B Zr2 C20B 32.5 . . ?
C22 Zr2 C20B 119.07(8) . . ?
C17B Zr2 C20B 53.67(8) . . ?
C1 Zr2 C20B 80.55(7) . . ?
C2 Zr2 C24 82.01(6) . . ?
C26 Zr2 C24 53.57(6) . . ?
C25 Zr2 C24 32.52(7) . . ?
C18B Zr2 C24 127.33(7) . . ?
C19B Zr2 C24 142.38(7) . . ?
C22 Zr2 C24 53.57(6) . . ?
C17B Zr2 C24 133.52(7) . . ?
C18A Zr2 C24 130.46(9) . . ?
C19A Zr2 C24 148.96(9) . . ?
C1 Zr2 C24 94.60(6) . . ?
C20B Zr2 C24 170.49(8) . . ?
C2 Zr2 H1A 111.2(4) . . ?
C26 Zr2 H1A 119.7(5) . . ?
C25 Zr2 H1A 127.7(6) . . ?
C18B Zr2 H1A 117.1(5) . . ?
C19B Zr2 H1A 84.5(5) . . ?
C22 Zr2 H1A 87.1(5) . . ?
C17B Zr2 H1A 128.5(6) . . ?
C18A Zr2 H1A 100.3(5) . . ?
C19A Zr2 H1A 72.1(5) . . ?
C1 Zr2 H1A 19.8(4) . . ?
C20B Zr2 H1A 74.9(6) . . ?
C24 Zr2 H1A 97.8(6) . . ?
C11A C7A C8A 108.0 . . ?
C11A C7A Zr1 73.3(2) . . ?
C8A C7A Zr1 74.2(2) . . ?
C11A C7A H7A 126.0 . . ?
C8A C7A H7A 126.0 . . ?
Zr1 C7A H7A 118.4 . . ?
C9A C8A C7A 108.0 . . ?
C9A C8A Zr1 73.0(2) . . ?
C7A C8A Zr1 74.8(2) . . ?
C9A C8A H8A 126.0 . . ?
C7A C8A H8A 126.0 . . ?
Zr1 C8A H8A 118.1 . . ?
C10A C9A C8A 108.0 . . ?
C10A C9A Zr1 73.7(2) . . ?
C8A C9A Zr1 75.7(2) . . ?
C10A C9A H9A 126.0 . . ?
C8A C9A H9A 126.0 . . ?
Zr1 C9A H9A 116.7 . . ?
C9A C10A C11A 108.0 . . ?
C9A C10A Zr1 74.7(2) . . ?
C11A C10A Zr1 75.3(2) . . ?
C9A C10A H10A 126.0 . . ?
C11A C10A H10A 126.0 . . ?
Zr1 C10A H10A 116.1 . . ?
C7A C11A C10A 108.0 . . ?
C7A C11A Zr1 75.5(2) . . ?
C10A C11A Zr1 73.2(2) . . ?
C7A C11A H11A 126.0 . . ?
C10A C11A H11A 126.0 . . ?
Zr1 C11A H11A 117.2 . . ?
C8B C7B C11B 108.0 . . ?
C8B C7B Zr1 75.03(17) . . ?
C11B C7B Zr1 73.44(19) . . ?
C8B C7B H7B 126.0 . . ?
C11B C7B H7B 126.0 . . ?
Zr1 C7B H7B 117.5 . . ?
C7B C8B C9B 108.0 . . ?
C7B C8B Zr1 73.23(17) . . ?
C9B C8B Zr1 74.20(17) . . ?
C7B C8B H8B 126.0 . . ?
C9B C8B H8B 126.0 . . ?
Zr1 C8B H8B 118.5 . . ?
C10B C9B C8B 108.0 . . ?
C10B C9B Zr1 73.23(18) . . ?
C8B C9B Zr1 74.21(18) . . ?
C10B C9B H9B 126.0 . . ?
C8B C9B H9B 126.0 . . ?
Zr1 C9B H9B 118.5 . . ?
C9B C10B C11B 108.0 . . ?
C9B C10B Zr1 75.04(17) . . ?
C11B C10B Zr1 73.45(17) . . ?
C9B C10B H10B 126.0 . . ?
C11B C10B H10B 126.0 . . ?
Zr1 C10B H10B 117.5 . . ?
C7B C11B C10B 108.0 . . ?
C7B C11B Zr1 74.58(18) . . ?
C10B C11B Zr1 74.57(17) . . ?
C7B C11B H11B 126.0 . . ?
C10B C11B H11B 126.0 . . ?
Zr1 C11B H11B 116.9 . . ?
C21A C17A C18A 108.0 . . ?
C21A C17A Zr2 74.27(14) . . ?
C18A C17A Zr2 73.39(14) . . ?
C21A C17A H17A 126.0 . . ?
C18A C17A H17A 126.0 . . ?
Zr2 C17A H17A 118.3 . . ?
C19A C18A C17A 108.0 . . ?
C19A C18A Zr2 73.89(14) . . ?
C17A C18A Zr2 74.25(14) . . ?
C19A C18A H18A 126.0 . . ?
C17A C18A H18A 126.0 . . ?
Zr2 C18A H18A 117.8 . . ?
C18A C19A C20A 108.0 . . ?
C18A C19A Zr2 73.70(14) . . ?
C20A C19A Zr2 74.34(14) . . ?
C18A C19A H19A 126.0 . . ?
C20A C19A H19A 126.0 . . ?
Zr2 C19A H19A 117.9 . . ?
C21A C20A C19A 108.0 . . ?
C21A C20A Zr2 74.12(14) . . ?
C19A C20A Zr2 73.35(14) . . ?
C21A C20A H20A 126.0 . . ?
C19A C20A H20A 126.0 . . ?
Zr2 C20A H20A 118.5 . . ?
C20A C21A C17A 108.0 . . ?
C20A C21A Zr2 73.69(14) . . ?
C17A C21A Zr2 73.51(14) . . ?
C20A C21A H21A 126.0 . . ?
C17A C21A H21A 126.0 . . ?
Zr2 C21A H21A 118.7 . . ?
C21B C17B C18B 108.0 . . ?
C21B C17B Zr2 74.50(10) . . ?
C18B C17B Zr2 72.94(10) . . ?
C21B C17B H17B 126.0 . . ?
C18B C17B H17B 126.0 . . ?
Zr2 C17B H17B 118.5 . . ?
C19B C18B C17B 108.0 . . ?
C19B C18B Zr2 73.86(10) . . ?
C17B C18B Zr2 74.47(10) . . ?
C19B C18B H18B 126.0 . . ?
C17B C18B H18B 126.0 . . ?
Zr2 C18B H18B 117.7 . . ?
C18B C19B C20B 108.0 . . ?
C18B C19B Zr2 73.46(10) . . ?
C20B C19B Zr2 74.63(10) . . ?
C18B C19B H19B 126.0 . . ?
C20B C19B H19B 126.0 . . ?
Zr2 C19B H19B 117.9 . . ?
C21B C20B C19B 108.0 . . ?
C21B C20B Zr2 74.21(10) . . ?
C19B C20B Zr2 72.87(10) . . ?
C21B C20B H20B 126.0 . . ?
C19B C20B H20B 126.0 . . ?
Zr2 C20B H20B 118.8 . . ?
C17B C21B C20B 108.0 . . ?
C17B C21B Zr2 73.16(10) . . ?
C20B C21B Zr2 73.50(10) . . ?
C17B C21B H21B 126.0 . . ?
C20B C21B H21B 126.0 . . ?
Zr2 C21B H21B 119.2 . . ?
C28A C27A C32A 120.0 . . ?
C28A C27A C33A 119.0(3) . . ?
C32A C27A C33A 120.9(3) . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A C27A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C27A C32A H32A 120.0 . . ?
C27A C33A H33A 109.5 . . ?
C27A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C27A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C28B C27B C32B 120.0 . . ?
C28B C27B C33B 118.8(10) . . ?
C32B C27B C33B 121.1(10) . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B C27B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C27B C32B H32B 120.0 . . ?
C27B C33B H33D 109.5 . . ?
C27B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C27B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?

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
Zr2 C2 C3 Si1 169.3(6) . . . . ?
Zr1 C2 C3 Si1 177.94(19) . . . . ?
Zr2 C2 C3 Zr1 -8.6(7) . . . . ?
C16 C12 C13 C14 2.4(2) . . . . ?
Zr1 C12 C13 C14 -66.38(14) . . . . ?
C16 C12 C13 Zr1 68.75(14) . . . . ?
C12 C13 C14 C15 -2.6(2) . . . . ?
Zr1 C13 C14 C15 -68.84(13) . . . . ?
C12 C13 C14 Zr1 66.22(15) . . . . ?
C13 C14 C15 C16 1.8(2) . . . . ?
Zr1 C14 C15 C16 -65.73(13) . . . . ?
C13 C14 C15 Zr1 67.57(14) . . . . ?
C14 C15 C16 C12 -0.4(2) . . . . ?
Zr1 C15 C16 C12 -65.17(14) . . . . ?
C14 C15 C16 Zr1 64.79(13) . . . . ?
C13 C12 C16 C15 -1.2(2) . . . . ?
Zr1 C12 C16 C15 66.77(13) . . . . ?
C13 C12 C16 Zr1 -68.00(14) . . . . ?
C26 C22 C23 C24 0.9(2) . . . . ?
Zr2 C22 C23 C24 -65.59(13) . . . . ?
C26 C22 C23 Zr2 66.48(13) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
Zr2 C23 C24 C25 -65.38(12) . . . . ?
C22 C23 C24 Zr2 65.06(13) . . . . ?
C23 C24 C25 C26 -0.4(2) . . . . ?
Zr2 C24 C25 C26 -66.78(13) . . . . ?
C23 C24 C25 Zr2 66.41(12) . . . . ?
C24 C25 C26 C22 0.9(2) . . . . ?
Zr2 C25 C26 C22 -66.71(13) . . . . ?
C24 C25 C26 Zr2 67.63(12) . . . . ?
C23 C22 C26 C25 -1.1(2) . . . . ?
Zr2 C22 C26 C25 66.62(13) . . . . ?
C23 C22 C26 Zr2 -67.74(13) . . . . ?
C2 C3 Si1 C6 4.7(2) . . . . ?
Zr1 C3 Si1 C6 -179.02(17) . . . . ?
C2 C3 Si1 C4 124.6(2) . . . . ?
Zr1 C3 Si1 C4 -59.05(19) . . . . ?
C2 C3 Si1 C5 -114.7(2) . . . . ?
Zr1 C3 Si1 C5 61.58(19) . . . . ?
C11A C7A C8A C9A 0.0 . . . . ?
Zr1 C7A C8A C9A 66.1(2) . . . . ?
C11A C7A C8A Zr1 -66.1(2) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
Zr1 C8A C9A C10A 67.2(2) . . . . ?
C7A C8A C9A Zr1 -67.2(2) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
Zr1 C9A C10A C11A 68.5(2) . . . . ?
C8A C9A C10A Zr1 -68.5(2) . . . . ?
C8A C7A C11A C10A 0.0 . . . . ?
Zr1 C7A C11A C10A -66.6(2) . . . . ?
C8A C7A C11A Zr1 66.6(2) . . . . ?
C9A C10A C11A C7A 0.0 . . . . ?
Zr1 C10A C11A C7A 68.2(2) . . . . ?
C9A C10A C11A Zr1 -68.2(2) . . . . ?
C11B C7B C8B C9B 0.0 . . . . ?
Zr1 C7B C8B C9B 66.61(19) . . . . ?
C11B C7B C8B Zr1 -66.61(18) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
Zr1 C8B C9B C10B 65.97(18) . . . . ?
C7B C8B C9B Zr1 -65.97(18) . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
Zr1 C9B C10B C11B 66.62(18) . . . . ?
C8B C9B C10B Zr1 -66.62(18) . . . . ?
C8B C7B C11B C10B 0.0 . . . . ?
Zr1 C7B C11B C10B -67.68(17) . . . . ?
C8B C7B C11B Zr1 67.67(17) . . . . ?
C9B C10B C11B C7B 0.0 . . . . ?
Zr1 C10B C11B C7B 67.68(18) . . . . ?
C9B C10B C11B Zr1 -67.68(18) . . . . ?
C21A C17A C18A C19A 0.0 . . . . ?
Zr2 C17A C18A C19A 66.76(15) . . . . ?
C21A C17A C18A Zr2 -66.76(15) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
Zr2 C18A C19A C20A 67.00(14) . . . . ?
C17A C18A C19A Zr2 -67.00(14) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
Zr2 C19A C20A C21A 66.57(14) . . . . ?
C18A C19A C20A Zr2 -66.57(14) . . . . ?
C19A C20A C21A C17A 0.0 . . . . ?
Zr2 C20A C21A C17A 66.05(14) . . . . ?
C19A C20A C21A Zr2 -66.06(14) . . . . ?
C18A C17A C21A C20A 0.0 . . . . ?
Zr2 C17A C21A C20A -66.17(14) . . . . ?
C18A C17A C21A Zr2 66.18(14) . . . . ?
C21B C17B C18B C19B 0.0 . . . . ?
Zr2 C17B C18B C19B 66.82(11) . . . . ?
C21B C17B C18B Zr2 -66.82(11) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
Zr2 C18B C19B C20B 67.22(10) . . . . ?
C17B C18B C19B Zr2 -67.22(10) . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
Zr2 C19B C20B C21B 66.44(10) . . . . ?
C18B C19B C20B Zr2 -66.44(10) . . . . ?
C18B C17B C21B C20B 0.0 . . . . ?
Zr2 C17B C21B C20B -65.78(10) . . . . ?
C18B C17B C21B Zr2 65.78(10) . . . . ?
C19B C20B C21B C17B 0.0 . . . . ?
Zr2 C20B C21B C17B 65.56(10) . . . . ?
C19B C20B C21B Zr2 -65.56(10) . . . . ?
C32A C27A C28A C29A 0.0 . . . . ?
C33A C27A C28A C29A 177.9(2) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C27A 0.0 . . . . ?
C28A C27A C32A C31A 0.0 . . . . ?
C33A C27A C32A C31A -177.8(3) . . . . ?
C32B C27B C28B C29B 0.0 . . . . ?
C33B C27B C28B C29B -177.3(9) . . . . ?
C27B C28B C29B C30B 0.0 . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C27B 0.0 . . . . ?
C28B C27B C32B C31B 0.0 . . . . ?
C33B C27B C32B C31B 177.2(9) . . . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.067

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AX1945abs
_database_code_depnum_ccdc_archive 'CCDC 2046122'
loop_
_audit_author_name
_audit_author_address
'Hans-Joachim Drexler'
;LIKAT
Germany
;
_audit_update_record             
;
2020-11-24 deposited with the CCDC.	2021-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.89 (C30 H41 Cl1 Si2 Zr2), 0.11 (C31 H44 Si2 Zr2)'
_chemical_formula_sum            'C30.11 H41.33 Cl0.89 Si2 Zr2'
_chemical_formula_weight         673.45

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'
Si Si 0.0817 0.0704 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9147(8)
_cell_length_b                   16.0454(11)
_cell_length_c                   16.0971(10)
_cell_angle_alpha                73.455(3)
_cell_angle_beta                 74.142(3)
_cell_angle_gamma                82.668(3)
_cell_volume                     3071.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9660
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      33.23

_exptl_crystal_description       'Part of plate'
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.456
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.218
_exptl_absorpt_coefficient_mu    0.851
_shelx_estimated_absorpt_T_min   0.698
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            159799
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.363
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14071
_reflns_number_gt                12879
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+4.0696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14071
_refine_ls_number_parameters     682
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr -0.03339(2) 0.89128(2) 0.33444(2) 0.02459(5) Uani 1 1 d D . . . .
Zr2 Zr 0.39025(2) 0.94600(2) 0.30509(2) 0.02399(5) Uani 1 1 d D . . . .
Zr3 Zr 0.86236(2) 0.43561(2) 0.30737(2) 0.02370(5) Uani 1 1 d D . . . .
Zr4 Zr 0.45793(2) 0.43348(2) 0.29787(2) 0.02449(5) Uani 1 1 d D . . . .
Cl1 Cl -0.0214(2) 1.03159(12) 0.36793(15) 0.0363(3) Uani 0.6 1 d D . P A 1
C11' C -0.0229(16) 1.0183(8) 0.3636(14) 0.088(7) Uani 0.4 1 d D . P A 2
H11A H -0.0836 1.0262 0.4132 0.132 Uiso 0.4 1 calc R U P A 2
H11B H 0.0450 1.0180 0.3799 0.132 Uiso 0.4 1 calc R U P A 2
H11C H -0.0253 1.0662 0.3103 0.132 Uiso 0.4 1 calc R U P A 2
C11 C 0.5159(10) 1.0382(7) 0.2142(10) 0.049(3) Uani 0.68 1 d D . P B 1
H11D H 0.5802 1.0278 0.2376 0.074 Uiso 0.68 1 calc R U P B 1
H11E H 0.5350 1.0288 0.1542 0.074 Uiso 0.68 1 calc R U P B 1
H11F H 0.4874 1.0983 0.2111 0.074 Uiso 0.68 1 calc R U P B 1
Cl1' Cl 0.5135(5) 1.0612(4) 0.2069(5) 0.0417(11) Uani 0.32 1 d D . P B 2
Cl2 Cl 0.7487(4) 0.3167(3) 0.4101(3) 0.0449(7) Uani 0.59 1 d D . P C 3
C61' C 0.761(2) 0.3279(15) 0.4034(17) 0.046(5) Uani 0.41 1 d D . P C 4
H61A H 0.7974 0.2966 0.4502 0.068 Uiso 0.41 1 calc R U P C 4
H61B H 0.6908 0.3526 0.4306 0.068 Uiso 0.41 1 calc R U P C 4
H61C H 0.7504 0.2875 0.3711 0.068 Uiso 0.41 1 calc R U P C 4
C61 C 0.5057(17) 0.5134(11) 0.3741(12) 0.042(2) Uani 0.73 1 d D . P D 3
H61D H 0.4414 0.5310 0.4156 0.062 Uiso 0.73 1 calc R U P D 3
H61E H 0.5562 0.4787 0.4079 0.062 Uiso 0.73 1 calc R U P D 3
H61F H 0.5403 0.5653 0.3321 0.062 Uiso 0.73 1 calc R U P D 3
Cl2' Cl 0.5074(11) 0.5178(7) 0.3874(8) 0.0393(13) Uani 0.27 1 d D . P D 4
Si1 Si 0.14935(6) 0.83573(4) 0.12643(4) 0.02901(13) Uani 1 1 d . . . . .
Si2 Si 0.24249(6) 1.09955(4) 0.15518(5) 0.03104(14) Uani 1 1 d . . . . .
Si3 Si 0.78285(6) 0.60680(4) 0.11702(4) 0.02981(14) Uani 1 1 d . . . . .
Si4 Si 0.65678(6) 0.32318(5) 0.13966(5) 0.03214(14) Uani 1 1 d . . . . .
C1 C 0.11409(18) 0.88968(14) 0.21915(14) 0.0247(4) Uani 1 1 d . . . . .
C2 C 0.18548(18) 0.93748(14) 0.22562(13) 0.0227(4) Uani 1 1 d . . . . .
C3 C 0.25475(18) 0.98808(14) 0.23139(14) 0.0238(4) Uani 1 1 d . . . . .
C4 C 0.2938(3) 0.8470(3) 0.0627(2) 0.0551(8) Uani 1 1 d . . . . .
H4A H 0.3392 0.8038 0.0955 0.083 Uiso 1 1 calc R U . . .
H4B H 0.3149 0.9056 0.0555 0.083 Uiso 1 1 calc R U . . .
H4C H 0.3028 0.8373 0.0036 0.083 Uiso 1 1 calc R U . . .
C5 C 0.1257(3) 0.71674(18) 0.1747(2) 0.0462(7) Uani 1 1 d . . . . .
H5A H 0.0522 0.7095 0.2130 0.069 Uiso 1 1 calc R U . . .
H5B H 0.1775 0.6896 0.2103 0.069 Uiso 1 1 calc R U . . .
H5C H 0.1348 0.6890 0.1261 0.069 Uiso 1 1 calc R U . . .
C6 C 0.0697(3) 0.8810(3) 0.0409(2) 0.0601(9) Uani 1 1 d . . . . .
H6A H -0.0068 0.8708 0.0689 0.090 Uiso 1 1 calc R U . . .
H6B H 0.0952 0.8523 -0.0077 0.090 Uiso 1 1 calc R U . . .
H6C H 0.0789 0.9437 0.0169 0.090 Uiso 1 1 calc R U . . .
C7 C 0.1138(3) 1.1174(2) 0.1184(2) 0.0516(8) Uani 1 1 d . . . . .
H7A H 0.1102 1.0728 0.0886 0.077 Uiso 1 1 calc R U . . .
H7B H 0.1116 1.1752 0.0767 0.077 Uiso 1 1 calc R U . . .
H7C H 0.0524 1.1136 0.1707 0.077 Uiso 1 1 calc R U . . .
C8 C 0.2435(3) 1.19038(17) 0.2076(2) 0.0447(7) Uani 1 1 d . . . . .
H8A H 0.2234 1.2458 0.1689 0.067 Uiso 1 1 calc R U . . .
H8B H 0.3159 1.1928 0.2148 0.067 Uiso 1 1 calc R U . . .
H8C H 0.1918 1.1797 0.2663 0.067 Uiso 1 1 calc R U . . .
C9 C 0.3555(3) 1.1126(2) 0.05118(19) 0.0515(8) Uani 1 1 d . . . . .
H9A H 0.3512 1.0695 0.0198 0.077 Uiso 1 1 calc R U . . .
H9B H 0.4247 1.1039 0.0674 0.077 Uiso 1 1 calc R U . . .
H9C H 0.3496 1.1713 0.0120 0.077 Uiso 1 1 calc R U . . .
C21 C -0.2074(3) 0.8416(3) 0.3275(3) 0.0627(10) Uani 1 1 d . . . . .
H21 H -0.2394 0.7846 0.3627 0.075 Uiso 1 1 calc R U . . .
C22 C -0.1432(2) 0.8586(2) 0.2419(2) 0.0485(7) Uani 1 1 d . . . . .
H22 H -0.1213 0.8161 0.2044 0.058 Uiso 1 1 calc R U . . .
C23 C -0.1302(2) 0.9485(2) 0.2108(2) 0.0480(7) Uani 1 1 d . . . . .
H23 H -0.0969 0.9808 0.1478 0.058 Uiso 1 1 calc R U . . .
C24 C -0.1861(3) 0.9861(2) 0.2793(3) 0.0613(10) Uani 1 1 d . . . . .
H24 H -0.1992 1.0500 0.2738 0.074 Uiso 1 1 calc R U . . .
C25 C -0.2328(2) 0.9203(3) 0.3527(3) 0.0680(12) Uani 1 1 d . . . . .
H25 H -0.2864 0.9289 0.4080 0.082 Uiso 1 1 calc R U . . .
C26 C -0.0461(2) 0.73799(17) 0.43293(19) 0.0404(6) Uani 1 1 d . . . . .
H26 H -0.0848 0.6910 0.4264 0.049 Uiso 1 1 calc R U . . .
C27 C -0.0895(2) 0.79349(19) 0.48949(18) 0.0423(6) Uani 1 1 d . . . . .
H27 H -0.1635 0.7920 0.5304 0.051 Uiso 1 1 calc R U . . .
C28 C -0.0044(3) 0.83857(19) 0.49030(18) 0.0466(7) Uani 1 1 d . . . . .
H28 H -0.0080 0.8762 0.5311 0.056 Uiso 1 1 calc R U . . .
C29 C 0.0891(2) 0.8130(2) 0.43424(19) 0.0454(7) Uani 1 1 d . . . . .
H29 H 0.1635 0.8292 0.4282 0.054 Uiso 1 1 calc R U . . .
C30 C 0.0638(2) 0.75040(18) 0.39973(17) 0.0418(6) Uani 1 1 d . . . . .
H30 H 0.1169 0.7144 0.3645 0.050 Uiso 1 1 calc R U . . .
C31 C 0.4694(2) 0.84864(18) 0.20261(19) 0.0389(6) Uani 1 1 d . . . . .
H31 H 0.4781 0.8654 0.1364 0.047 Uiso 1 1 calc R U . . .
C32 C 0.3811(2) 0.80576(16) 0.26750(18) 0.0349(5) Uani 1 1 d . . . . .
H32 H 0.3175 0.7869 0.2548 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4065(2) 0.78284(16) 0.35050(19) 0.0392(6) Uani 1 1 d . . . . .
H33 H 0.3642 0.7445 0.4070 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5111(2) 0.81148(19) 0.3370(2) 0.0443(7) Uani 1 1 d . . . . .
H34 H 0.5544 0.7968 0.3826 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5493(2) 0.8516(2) 0.2460(2) 0.0435(7) Uani 1 1 d . . . . .
H35 H 0.6241 0.8709 0.2157 0.052 Uiso 1 1 calc R U . . .
C36 C 0.4070(3) 0.9368(2) 0.4601(2) 0.0483(7) Uani 1 1 d . . . . .
H36 H 0.4588 0.8967 0.4911 0.058 Uiso 1 1 calc R U . . .
C37 C 0.4232(3) 1.0233(2) 0.4127(2) 0.0491(7) Uani 1 1 d . . . . .
H37 H 0.4882 1.0558 0.4037 0.059 Uiso 1 1 calc R U . . .
C38 C 0.3250(3) 1.05991(18) 0.39286(19) 0.0466(7) Uani 1 1 d . . . . .
H38 H 0.3093 1.1231 0.3664 0.056 Uiso 1 1 calc R U . . .
C39 C 0.2499(2) 0.9968(2) 0.42725(19) 0.0449(7) Uani 1 1 d . . . . .
H39 H 0.1710 1.0070 0.4308 0.054 Uiso 1 1 calc R U . . .
C40 C 0.3003(3) 0.91960(19) 0.46889(17) 0.0445(7) Uani 1 1 d . . . . .
H40 H 0.2631 0.8659 0.5079 0.053 Uiso 1 1 calc R U . . .
C51 C 0.76852(17) 0.50123(14) 0.20414(14) 0.0227(4) Uani 1 1 d . . . . .
C52 C 0.69351(17) 0.45147(13) 0.20713(13) 0.0209(4) Uani 1 1 d . . . . .
C53 C 0.61866(17) 0.40235(14) 0.20904(14) 0.0238(4) Uani 1 1 d . . . . .
C54 C 0.9283(2) 0.6327(2) 0.0676(2) 0.0474(7) Uani 1 1 d . . . . .
H54A H 0.9626 0.6302 0.1156 0.071 Uiso 1 1 calc R U . . .
H54B H 0.9330 0.6912 0.0267 0.071 Uiso 1 1 calc R U . . .
H54C H 0.9653 0.5901 0.0346 0.071 Uiso 1 1 calc R U . . .
C55 C 0.7123(3) 0.69836(18) 0.1654(2) 0.0473(7) Uani 1 1 d . . . . .
H55A H 0.7189 0.7530 0.1180 0.071 Uiso 1 1 calc R U . . .
H55B H 0.7453 0.7032 0.2118 0.071 Uiso 1 1 calc R U . . .
H55C H 0.6360 0.6868 0.1917 0.071 Uiso 1 1 calc R U . . .
C56 C 0.7244(3) 0.6049(2) 0.02302(19) 0.0464(7) Uani 1 1 d . . . . .
H56A H 0.7721 0.5688 -0.0133 0.070 Uiso 1 1 calc R U . . .
H56B H 0.7175 0.6643 -0.0144 0.070 Uiso 1 1 calc R U . . .
H56C H 0.6532 0.5805 0.0476 0.070 Uiso 1 1 calc R U . . .
C57 C 0.6978(3) 0.21387(18) 0.2069(2) 0.0490(7) Uani 1 1 d . . . . .
H57A H 0.7560 0.2202 0.2326 0.073 Uiso 1 1 calc R U . . .
H57B H 0.7231 0.1744 0.1680 0.073 Uiso 1 1 calc R U . . .
H57C H 0.6359 0.1899 0.2551 0.073 Uiso 1 1 calc R U . . .
C58 C 0.7738(3) 0.3610(2) 0.0429(2) 0.0554(8) Uani 1 1 d . . . . .
H58A H 0.7483 0.4050 -0.0046 0.083 Uiso 1 1 calc R U . . .
H58B H 0.8094 0.3115 0.0200 0.083 Uiso 1 1 calc R U . . .
H58C H 0.8251 0.3864 0.0624 0.083 Uiso 1 1 calc R U . . .
C59 C 0.5420(2) 0.3104(2) 0.0940(2) 0.0446(7) Uani 1 1 d . . . . .
H59A H 0.4767 0.2985 0.1429 0.067 Uiso 1 1 calc R U . . .
H59B H 0.5600 0.2619 0.0659 0.067 Uiso 1 1 calc R U . . .
H59C H 0.5296 0.3642 0.0494 0.067 Uiso 1 1 calc R U . . .
C71 C 0.8942(3) 0.4736(2) 0.4393(2) 0.0552(9) Uani 1 1 d . . . . .
H71 H 0.9260 0.4332 0.4870 0.066 Uiso 1 1 calc R U . . .
C72 C 0.9510(2) 0.5335(2) 0.3631(2) 0.0459(7) Uani 1 1 d . . . . .
H72 H 1.0299 0.5427 0.3473 0.055 Uiso 1 1 calc R U . . .
C73 C 0.8747(2) 0.58660(17) 0.32181(19) 0.0357(5) Uani 1 1 d . . . . .
H73 H 0.8905 0.6399 0.2708 0.043 Uiso 1 1 calc R U . . .
C74 C 0.7717(2) 0.56114(18) 0.37251(19) 0.0386(6) Uani 1 1 d . . . . .
H74 H 0.7021 0.5930 0.3637 0.046 Uiso 1 1 calc R U . . .
C75 C 0.7836(3) 0.4922(2) 0.4449(2) 0.0519(8) Uani 1 1 d . . . . .
H75 H 0.7238 0.4661 0.4967 0.062 Uiso 1 1 calc R U . . .
C76 C 1.0518(2) 0.4341(2) 0.2157(2) 0.0443(7) Uani 1 1 d . . . . .
H76 H 1.0996 0.4844 0.1927 0.053 Uiso 1 1 calc R U . . .
C77 C 1.0493(2) 0.3669(2) 0.2951(2) 0.0458(7) Uani 1 1 d . . . . .
H77 H 1.0944 0.3621 0.3380 0.055 Uiso 1 1 calc R U . . .
C78 C 0.9870(2) 0.3013(2) 0.2951(2) 0.0492(7) Uani 1 1 d . . . . .
H78 H 0.9786 0.2427 0.3389 0.059 Uiso 1 1 calc R U . . .
C79 C 0.9511(2) 0.3276(2) 0.2163(2) 0.0466(7) Uani 1 1 d . . . . .
H79 H 0.9123 0.2909 0.1950 0.056 Uiso 1 1 calc R U . . .
C80 C 0.9920(2) 0.4084(2) 0.16699(19) 0.0426(6) Uani 1 1 d . . . . .
H80 H 0.9881 0.4387 0.1043 0.051 Uiso 1 1 calc R U . . .
C81 C 0.4293(3) 0.5182(2) 0.1456(2) 0.0494(7) Uani 1 1 d . . . . .
H81 H 0.4759 0.5127 0.0863 0.059 Uiso 1 1 calc R U . . .
C82 C 0.4364(2) 0.58119(18) 0.1891(2) 0.0498(8) Uani 1 1 d . . . . .
H82 H 0.4897 0.6276 0.1660 0.060 Uiso 1 1 calc R U . . .
C83 C 0.3470(2) 0.5756(2) 0.2632(3) 0.0540(8) Uani 1 1 d . . . . .
H83 H 0.3256 0.6177 0.3012 0.065 Uiso 1 1 calc R U . . .
C84 C 0.2851(2) 0.5087(2) 0.2662(2) 0.0509(8) Uani 1 1 d . . . . .
H84 H 0.2113 0.4959 0.3059 0.061 Uiso 1 1 calc R U . . .
C85 C 0.3361(2) 0.4728(2) 0.1939(2) 0.0477(7) Uani 1 1 d . . . . .
H85 H 0.3043 0.4306 0.1739 0.057 Uiso 1 1 calc R U . . .
C86 C 0.3268(3) 0.3480(2) 0.4321(2) 0.0492(8) Uani 1 1 d . . . . .
H86 H 0.2596 0.3726 0.4673 0.059 Uiso 1 1 calc R U . . .
C87 C 0.4264(3) 0.3319(2) 0.45371(19) 0.0535(8) Uani 1 1 d . . . . .
H87 H 0.4425 0.3438 0.5065 0.064 Uiso 1 1 calc R U . . .
C88 C 0.4949(2) 0.28432(18) 0.3968(2) 0.0455(7) Uani 1 1 d . . . . .
H88 H 0.5676 0.2570 0.4023 0.055 Uiso 1 1 calc R U . . .
C89 C 0.4359(2) 0.27050(16) 0.34036(18) 0.0365(6) Uani 1 1 d . . . . .
H89 H 0.4598 0.2318 0.2989 0.044 Uiso 1 1 calc R U . . .
C90 C 0.3325(2) 0.30946(17) 0.36241(19) 0.0383(6) Uani 1 1 d . . . . .
H90 H 0.2702 0.3029 0.3395 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C11' 2.246(8) . ?
Zr1 C1 2.271(2) . ?
Zr1 Cl1 2.4919(19) . ?
Zr1 C27 2.508(3) . ?
Zr1 C25 2.509(3) . ?
Zr1 C22 2.510(3) . ?
Zr1 C26 2.516(3) . ?
Zr1 C21 2.519(3) . ?
Zr1 C28 2.525(3) . ?
Zr1 C29 2.528(3) . ?
Zr1 C23 2.529(3) . ?
Zr1 C24 2.532(3) . ?
Zr2 C11 2.247(7) . ?
Zr2 C3 2.303(2) . ?
Zr2 Cl1' 2.482(4) . ?
Zr2 C33 2.507(2) . ?
Zr2 C40 2.509(3) . ?
Zr2 C34 2.511(3) . ?
Zr2 C32 2.515(2) . ?
Zr2 C31 2.519(3) . ?
Zr2 C36 2.524(3) . ?
Zr2 C35 2.525(3) . ?
Zr2 C39 2.531(3) . ?
Zr2 C38 2.544(3) . ?
Zr3 C61' 2.245(8) . ?
Zr3 C51 2.262(2) . ?
Zr3 Cl2 2.474(3) . ?
Zr3 C76 2.489(3) . ?
Zr3 C77 2.504(3) . ?
Zr3 C71 2.516(3) . ?
Zr3 C73 2.527(2) . ?
Zr3 C80 2.531(3) . ?
Zr3 C72 2.532(3) . ?
Zr3 C75 2.537(3) . ?
Zr3 C78 2.541(3) . ?
Zr3 C74 2.541(3) . ?
Zr4 C61 2.245(7) . ?
Zr4 C53 2.263(2) . ?
Zr4 Cl2' 2.479(4) . ?
Zr4 C85 2.501(3) . ?
Zr4 C84 2.507(3) . ?
Zr4 C86 2.515(3) . ?
Zr4 C90 2.528(2) . ?
Zr4 C87 2.530(3) . ?
Zr4 C83 2.538(3) . ?
Zr4 C88 2.539(3) . ?
Zr4 C89 2.540(2) . ?
Zr4 C81 2.542(3) . ?
C11' H11A 0.9800 . ?
C11' H11B 0.9800 . ?
C11' H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C61' H61A 0.9800 . ?
C61' H61B 0.9800 . ?
C61' H61C 0.9800 . ?
C61 H61D 0.9800 . ?
C61 H61E 0.9800 . ?
C61 H61F 0.9800 . ?
Si1 C1 1.857(2) . ?
Si1 C6 1.869(3) . ?
Si1 C4 1.870(3) . ?
Si1 C5 1.875(3) . ?
Si2 C3 1.874(2) . ?
Si2 C7 1.875(3) . ?
Si2 C9 1.876(3) . ?
Si2 C8 1.883(3) . ?
Si3 C51 1.859(2) . ?
Si3 C56 1.875(3) . ?
Si3 C55 1.875(3) . ?
Si3 C54 1.879(3) . ?
Si4 C53 1.858(2) . ?
Si4 C58 1.868(3) . ?
Si4 C57 1.877(3) . ?
Si4 C59 1.881(3) . ?
C1 C2 1.314(3) . ?
C2 C3 1.320(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 C22 1.372(5) . ?
C21 C25 1.408(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.403(5) . ?
C22 H22 1.0000 . ?
C23 C24 1.391(5) . ?
C23 H23 1.0000 . ?
C24 C25 1.392(6) . ?
C24 H24 1.0000 . ?
C25 H25 1.0000 . ?
C26 C30 1.392(4) . ?
C26 C27 1.411(4) . ?
C26 H26 1.0000 . ?
C27 C28 1.396(4) . ?
C27 H27 1.0000 . ?
C28 C29 1.389(5) . ?
C28 H28 1.0000 . ?
C29 C30 1.387(4) . ?
C29 H29 1.0000 . ?
C30 H30 1.0000 . ?
C31 C35 1.407(4) . ?
C31 C32 1.416(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.399(4) . ?
C32 H32 1.0000 . ?
C33 C34 1.423(4) . ?
C33 H33 1.0000 . ?
C34 C35 1.398(4) . ?
C34 H34 1.0000 . ?
C35 H35 1.0000 . ?
C36 C37 1.391(4) . ?
C36 C40 1.401(4) . ?
C36 H36 1.0000 . ?
C37 C38 1.407(5) . ?
C37 H37 1.0000 . ?
C38 C39 1.382(4) . ?
C38 H38 1.0000 . ?
C39 C40 1.403(4) . ?
C39 H39 1.0000 . ?
C40 H40 1.0000 . ?
C51 C52 1.315(3) . ?
C52 C53 1.312(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C71 C75 1.405(5) . ?
C71 C72 1.408(5) . ?
C71 H71 1.0000 . ?
C72 C73 1.400(4) . ?
C72 H72 1.0000 . ?
C73 C74 1.399(4) . ?
C73 H73 1.0000 . ?
C74 C75 1.387(4) . ?
C74 H74 1.0000 . ?
C75 H75 1.0000 . ?
C76 C80 1.406(4) . ?
C76 C77 1.414(4) . ?
C76 H76 1.0000 . ?
C77 C78 1.403(4) . ?
C77 H77 1.0000 . ?
C78 C79 1.402(4) . ?
C78 H78 1.0000 . ?
C79 C80 1.397(4) . ?
C79 H79 1.0000 . ?
C80 H80 1.0000 . ?
C81 C85 1.404(4) . ?
C81 C82 1.408(5) . ?
C81 H81 1.0000 . ?
C82 C83 1.406(5) . ?
C82 H82 1.0000 . ?
C83 C84 1.401(4) . ?
C83 H83 1.0000 . ?
C84 C85 1.409(5) . ?
C84 H84 1.0000 . ?
C85 H85 1.0000 . ?
C86 C87 1.397(5) . ?
C86 C90 1.408(4) . ?
C86 H86 1.0000 . ?
C87 C88 1.410(5) . ?
C87 H87 1.0000 . ?
C88 C89 1.412(4) . ?
C88 H88 1.0000 . ?
C89 C90 1.398(4) . ?
C89 H89 1.0000 . ?
C90 H90 1.0000 . ?

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
C11' Zr1 C1 102.2(5) . . ?
C1 Zr1 Cl1 102.32(8) . . ?
C11' Zr1 C27 101.3(6) . . ?
C1 Zr1 C27 132.88(9) . . ?
Cl1 Zr1 C27 100.89(9) . . ?
C11' Zr1 C25 90.1(5) . . ?
C1 Zr1 C25 136.48(10) . . ?
Cl1 Zr1 C25 90.27(12) . . ?
C27 Zr1 C25 83.36(12) . . ?
C11' Zr1 C22 128.5(6) . . ?
C1 Zr1 C22 88.13(10) . . ?
Cl1 Zr1 C22 128.95(9) . . ?
C27 Zr1 C22 107.70(11) . . ?
C25 Zr1 C22 53.43(11) . . ?
C11' Zr1 C26 131.6(6) . . ?
C1 Zr1 C26 106.20(9) . . ?
Cl1 Zr1 C26 131.11(8) . . ?
C27 Zr1 C26 32.63(9) . . ?
C25 Zr1 C26 95.29(13) . . ?
C22 Zr1 C26 91.11(10) . . ?
C11' Zr1 C21 122.6(5) . . ?
C1 Zr1 C21 118.59(11) . . ?
Cl1 Zr1 C21 122.75(12) . . ?
C27 Zr1 C21 79.98(11) . . ?
C25 Zr1 C21 32.52(13) . . ?
C22 Zr1 C21 31.66(11) . . ?
C26 Zr1 C21 75.13(11) . . ?
C11' Zr1 C28 79.1(6) . . ?
C1 Zr1 C28 116.78(10) . . ?
Cl1 Zr1 C28 78.65(8) . . ?
C27 Zr1 C28 32.21(10) . . ?
C25 Zr1 C28 106.46(12) . . ?
C22 Zr1 C28 139.79(11) . . ?
C26 Zr1 C28 53.18(9) . . ?
C21 Zr1 C28 111.56(11) . . ?
C11' Zr1 C29 91.8(6) . . ?
C1 Zr1 C29 85.61(9) . . ?
Cl1 Zr1 C29 91.36(9) . . ?
C27 Zr1 C29 53.37(9) . . ?
C25 Zr1 C29 136.16(12) . . ?
C22 Zr1 C29 139.56(11) . . ?
C26 Zr1 C29 53.02(9) . . ?
C21 Zr1 C29 127.67(11) . . ?
C28 Zr1 C29 31.91(10) . . ?
C11' Zr1 C23 98.2(6) . . ?
C1 Zr1 C23 83.56(9) . . ?
Cl1 Zr1 C23 98.61(9) . . ?
C27 Zr1 C23 132.13(10) . . ?
C25 Zr1 C23 53.21(11) . . ?
C22 Zr1 C23 32.33(10) . . ?
C26 Zr1 C23 123.16(10) . . ?
C21 Zr1 C23 52.86(11) . . ?
C28 Zr1 C23 159.64(11) . . ?
C29 Zr1 C23 166.62(11) . . ?
C11' Zr1 C24 76.4(6) . . ?
C1 Zr1 C24 110.69(11) . . ?
Cl1 Zr1 C24 76.79(10) . . ?
C27 Zr1 C24 114.27(12) . . ?
C25 Zr1 C24 32.05(13) . . ?
C22 Zr1 C24 53.16(11) . . ?
C26 Zr1 C24 125.99(12) . . ?
C21 Zr1 C24 52.99(13) . . ?
C28 Zr1 C24 129.98(12) . . ?
C29 Zr1 C24 161.40(12) . . ?
C23 Zr1 C24 31.90(11) . . ?
C11 Zr2 C3 100.1(4) . . ?
C3 Zr2 Cl1' 96.3(2) . . ?
C11 Zr2 C33 128.0(4) . . ?
C3 Zr2 C33 108.07(9) . . ?
Cl1' Zr2 C33 134.38(18) . . ?
C11 Zr2 C40 131.8(5) . . ?
C3 Zr2 C40 106.29(10) . . ?
Cl1' Zr2 C40 129.2(2) . . ?
C33 Zr2 C40 80.54(9) . . ?
C11 Zr2 C34 98.6(4) . . ?
C3 Zr2 C34 135.23(9) . . ?
Cl1' Zr2 C34 104.83(19) . . ?
C33 Zr2 C34 32.96(10) . . ?
C40 Zr2 C34 90.28(10) . . ?
C11 Zr2 C32 118.1(4) . . ?
C3 Zr2 C32 81.37(8) . . ?
Cl1' Zr2 C32 122.9(2) . . ?
C33 Zr2 C32 32.34(9) . . ?
C40 Zr2 C32 105.39(9) . . ?
C34 Zr2 C32 53.98(9) . . ?
C11 Zr2 C31 85.5(4) . . ?
C3 Zr2 C31 87.83(8) . . ?
Cl1' Zr2 C31 90.5(2) . . ?
C33 Zr2 C31 53.81(9) . . ?
C40 Zr2 C31 134.28(9) . . ?
C34 Zr2 C31 53.61(9) . . ?
C32 Zr2 C31 32.66(9) . . ?
C11 Zr2 C36 104.0(5) . . ?
C3 Zr2 C36 135.14(10) . . ?
Cl1' Zr2 C36 103.7(2) . . ?
C33 Zr2 C36 85.70(10) . . ?
C40 Zr2 C36 32.32(10) . . ?
C34 Zr2 C36 77.36(10) . . ?
C32 Zr2 C36 117.72(9) . . ?
C31 Zr2 C36 130.97(10) . . ?
C11 Zr2 C35 74.2(4) . . ?
C3 Zr2 C35 119.39(9) . . ?
Cl1' Zr2 C35 80.51(18) . . ?
C33 Zr2 C35 53.99(10) . . ?
C40 Zr2 C35 122.26(10) . . ?
C34 Zr2 C35 32.23(10) . . ?
C32 Zr2 C35 53.97(9) . . ?
C31 Zr2 C35 32.39(9) . . ?
C36 Zr2 C35 103.43(10) . . ?
C11 Zr2 C39 118.4(4) . . ?
C3 Zr2 C39 82.10(9) . . ?
Cl1' Zr2 C39 112.89(19) . . ?
C33 Zr2 C39 108.33(10) . . ?
C40 Zr2 C39 32.31(10) . . ?
C34 Zr2 C39 122.59(10) . . ?
C32 Zr2 C39 123.00(10) . . ?
C31 Zr2 C39 155.35(10) . . ?
C36 Zr2 C39 53.18(10) . . ?
C35 Zr2 C39 154.32(10) . . ?
C11 Zr2 C38 87.1(4) . . ?
C3 Zr2 C38 91.93(9) . . ?
Cl1' Zr2 C38 82.0(2) . . ?
C33 Zr2 C38 133.10(9) . . ?
C40 Zr2 C38 52.90(9) . . ?
C34 Zr2 C38 129.39(10) . . ?
C32 Zr2 C38 154.59(10) . . ?
C31 Zr2 C38 172.45(10) . . ?
C36 Zr2 C38 52.74(10) . . ?
C35 Zr2 C38 145.48(10) . . ?
C39 Zr2 C38 31.60(10) . . ?
C61' Zr3 C51 105.4(8) . . ?
C51 Zr3 Cl2 104.11(14) . . ?
C61' Zr3 C76 131.5(8) . . ?
C51 Zr3 C76 102.92(9) . . ?
Cl2 Zr3 C76 131.60(17) . . ?
C61' Zr3 C77 102.4(8) . . ?
C51 Zr3 C77 132.56(9) . . ?
Cl2 Zr3 C77 102.96(16) . . ?
C76 Zr3 C77 32.89(10) . . ?
C61' Zr3 C71 88.6(8) . . ?
C51 Zr3 C71 134.16(9) . . ?
Cl2 Zr3 C71 90.00(16) . . ?
C76 Zr3 C71 98.92(11) . . ?
C77 Zr3 C71 83.58(11) . . ?
C61' Zr3 C73 128.6(8) . . ?
C51 Zr3 C73 86.06(8) . . ?
Cl2 Zr3 C73 129.41(16) . . ?
C76 Zr3 C73 91.69(10) . . ?
C77 Zr3 C73 105.35(9) . . ?
C71 Zr3 C73 53.30(10) . . ?
C61' Zr3 C80 119.4(8) . . ?
C51 Zr3 C80 79.17(9) . . ?
Cl2 Zr3 C80 118.66(16) . . ?
C76 Zr3 C80 32.51(9) . . ?
C77 Zr3 C80 53.67(10) . . ?
C71 Zr3 C80 131.36(11) . . ?
C73 Zr3 C80 111.90(10) . . ?
C61' Zr3 C72 121.0(8) . . ?
C51 Zr3 C72 117.06(9) . . ?
Cl2 Zr3 C72 122.40(15) . . ?
C76 Zr3 C72 77.19(10) . . ?
C77 Zr3 C72 77.84(10) . . ?
C71 Zr3 C72 32.40(11) . . ?
C73 Zr3 C72 32.14(9) . . ?
C80 Zr3 C72 107.65(10) . . ?
C61' Zr3 C75 76.4(9) . . ?
C51 Zr3 C75 108.31(10) . . ?
Cl2 Zr3 C75 77.32(16) . . ?
C76 Zr3 C75 129.27(11) . . ?
C77 Zr3 C75 115.21(11) . . ?
C71 Zr3 C75 32.27(11) . . ?
C73 Zr3 C75 52.82(10) . . ?
C80 Zr3 C75 160.91(10) . . ?
C72 Zr3 C75 53.25(11) . . ?
C61' Zr3 C78 77.7(8) . . ?
C51 Zr3 C78 122.00(9) . . ?
Cl2 Zr3 C78 77.76(17) . . ?
C76 Zr3 C78 53.86(11) . . ?
C77 Zr3 C78 32.29(10) . . ?
C71 Zr3 C78 103.46(11) . . ?
C73 Zr3 C78 137.59(10) . . ?
C80 Zr3 C78 53.13(11) . . ?
C72 Zr3 C78 108.29(10) . . ?
C75 Zr3 C78 127.76(11) . . ?
C61' Zr3 C74 99.1(8) . . ?
C51 Zr3 C74 81.25(8) . . ?
Cl2 Zr3 C74 99.63(16) . . ?
C76 Zr3 C74 123.70(10) . . ?
C77 Zr3 C74 130.83(9) . . ?
C71 Zr3 C74 53.22(10) . . ?
C73 Zr3 C74 32.05(9) . . ?
C80 Zr3 C74 140.13(10) . . ?
C72 Zr3 C74 53.25(9) . . ?
C75 Zr3 C74 31.70(10) . . ?
C78 Zr3 C74 156.68(10) . . ?
C61 Zr4 C53 102.0(6) . . ?
C53 Zr4 Cl2' 103.2(3) . . ?
C61 Zr4 C85 130.2(5) . . ?
C53 Zr4 C85 103.00(10) . . ?
Cl2' Zr4 C85 131.1(3) . . ?
C61 Zr4 C84 103.6(5) . . ?
C53 Zr4 C84 133.16(10) . . ?
Cl2' Zr4 C84 103.8(3) . . ?
C85 Zr4 C84 32.68(11) . . ?
C61 Zr4 C86 94.4(5) . . ?
C53 Zr4 C86 135.17(9) . . ?
Cl2' Zr4 C86 92.3(3) . . ?
C85 Zr4 C86 97.23(11) . . ?
C84 Zr4 C86 80.75(12) . . ?
C61 Zr4 C90 126.6(5) . . ?
C53 Zr4 C90 114.73(8) . . ?
Cl2' Zr4 C90 124.4(3) . . ?
C85 Zr4 C90 78.59(10) . . ?
C84 Zr4 C90 78.72(10) . . ?
C86 Zr4 C90 32.44(9) . . ?
C61 Zr4 C87 78.1(5) . . ?
C53 Zr4 C87 111.90(10) . . ?
Cl2' Zr4 C87 76.0(3) . . ?
C85 Zr4 C87 128.71(11) . . ?
C84 Zr4 C87 111.37(12) . . ?
C86 Zr4 C87 32.15(11) . . ?
C90 Zr4 C87 53.30(10) . . ?
C61 Zr4 C83 76.6(5) . . ?
C53 Zr4 C83 124.16(10) . . ?
Cl2' Zr4 C83 77.5(3) . . ?
C85 Zr4 C83 53.68(11) . . ?
C84 Zr4 C83 32.24(10) . . ?
C86 Zr4 C83 100.07(12) . . ?
C90 Zr4 C83 108.87(10) . . ?
C87 Zr4 C83 121.82(13) . . ?
C61 Zr4 C88 97.6(5) . . ?
C53 Zr4 C88 82.90(9) . . ?
Cl2' Zr4 C88 95.9(3) . . ?
C85 Zr4 C88 127.73(10) . . ?
C84 Zr4 C88 130.77(10) . . ?
C86 Zr4 C88 53.49(11) . . ?
C90 Zr4 C88 53.28(9) . . ?
C87 Zr4 C88 32.30(11) . . ?
C83 Zr4 C88 152.89(11) . . ?
C61 Zr4 C89 128.9(5) . . ?
C53 Zr4 C89 84.72(8) . . ?
Cl2' Zr4 C89 127.1(3) . . ?
C85 Zr4 C89 95.79(10) . . ?
C84 Zr4 C89 107.66(10) . . ?
C86 Zr4 C89 53.47(9) . . ?
C90 Zr4 C89 32.01(8) . . ?
C87 Zr4 C89 53.37(10) . . ?
C83 Zr4 C89 139.56(10) . . ?
C88 Zr4 C89 32.28(9) . . ?
C61 Zr4 C81 114.9(5) . . ?
C53 Zr4 C81 80.07(9) . . ?
Cl2' Zr4 C81 116.8(3) . . ?
C85 Zr4 C81 32.32(10) . . ?
C84 Zr4 C81 53.64(11) . . ?
C86 Zr4 C81 129.35(11) . . ?
C90 Zr4 C81 108.77(10) . . ?
C87 Zr4 C81 160.99(11) . . ?
C83 Zr4 C81 53.40(12) . . ?
C88 Zr4 C81 145.69(11) . . ?
C89 Zr4 C81 116.08(10) . . ?
Zr1 C11' H11A 109.5 . . ?
Zr1 C11' H11B 109.5 . . ?
H11A C11' H11B 109.5 . . ?
Zr1 C11' H11C 109.5 . . ?
H11A C11' H11C 109.5 . . ?
H11B C11' H11C 109.5 . . ?
Zr2 C11 H11D 109.5 . . ?
Zr2 C11 H11E 109.5 . . ?
H11D C11 H11E 109.5 . . ?
Zr2 C11 H11F 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
Zr3 C61' H61A 109.5 . . ?
Zr3 C61' H61B 109.5 . . ?
H61A C61' H61B 109.5 . . ?
Zr3 C61' H61C 109.5 . . ?
H61A C61' H61C 109.5 . . ?
H61B C61' H61C 109.5 . . ?
Zr4 C61 H61D 109.5 . . ?
Zr4 C61 H61E 109.5 . . ?
H61D C61 H61E 109.5 . . ?
Zr4 C61 H61F 109.5 . . ?
H61D C61 H61F 109.5 . . ?
H61E C61 H61F 109.5 . . ?
C1 Si1 C6 113.62(13) . . ?
C1 Si1 C4 112.30(12) . . ?
C6 Si1 C4 105.29(17) . . ?
C1 Si1 C5 108.72(12) . . ?
C6 Si1 C5 108.54(16) . . ?
C4 Si1 C5 108.17(16) . . ?
C3 Si2 C7 111.69(12) . . ?
C3 Si2 C9 109.68(12) . . ?
C7 Si2 C9 106.74(16) . . ?
C3 Si2 C8 113.78(12) . . ?
C7 Si2 C8 106.01(15) . . ?
C9 Si2 C8 108.65(15) . . ?
C51 Si3 C56 111.21(12) . . ?
C51 Si3 C55 110.88(12) . . ?
C56 Si3 C55 108.23(15) . . ?
C51 Si3 C54 111.38(12) . . ?
C56 Si3 C54 107.47(14) . . ?
C55 Si3 C54 107.51(15) . . ?
C53 Si4 C58 110.34(12) . . ?
C53 Si4 C57 110.74(13) . . ?
C58 Si4 C57 107.59(16) . . ?
C53 Si4 C59 111.20(12) . . ?
C58 Si4 C59 107.94(15) . . ?
C57 Si4 C59 108.92(14) . . ?
C2 C1 Si1 118.69(17) . . ?
C2 C1 Zr1 107.69(15) . . ?
Si1 C1 Zr1 133.61(12) . . ?
C1 C2 C3 177.9(2) . . ?
C2 C3 Si2 109.95(16) . . ?
C2 C3 Zr2 126.85(16) . . ?
Si2 C3 Zr2 122.59(11) . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C22 C21 C25 108.5(3) . . ?
C22 C21 Zr1 73.79(17) . . ?
C25 C21 Zr1 73.35(18) . . ?
C22 C21 H21 125.5 . . ?
C25 C21 H21 125.5 . . ?
Zr1 C21 H21 125.5 . . ?
C21 C22 C23 108.1(3) . . ?
C21 C22 Zr1 74.55(18) . . ?
C23 C22 Zr1 74.58(16) . . ?
C21 C22 H22 125.5 . . ?
C23 C22 H22 125.5 . . ?
Zr1 C22 H22 125.5 . . ?
C24 C23 C22 107.7(3) . . ?
C24 C23 Zr1 74.20(17) . . ?
C22 C23 Zr1 73.09(16) . . ?
C24 C23 H23 125.8 . . ?
C22 C23 H23 125.8 . . ?
Zr1 C23 H23 125.8 . . ?
C23 C24 C25 108.3(3) . . ?
C23 C24 Zr1 73.90(16) . . ?
C25 C24 Zr1 73.05(17) . . ?
C23 C24 H24 125.6 . . ?
C25 C24 H24 125.6 . . ?
Zr1 C24 H24 125.6 . . ?
C24 C25 C21 107.2(3) . . ?
C24 C25 Zr1 74.90(18) . . ?
C21 C25 Zr1 74.14(17) . . ?
C24 C25 H25 125.9 . . ?
C21 C25 H25 125.9 . . ?
Zr1 C25 H25 125.9 . . ?
C30 C26 C27 108.0(2) . . ?
C30 C26 Zr1 74.81(15) . . ?
C27 C26 Zr1 73.36(15) . . ?
C30 C26 H26 125.6 . . ?
C27 C26 H26 125.6 . . ?
Zr1 C26 H26 125.6 . . ?
C28 C27 C26 107.0(3) . . ?
C28 C27 Zr1 74.57(15) . . ?
C26 C27 Zr1 74.01(15) . . ?
C28 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
Zr1 C27 H27 126.0 . . ?
C29 C28 C27 108.6(3) . . ?
C29 C28 Zr1 74.19(15) . . ?
C27 C28 Zr1 73.22(15) . . ?
C29 C28 H28 125.4 . . ?
C27 C28 H28 125.4 . . ?
Zr1 C28 H28 125.4 . . ?
C30 C29 C28 108.2(3) . . ?
C30 C29 Zr1 74.41(15) . . ?
C28 C29 Zr1 73.90(16) . . ?
C30 C29 H29 125.5 . . ?
C28 C29 H29 125.5 . . ?
Zr1 C29 H29 125.5 . . ?
C29 C30 C26 108.2(3) . . ?
C29 C30 Zr1 73.80(16) . . ?
C26 C30 Zr1 73.20(15) . . ?
C29 C30 H30 125.6 . . ?
C26 C30 H30 125.6 . . ?
Zr1 C30 H30 125.6 . . ?
C35 C31 C32 108.2(3) . . ?
C35 C31 Zr2 74.03(16) . . ?
C32 C31 Zr2 73.53(14) . . ?
C35 C31 H31 125.6 . . ?
C32 C31 H31 125.6 . . ?
Zr2 C31 H31 125.6 . . ?
C33 C32 C31 107.8(2) . . ?
C33 C32 Zr2 73.51(15) . . ?
C31 C32 Zr2 73.81(15) . . ?
C33 C32 H32 125.8 . . ?
C31 C32 H32 125.8 . . ?
Zr2 C32 H32 125.8 . . ?
C32 C33 C34 107.9(3) . . ?
C32 C33 Zr2 74.15(14) . . ?
C34 C33 Zr2 73.67(15) . . ?
C32 C33 H33 125.7 . . ?
C34 C33 H33 125.7 . . ?
Zr2 C33 H33 125.7 . . ?
C35 C34 C33 108.1(3) . . ?
C35 C34 Zr2 74.42(15) . . ?
C33 C34 Zr2 73.37(14) . . ?
C35 C34 H34 125.6 . . ?
C33 C34 H34 125.6 . . ?
Zr2 C34 H34 125.6 . . ?
C34 C35 C31 108.0(3) . . ?
C34 C35 Zr2 73.35(15) . . ?
C31 C35 Zr2 73.58(15) . . ?
C34 C35 H35 125.7 . . ?
C31 C35 H35 125.7 . . ?
Zr2 C35 H35 125.7 . . ?
C37 C36 C40 108.5(3) . . ?
C37 C36 Zr2 74.96(16) . . ?
C40 C36 Zr2 73.27(15) . . ?
C37 C36 H36 125.4 . . ?
C40 C36 H36 125.4 . . ?
Zr2 C36 H36 125.4 . . ?
C36 C37 C38 107.1(3) . . ?
C36 C37 Zr2 73.19(16) . . ?
C38 C37 Zr2 73.89(15) . . ?
C36 C37 H37 126.1 . . ?
C38 C37 H37 126.1 . . ?
Zr2 C37 H37 126.1 . . ?
C39 C38 C37 108.8(3) . . ?
C39 C38 Zr2 73.65(16) . . ?
C37 C38 Zr2 74.03(17) . . ?
C39 C38 H38 125.3 . . ?
C37 C38 H38 125.3 . . ?
Zr2 C38 H38 125.3 . . ?
C38 C39 C40 107.9(3) . . ?
C38 C39 Zr2 74.74(17) . . ?
C40 C39 Zr2 73.01(16) . . ?
C38 C39 H39 125.7 . . ?
C40 C39 H39 125.7 . . ?
Zr2 C39 H39 125.7 . . ?
C36 C40 C39 107.6(3) . . ?
C36 C40 Zr2 74.41(16) . . ?
C39 C40 Zr2 74.68(15) . . ?
C36 C40 H40 125.7 . . ?
C39 C40 H40 125.7 . . ?
Zr2 C40 H40 125.7 . . ?
C52 C51 Si3 117.06(16) . . ?
C52 C51 Zr3 110.94(15) . . ?
Si3 C51 Zr3 131.95(11) . . ?
C53 C52 C51 179.3(2) . . ?
C52 C53 Si4 117.81(17) . . ?
C52 C53 Zr4 111.58(15) . . ?
Si4 C53 Zr4 130.59(11) . . ?
Si3 C54 H54A 109.5 . . ?
Si3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si3 C55 H55A 109.5 . . ?
Si3 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si3 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si3 C56 H56A 109.5 . . ?
Si3 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si3 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si4 C57 H57A 109.5 . . ?
Si4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si4 C58 H58A 109.5 . . ?
Si4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si4 C59 H59A 109.5 . . ?
Si4 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si4 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C75 C71 C72 107.7(3) . . ?
C75 C71 Zr3 74.67(16) . . ?
C72 C71 Zr3 74.41(16) . . ?
C75 C71 H71 125.7 . . ?
C72 C71 H71 125.7 . . ?
Zr3 C71 H71 125.7 . . ?
C73 C72 C71 107.3(3) . . ?
C73 C72 Zr3 73.76(14) . . ?
C71 C72 Zr3 73.19(16) . . ?
C73 C72 H72 126.0 . . ?
C71 C72 H72 126.0 . . ?
Zr3 C72 H72 126.0 . . ?
C74 C73 C72 108.6(3) . . ?
C74 C73 Zr3 74.52(15) . . ?
C72 C73 Zr3 74.10(15) . . ?
C74 C73 H73 125.3 . . ?
C72 C73 H73 125.3 . . ?
Zr3 C73 H73 125.3 . . ?
C75 C74 C73 107.9(3) . . ?
C75 C74 Zr3 73.98(16) . . ?
C73 C74 Zr3 73.43(14) . . ?
C75 C74 H74 125.7 . . ?
C73 C74 H74 125.7 . . ?
Zr3 C74 H74 125.7 . . ?
C74 C75 C71 108.5(3) . . ?
C74 C75 Zr3 74.32(15) . . ?
C71 C75 Zr3 73.05(17) . . ?
C74 C75 H75 125.5 . . ?
C71 C75 H75 125.5 . . ?
Zr3 C75 H75 125.5 . . ?
C80 C76 C77 107.4(3) . . ?
C80 C76 Zr3 75.39(15) . . ?
C77 C76 Zr3 74.13(16) . . ?
C80 C76 H76 125.7 . . ?
C77 C76 H76 125.7 . . ?
Zr3 C76 H76 125.7 . . ?
C78 C77 C76 108.0(3) . . ?
C78 C77 Zr3 75.29(15) . . ?
C76 C77 Zr3 72.98(15) . . ?
C78 C77 H77 125.6 . . ?
C76 C77 H77 125.6 . . ?
Zr3 C77 H77 125.6 . . ?
C79 C78 C77 108.0(3) . . ?
C79 C78 Zr3 74.24(16) . . ?
C77 C78 Zr3 72.42(16) . . ?
C79 C78 H78 125.7 . . ?
C77 C78 H78 125.7 . . ?
Zr3 C78 H78 125.7 . . ?
C80 C79 C78 108.3(3) . . ?
C80 C79 Zr3 73.43(15) . . ?
C78 C79 Zr3 73.76(16) . . ?
C80 C79 H79 125.6 . . ?
C78 C79 H79 125.6 . . ?
Zr3 C79 H79 125.6 . . ?
C79 C80 C76 108.3(3) . . ?
C79 C80 Zr3 74.64(16) . . ?
C76 C80 Zr3 72.10(15) . . ?
C79 C80 H80 125.6 . . ?
C76 C80 H80 125.6 . . ?
Zr3 C80 H80 125.6 . . ?
C85 C81 C82 107.6(3) . . ?
C85 C81 Zr4 72.26(17) . . ?
C82 C81 Zr4 74.23(17) . . ?
C85 C81 H81 125.9 . . ?
C82 C81 H81 125.9 . . ?
Zr4 C81 H81 125.9 . . ?
C83 C82 C81 108.4(3) . . ?
C83 C82 Zr4 73.53(17) . . ?
C81 C82 Zr4 73.66(16) . . ?
C83 C82 H82 125.5 . . ?
C81 C82 H82 125.5 . . ?
Zr4 C82 H82 125.5 . . ?
C84 C83 C82 107.7(3) . . ?
C84 C83 Zr4 72.65(16) . . ?
C82 C83 Zr4 74.38(16) . . ?
C84 C83 H83 125.8 . . ?
C82 C83 H83 125.8 . . ?
Zr4 C83 H83 125.8 . . ?
C83 C84 C85 108.1(3) . . ?
C83 C84 Zr4 75.11(16) . . ?
C85 C84 Zr4 73.44(15) . . ?
C83 C84 H84 125.5 . . ?
C85 C84 H84 125.5 . . ?
Zr4 C84 H84 125.5 . . ?
C81 C85 C84 108.1(3) . . ?
C81 C85 Zr4 75.42(16) . . ?
C84 C85 Zr4 73.87(17) . . ?
C81 C85 H85 125.5 . . ?
C84 C85 H85 125.5 . . ?
Zr4 C85 H85 125.5 . . ?
C87 C86 C90 107.9(3) . . ?
C87 C86 Zr4 74.50(16) . . ?
C90 C86 Zr4 74.28(15) . . ?
C87 C86 H86 125.6 . . ?
C90 C86 H86 125.6 . . ?
Zr4 C86 H86 125.6 . . ?
C86 C87 C88 108.3(3) . . ?
C86 C87 Zr4 73.35(17) . . ?
C88 C87 Zr4 74.22(16) . . ?
C86 C87 H87 125.6 . . ?
C88 C87 H87 125.6 . . ?
Zr4 C87 H87 125.6 . . ?
C87 C88 C89 107.6(3) . . ?
C87 C88 Zr4 73.48(17) . . ?
C89 C88 Zr4 73.91(15) . . ?
C87 C88 H88 125.8 . . ?
C89 C88 H88 125.8 . . ?
Zr4 C88 H88 125.8 . . ?
C90 C89 C88 107.9(3) . . ?
C90 C89 Zr4 73.50(14) . . ?
C88 C89 Zr4 73.81(15) . . ?
C90 C89 H89 125.7 . . ?
C88 C89 H89 125.7 . . ?
Zr4 C89 H89 125.7 . . ?
C89 C90 C86 108.3(3) . . ?
C89 C90 Zr4 74.49(14) . . ?
C86 C90 Zr4 73.28(15) . . ?
C89 C90 H90 125.5 . . ?
C86 C90 H90 125.5 . . ?
Zr4 C90 H90 125.5 . . ?

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
C6 Si1 C1 C2 -111.8(2) . . . . ?
C4 Si1 C1 C2 7.6(2) . . . . ?
C5 Si1 C1 C2 127.3(2) . . . . ?
C6 Si1 C1 Zr1 69.5(2) . . . . ?
C4 Si1 C1 Zr1 -171.13(17) . . . . ?
C5 Si1 C1 Zr1 -51.5(2) . . . . ?
C7 Si2 C3 C2 16.1(2) . . . . ?
C9 Si2 C3 C2 -102.0(2) . . . . ?
C8 Si2 C3 C2 136.05(18) . . . . ?
C7 Si2 C3 Zr2 -172.30(15) . . . . ?
C9 Si2 C3 Zr2 69.58(17) . . . . ?
C8 Si2 C3 Zr2 -52.33(17) . . . . ?
C25 C21 C22 C23 -2.0(3) . . . . ?
Zr1 C21 C22 C23 -67.62(19) . . . . ?
C25 C21 C22 Zr1 65.7(2) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
Zr1 C22 C23 C24 -66.7(2) . . . . ?
C21 C22 C23 Zr1 67.6(2) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
Zr1 C23 C24 C25 -65.5(2) . . . . ?
C22 C23 C24 Zr1 65.93(19) . . . . ?
C23 C24 C25 C21 -1.6(3) . . . . ?
Zr1 C24 C25 C21 -67.7(2) . . . . ?
C23 C24 C25 Zr1 66.0(2) . . . . ?
C22 C21 C25 C24 2.2(3) . . . . ?
Zr1 C21 C25 C24 68.2(2) . . . . ?
C22 C21 C25 Zr1 -66.0(2) . . . . ?
C30 C26 C27 C28 -0.5(3) . . . . ?
Zr1 C26 C27 C28 -67.86(19) . . . . ?
C30 C26 C27 Zr1 67.39(19) . . . . ?
C26 C27 C28 C29 1.2(3) . . . . ?
Zr1 C27 C28 C29 -66.3(2) . . . . ?
C26 C27 C28 Zr1 67.48(19) . . . . ?
C27 C28 C29 C30 -1.4(3) . . . . ?
Zr1 C28 C29 C30 -67.09(19) . . . . ?
C27 C28 C29 Zr1 65.7(2) . . . . ?
C28 C29 C30 C26 1.1(3) . . . . ?
Zr1 C29 C30 C26 -65.64(19) . . . . ?
C28 C29 C30 Zr1 66.75(19) . . . . ?
C27 C26 C30 C29 -0.4(3) . . . . ?
Zr1 C26 C30 C29 66.03(19) . . . . ?
C27 C26 C30 Zr1 -66.42(19) . . . . ?
C35 C31 C32 C33 0.3(3) . . . . ?
Zr2 C31 C32 C33 -66.18(18) . . . . ?
C35 C31 C32 Zr2 66.45(19) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
Zr2 C32 C33 C34 -66.52(18) . . . . ?
C31 C32 C33 Zr2 66.38(18) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
Zr2 C33 C34 C35 -66.9(2) . . . . ?
C32 C33 C34 Zr2 66.84(18) . . . . ?
C33 C34 C35 C31 0.2(3) . . . . ?
Zr2 C34 C35 C31 -65.97(19) . . . . ?
C33 C34 C35 Zr2 66.18(19) . . . . ?
C32 C31 C35 C34 -0.3(3) . . . . ?
Zr2 C31 C35 C34 65.8(2) . . . . ?
C32 C31 C35 Zr2 -66.12(18) . . . . ?
C40 C36 C37 C38 0.5(3) . . . . ?
Zr2 C36 C37 C38 66.6(2) . . . . ?
C40 C36 C37 Zr2 -66.1(2) . . . . ?
C36 C37 C38 C39 -0.2(3) . . . . ?
Zr2 C37 C38 C39 66.0(2) . . . . ?
C36 C37 C38 Zr2 -66.2(2) . . . . ?
C37 C38 C39 C40 -0.2(3) . . . . ?
Zr2 C38 C39 C40 66.02(19) . . . . ?
C37 C38 C39 Zr2 -66.2(2) . . . . ?
C37 C36 C40 C39 -0.6(3) . . . . ?
Zr2 C36 C40 C39 -67.90(19) . . . . ?
C37 C36 C40 Zr2 67.3(2) . . . . ?
C38 C39 C40 C36 0.5(3) . . . . ?
Zr2 C39 C40 C36 67.7(2) . . . . ?
C38 C39 C40 Zr2 -67.18(19) . . . . ?
C56 Si3 C51 C52 -21.6(2) . . . . ?
C55 Si3 C51 C52 98.9(2) . . . . ?
C54 Si3 C51 C52 -141.41(19) . . . . ?
C56 Si3 C51 Zr3 155.58(16) . . . . ?
C55 Si3 C51 Zr3 -83.94(17) . . . . ?
C54 Si3 C51 Zr3 35.74(19) . . . . ?
C58 Si4 C53 C52 -25.6(2) . . . . ?
C57 Si4 C53 C52 93.4(2) . . . . ?
C59 Si4 C53 C52 -145.39(19) . . . . ?
C58 Si4 C53 Zr4 152.53(17) . . . . ?
C57 Si4 C53 Zr4 -88.47(17) . . . . ?
C59 Si4 C53 Zr4 32.78(19) . . . . ?
C75 C71 C72 C73 -1.4(3) . . . . ?
Zr3 C71 C72 C73 66.42(19) . . . . ?
C75 C71 C72 Zr3 -67.8(2) . . . . ?
C71 C72 C73 C74 1.1(3) . . . . ?
Zr3 C72 C73 C74 67.13(18) . . . . ?
C71 C72 C73 Zr3 -66.0(2) . . . . ?
C72 C73 C74 C75 -0.3(3) . . . . ?
Zr3 C73 C74 C75 66.52(19) . . . . ?
C72 C73 C74 Zr3 -66.86(18) . . . . ?
C73 C74 C75 C71 -0.6(3) . . . . ?
Zr3 C74 C75 C71 65.6(2) . . . . ?
C73 C74 C75 Zr3 -66.15(18) . . . . ?
C72 C71 C75 C74 1.2(3) . . . . ?
Zr3 C71 C75 C74 -66.4(2) . . . . ?
C72 C71 C75 Zr3 67.7(2) . . . . ?
C80 C76 C77 C78 -0.9(3) . . . . ?
Zr3 C76 C77 C78 67.8(2) . . . . ?
C80 C76 C77 Zr3 -68.63(18) . . . . ?
C76 C77 C78 C79 0.1(3) . . . . ?
Zr3 C77 C78 C79 66.3(2) . . . . ?
C76 C77 C78 Zr3 -66.22(19) . . . . ?
C77 C78 C79 C80 0.8(3) . . . . ?
Zr3 C78 C79 C80 65.86(19) . . . . ?
C77 C78 C79 Zr3 -65.1(2) . . . . ?
C78 C79 C80 C76 -1.3(3) . . . . ?
Zr3 C79 C80 C76 64.74(18) . . . . ?
C78 C79 C80 Zr3 -66.1(2) . . . . ?
C77 C76 C80 C79 1.4(3) . . . . ?
Zr3 C76 C80 C79 -66.41(19) . . . . ?
C77 C76 C80 Zr3 67.78(19) . . . . ?
C85 C81 C82 C83 -0.8(3) . . . . ?
Zr4 C81 C82 C83 -65.9(2) . . . . ?
C85 C81 C82 Zr4 65.08(19) . . . . ?
C81 C82 C83 C84 0.4(3) . . . . ?
Zr4 C82 C83 C84 -65.5(2) . . . . ?
C81 C82 C83 Zr4 65.9(2) . . . . ?
C82 C83 C84 C85 0.1(3) . . . . ?
Zr4 C83 C84 C85 -66.6(2) . . . . ?
C82 C83 C84 Zr4 66.7(2) . . . . ?
C82 C81 C85 C84 0.8(3) . . . . ?
Zr4 C81 C85 C84 67.2(2) . . . . ?
C82 C81 C85 Zr4 -66.39(19) . . . . ?
C83 C84 C85 C81 -0.6(3) . . . . ?
Zr4 C84 C85 C81 -68.3(2) . . . . ?
C83 C84 C85 Zr4 67.7(2) . . . . ?
C90 C86 C87 C88 0.8(3) . . . . ?
Zr4 C86 C87 C88 -66.57(19) . . . . ?
C90 C86 C87 Zr4 67.35(19) . . . . ?
C86 C87 C88 C89 -0.6(3) . . . . ?
Zr4 C87 C88 C89 -66.59(18) . . . . ?
C86 C87 C88 Zr4 66.0(2) . . . . ?
C87 C88 C89 C90 0.2(3) . . . . ?
Zr4 C88 C89 C90 -66.12(18) . . . . ?
C87 C88 C89 Zr4 66.30(19) . . . . ?
C88 C89 C90 C86 0.3(3) . . . . ?
Zr4 C89 C90 C86 -66.04(19) . . . . ?
C88 C89 C90 Zr4 66.33(17) . . . . ?
C87 C86 C90 C89 -0.7(3) . . . . ?
Zr4 C86 C90 C89 66.84(18) . . . . ?
C87 C86 C90 Zr4 -67.5(2) . . . . ?

_refine_diff_density_max         0.860
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.065


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
