# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Zr-2
_database_code_depnum_ccdc_archive 'CCDC 1522003'
_audit_update_record             
;
2016-12-11 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;

_audit_creation_date             2010-09-09T11:34:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C69 H57 B F15 N O2 Si2 Zr'
_chemical_formula_sum            'C69 H57 B F15 N O2 Si2 Zr'
_chemical_formula_weight         1375.37
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.3881(4)
_cell_length_b                   28.2501(7)
_cell_length_c                   18.8581(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.6710(10)
_cell_angle_gamma                90
_cell_volume                     7868.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9272
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      26.4
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2808
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.964


#----------------------------------------------------------------------------#
#                   SQUEEZE RESULTS                                          #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 1217 129 ' '
2 0.500 0.500 1.000 1209 128 ' '
3 0.406 0.575 0.353 7 0 ' '
4 0.406 0.925 0.853 7 0 ' '
5 0.594 0.075 0.147 7 0 ' '
6 0.594 0.425 0.647 8 0 ' '
_platon_squeeze_details          
;
;

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_number            121430
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             17983
_reflns_number_gt                12658
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker SAINT (Bruker, 2002)'
_computing_cell_refinement       'Bruker SMART (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2002)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999))'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0913P)²+1.8211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17983
_refine_ls_number_parameters     830
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1421
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.075

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.851426(15) 0.130144(8) 0.092280(13) 0.02449(8) Uani 1 1 d . . .
Si1 Si 0.56096(5) 0.08022(3) -0.14206(4) 0.03830(18) Uani 1 1 d . . .
Si2 Si 1.16356(6) 0.20660(3) 0.20428(6) 0.0522(2) Uani 1 1 d . . .
N1 N 0.90025(13) 0.05226(7) 0.14507(11) 0.0265(4) Uani 1 1 d . B .
O1 O 0.74228(11) 0.09183(5) 0.02518(9) 0.0275(4) Uani 1 1 d . C .
C2 C 0.72015(16) 0.04679(8) 0.00046(14) 0.0273(5) Uani 1 1 d . . .
C3 C 0.65023(16) 0.03748(9) -0.07662(15) 0.0331(6) Uani 1 1 d . C .
C4 C 0.5213(2) 0.06022(14) -0.24615(18) 0.0594(9) Uani 1 1 d . . .
H4A H 0.4787 0.0835 -0.2815 0.089 Uiso 1 1 calc R . .
H4B H 0.491 0.0295 -0.2531 0.089 Uiso 1 1 calc R . .
H4C H 0.5733 0.0572 -0.2585 0.089 Uiso 1 1 calc R . .
C5 C 0.6007(2) 0.14272(11) -0.13638(18) 0.0485(7) Uani 1 1 d . . .
H5A H 0.6329 0.1522 -0.0811 0.073 Uiso 1 1 calc R . .
H5B H 0.5485 0.1636 -0.1633 0.073 Uiso 1 1 calc R . .
H5C H 0.6416 0.1451 -0.1617 0.073 Uiso 1 1 calc R . .
C6 C 0.46370(19) 0.07657(11) -0.11231(19) 0.0488(7) Uani 1 1 d . . .
C7 C 0.4929(2) 0.09603(15) -0.0294(2) 0.0670(10) Uani 1 1 d . . .
H7A H 0.507 0.1298 -0.0286 0.1 Uiso 1 1 calc R . .
H7B H 0.5467 0.079 0.0073 0.1 Uiso 1 1 calc R . .
H7C H 0.4437 0.0918 -0.0137 0.1 Uiso 1 1 calc R . .
C8 C 0.4337(2) 0.02456(13) -0.1131(2) 0.0637(9) Uani 1 1 d . . .
H8A H 0.4846 0.006 -0.0754 0.096 Uiso 1 1 calc R . .
H8B H 0.4143 0.0113 -0.166 0.096 Uiso 1 1 calc R . .
H8C H 0.3833 0.0234 -0.0984 0.096 Uiso 1 1 calc R . .
C9 C 0.3830(2) 0.10478(16) -0.1705(3) 0.0785(12) Uani 1 1 d . . .
H9A H 0.3324 0.102 -0.1561 0.118 Uiso 1 1 calc R . .
H9B H 0.3647 0.0923 -0.2237 0.118 Uiso 1 1 calc R . .
H9C H 0.4 0.1381 -0.1689 0.118 Uiso 1 1 calc R . .
C10 C 0.63775(18) -0.00970(10) -0.09936(16) 0.0383(6) Uani 1 1 d . . .
H10 H 0.5936 -0.0171 -0.1509 0.046 Uiso 1 1 calc R C .
C11 C 0.68716(18) -0.04729(9) -0.05004(17) 0.0382(6) Uani 1 1 d . C .
C12 C 0.6721(2) -0.09518(11) -0.0761(2) 0.0517(8) Uani 1 1 d . . .
H12 H 0.6293 -0.102 -0.1284 0.062 Uiso 1 1 calc R C .
C13 C 0.7174(2) -0.13097(10) -0.0278(2) 0.0567(9) Uani 1 1 d . C .
H13 H 0.7049 -0.1628 -0.0458 0.068 Uiso 1 1 calc R . .
C14 C 0.7826(2) -0.12159(10) 0.0482(2) 0.0500(8) Uani 1 1 d . . .
H14 H 0.8154 -0.147 0.0814 0.06 Uiso 1 1 calc R C .
C15 C 0.79975(19) -0.07627(9) 0.07545(18) 0.0397(6) Uani 1 1 d . C .
H15 H 0.8451 -0.0704 0.1272 0.048 Uiso 1 1 calc R . .
C16 C 0.75089(17) -0.03778(9) 0.02767(16) 0.0329(6) Uani 1 1 d . . .
C17 C 0.76523(16) 0.01082(8) 0.05245(14) 0.0282(5) Uani 1 1 d . C .
C18 C 0.83098(16) 0.02245(8) 0.13451(14) 0.0271(5) Uani 1 1 d . . .
C19 C 0.82406(18) 0.00061(9) 0.19805(15) 0.0335(6) Uani 1 1 d . . .
H19 H 0.773 -0.0185 0.1898 0.04 Uiso 1 1 calc R . .
C20 C 0.89146(18) 0.00694(9) 0.27258(15) 0.0357(6) Uani 1 1 d . . .
H20 H 0.8847 -0.0048 0.317 0.043 Uiso 1 1 calc R A 1
O21 O 0.98156(11) 0.14206(6) 0.16505(9) 0.0299(4) Uani 1 1 d . B .
C22 C 1.06093(17) 0.11841(10) 0.19952(14) 0.0335(6) Uani 1 1 d . . .
C23 C 1.14402(18) 0.14128(11) 0.21167(16) 0.0428(7) Uani 1 1 d . B .
C24 C 1.0596(3) 0.24027(12) 0.1397(2) 0.0686(10) Uani 1 1 d . B .
H24A H 1.0752 0.2736 0.138 0.103 Uiso 1 1 calc R . .
H24B H 1.0147 0.2379 0.1609 0.103 Uiso 1 1 calc R . .
H24C H 1.0345 0.227 0.0865 0.103 Uiso 1 1 calc R . .
C25 C 1.2494(3) 0.21381(15) 0.1651(3) 0.0840(13) Uani 1 1 d . B .
H25A H 1.2253 0.2012 0.1115 0.126 Uiso 1 1 calc R . .
H25B H 1.3046 0.1966 0.1987 0.126 Uiso 1 1 calc R . .
H25C H 1.2635 0.2475 0.1645 0.126 Uiso 1 1 calc R . .
C26 C 1.2098(3) 0.23153(18) 0.3080(3) 0.0877(15) Uani 1 1 d . B 1
C27 C 1.2266(4) 0.2847(2) 0.3043(4) 0.148(3) Uani 1 1 d . B 1
H27A H 1.1729 0.2994 0.2628 0.222 Uiso 1 1 calc R B 1
H27B H 1.2788 0.2894 0.2926 0.222 Uiso 1 1 calc R B 1
H27C H 1.2389 0.2994 0.355 0.222 Uiso 1 1 calc R B 1
C28 C 1.2966(3) 0.2052(3) 0.3643(3) 0.146(3) Uani 1 1 d . B 1
H28A H 1.311 0.2137 0.4188 0.219 Uiso 1 1 calc R B 1
H28B H 1.347 0.2142 0.3523 0.219 Uiso 1 1 calc R B 1
H28C H 1.2867 0.1709 0.3573 0.219 Uiso 1 1 calc R B 1
C29 C 1.1381(3) 0.2246(2) 0.3389(3) 0.117(2) Uani 1 1 d . B 1
H29A H 1.1637 0.2335 0.3946 0.175 Uiso 1 1 calc R B 1
H29B H 1.1193 0.1914 0.333 0.175 Uiso 1 1 calc R B 1
H29C H 1.0856 0.2447 0.3088 0.175 Uiso 1 1 calc R B 1
C30 C 1.22026(19) 0.11297(14) 0.24082(19) 0.0540(8) Uani 1 1 d . B 1
H30 H 1.2759 0.1268 0.2471 0.065 Uiso 1 1 calc R B 1
C31 C 1.22129(19) 0.06518(13) 0.26176(18) 0.0509(8) Uani 1 1 d . B 1
C32 C 1.3014(2) 0.03775(17) 0.2917(2) 0.0745(12) Uani 1 1 d . B 1
H32 H 1.3563 0.0517 0.2965 0.089 Uiso 1 1 calc R B 1
C33 C 1.3018(3) -0.00801(18) 0.3136(2) 0.0835(14) Uani 1 1 d . B 1
H33 H 1.3568 -0.0254 0.3355 0.1 Uiso 1 1 calc R B 1
C34 C 1.2213(2) -0.02925(14) 0.3039(2) 0.0650(10) Uani 1 1 d . B 1
H34 H 1.2212 -0.0617 0.3172 0.078 Uiso 1 1 calc R B 1
C35 C 1.1416(2) -0.00421(12) 0.27522(16) 0.0486(7) Uani 1 1 d . B 1
H35 H 1.0872 -0.0194 0.269 0.058 Uiso 1 1 calc R B 1
C36 C 1.14006(19) 0.04398(11) 0.25499(16) 0.0421(7) Uani 1 1 d . B 1
C37 C 1.05924(16) 0.07278(9) 0.22375(14) 0.0311(5) Uani 1 1 d . B 1
C38 C 0.97319(16) 0.05189(9) 0.21747(14) 0.0295(5) Uani 1 1 d . B 1
C39 C 0.96907(18) 0.03057(9) 0.28209(15) 0.0341(6) Uani 1 1 d . B 1
H39 H 1.0192 0.0323 0.3324 0.041 Uiso 1 1 calc R B 1
C41 C 0.85711(18) 0.16617(9) -0.01039(15) 0.0326(5) Uani 1 1 d . C 1
H41A H 0.7967 0.1733 -0.0533 0.039 Uiso 1 1 calc R C 1
H41B H 0.896 0.1947 0.004 0.039 Uiso 1 1 calc R C 1
C42 C 0.90062(18) 0.12410(9) -0.02579(15) 0.0315(5) Uani 1 1 d . C 1
C43 C 0.8484(2) 0.08811(9) -0.07692(16) 0.0384(6) Uani 1 1 d . C 1
H43 H 0.7843 0.0909 -0.1018 0.046 Uiso 1 1 calc R C 1
C44 C 0.8890(2) 0.04898(10) -0.09126(18) 0.0473(7) Uani 1 1 d . C 1
H44 H 0.8526 0.025 -0.1257 0.057 Uiso 1 1 calc R C 1
C45 C 0.9819(2) 0.04431(11) -0.05616(19) 0.0523(8) Uani 1 1 d . C 1
H45 H 1.0094 0.0178 -0.0681 0.063 Uiso 1 1 calc R C 1
C46 C 1.0347(2) 0.07823(11) -0.00364(18) 0.0469(7) Uani 1 1 d . C 1
H46 H 1.0987 0.0746 0.022 0.056 Uiso 1 1 calc R C 1
C47 C 0.99430(19) 0.11764(10) 0.01156(15) 0.0370(6) Uani 1 1 d . C 1
H47 H 1.0311 0.1407 0.0481 0.044 Uiso 1 1 calc R C 1
C51 C 0.86603(18) 0.19845(8) 0.20219(14) 0.0300(5) Uani 1 1 d . C 1
H51 H 0.924 0.2085 0.2399 0.036 Uiso 1 1 calc R C 1
C52 C 0.82677(19) 0.22114(9) 0.12985(15) 0.0347(6) Uani 1 1 d . C 1
H52 H 0.8581 0.2462 0.1187 0.042 Uiso 1 1 calc R C 1
C53 C 0.7420(2) 0.20740(9) 0.07361(16) 0.0391(6) Uani 1 1 d . C 1
H53 H 0.7147 0.2231 0.0242 0.047 Uiso 1 1 calc R C 1
C54 C 0.69790(17) 0.17055(9) 0.09067(14) 0.0337(6) Uani 1 1 d . C 1
H54 H 0.6394 0.1612 0.053 0.04 Uiso 1 1 calc R C 1
C55 C 0.73838(16) 0.14679(9) 0.16278(14) 0.0283(5) Uani 1 1 d . C 1
H55 H 0.7082 0.1205 0.1721 0.034 Uiso 1 1 calc R C 1
C56 C 0.82256(16) 0.16089(8) 0.22147(13) 0.0259(5) Uani 1 1 d . C 1
C57 C 0.86261(16) 0.13875(8) 0.30111(13) 0.0257(5) Uani 1 1 d . C 1
H57A H 0.9294 0.1397 0.3226 0.031 Uiso 1 1 calc R C 1
H57B H 0.8439 0.1051 0.2964 0.031 Uiso 1 1 calc R C 1
B58 B 0.83060(18) 0.16619(9) 0.36390(15) 0.0249(5) Uani 1 1 d . C 1
C61 C 0.72133(16) 0.16134(8) 0.34138(13) 0.0279(5) Uani 1 1 d . C 1
C62 C 0.66869(18) 0.19586(9) 0.35547(15) 0.0362(6) Uani 1 1 d . C 1
F62 F 0.70503(10) 0.23813(5) 0.38671(10) 0.0446(4) Uani 1 1 d . C 1
C63 C 0.5793(2) 0.18999(11) 0.34073(19) 0.0485(7) Uani 1 1 d . C 1
F63 F 0.53420(13) 0.22526(8) 0.35575(14) 0.0769(6) Uani 1 1 d . C 1
C64 C 0.53655(19) 0.14813(13) 0.3102(2) 0.0540(8) Uani 1 1 d . C 1
F64 F 0.44882(12) 0.14166(9) 0.29548(15) 0.0821(7) Uani 1 1 d . C 1
C65 C 0.58342(19) 0.11243(11) 0.29618(17) 0.0434(7) Uani 1 1 d . C 1
F65 F 0.54248(12) 0.07084(7) 0.26721(12) 0.0636(5) Uani 1 1 d . C 1
C66 C 0.67314(18) 0.11942(9) 0.31210(15) 0.0339(6) Uani 1 1 d . C 1
F66 F 0.71491(11) 0.08126(5) 0.29884(10) 0.0432(4) Uani 1 1 d . C 1
C71 C 0.88048(16) 0.14163(8) 0.45293(14) 0.0262(5) Uani 1 1 d . C 1
C72 C 0.88545(18) 0.16567(8) 0.51884(14) 0.0313(5) Uani 1 1 d . C 1
F72 F 0.85450(13) 0.21070(5) 0.51123(9) 0.0505(5) Uani 1 1 d . C 1
C73 C 0.92044(19) 0.14730(9) 0.59399(15) 0.0360(6) Uani 1 1 d . C 1
F73 F 0.92301(14) 0.17333(6) 0.65518(9) 0.0567(5) Uani 1 1 d . C 1
C74 C 0.9528(2) 0.10230(10) 0.60712(14) 0.0394(6) Uani 1 1 d . C 1
F74 F 0.98842(14) 0.08397(6) 0.68014(9) 0.0581(5) Uani 1 1 d . C 1
C75 C 0.9487(2) 0.07620(9) 0.54433(16) 0.0442(7) Uani 1 1 d . C 1
F75 F 0.97891(17) 0.03139(6) 0.55545(10) 0.0764(7) Uani 1 1 d . C 1
C76 C 0.91307(19) 0.09602(9) 0.46984(14) 0.0357(6) Uani 1 1 d . C 1
F76 F 0.91328(15) 0.06701(6) 0.41325(9) 0.0618(6) Uani 1 1 d . C 1
C81 C 0.86482(16) 0.22145(8) 0.36275(13) 0.0272(5) Uani 1 1 d . C 1
C82 C 0.81419(18) 0.25505(8) 0.30796(14) 0.0316(5) Uani 1 1 d . C 1
F82 F 0.72751(10) 0.24531(5) 0.25562(9) 0.0395(4) Uani 1 1 d . C 1
C83 C 0.8463(2) 0.29888(9) 0.29847(15) 0.0390(6) Uani 1 1 d . C 1
F83 F 0.79186(14) 0.32908(5) 0.24298(10) 0.0556(5) Uani 1 1 d . C 1
C84 C 0.9341(2) 0.31105(9) 0.34428(17) 0.0402(7) Uani 1 1 d . C 1
F84 F 0.96745(14) 0.35260(6) 0.33483(10) 0.0569(5) Uani 1 1 d . C 1
C85 C 0.9882(2) 0.27939(10) 0.40032(17) 0.0402(6) Uani 1 1 d . C 1
F85 F 1.07529(11) 0.29049(6) 0.44809(10) 0.0515(4) Uani 1 1 d . C 1
C86 C 0.95353(17) 0.23594(9) 0.40761(14) 0.0317(5) Uani 1 1 d . C 1
F86 F 1.01324(10) 0.20626(5) 0.46165(9) 0.0408(4) Uani 1 1 d . C 1





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O21 2.0023(16) . ?
Zr1 O1 2.0028(16) . ?
Zr1 C41 2.225(2) . ?
Zr1 N1 2.4045(19) . ?
Zr1 C42 2.682(2) . ?
Zr1 C52 2.742(2) . ?
Zr1 C55 2.749(2) . ?
Zr1 C53 2.749(3) . ?
Zr1 C54 2.751(2) . ?
Zr1 C51 2.765(2) . ?
Zr1 C56 2.813(2) . ?
Si1 C4 1.868(3) . ?
Si1 C5 1.869(3) . ?
Si1 C3 1.886(3) . ?
Si1 C6 1.908(3) . ?
Si2 C25 1.862(3) . ?
Si2 C24 1.868(4) . ?
Si2 C23 1.888(3) . ?
Si2 C26 1.900(4) . ?
N1 C18 1.357(3) . ?
N1 C38 1.371(3) . ?
O1 C2 1.350(3) . ?
C2 C17 1.383(3) . ?
C2 C3 1.432(3) . ?
C3 C10 1.388(4) . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 C7 1.525(5) . ?
C6 C9 1.527(5) . ?
C6 C8 1.547(5) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.413(4) . ?
C10 H10 0.95 . ?
C11 C16 1.409(4) . ?
C11 C12 1.424(4) . ?
C12 C13 1.348(5) . ?
C12 H12 0.95 . ?
C13 C14 1.394(5) . ?
C13 H13 0.95 . ?
C14 C15 1.363(4) . ?
C14 H14 0.95 . ?
C15 C16 1.418(4) . ?
C15 H15 0.95 . ?
C16 C17 1.437(3) . ?
C17 C18 1.490(3) . ?
C18 C19 1.395(3) . ?
C19 C20 1.372(4) . ?
C19 H19 0.95 . ?
C20 C39 1.378(4) . ?
C20 H20 0.95 . ?
O21 C22 1.352(3) . ?
C22 C37 1.372(4) . ?
C22 C23 1.433(4) . ?
C23 C30 1.381(4) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C29 1.533(6) . ?
C26 C27 1.535(8) . ?
C26 C28 1.548(7) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C31 1.405(5) . ?
C30 H30 0.95 . ?
C31 C36 1.414(4) . ?
C31 C32 1.415(5) . ?
C32 C33 1.357(6) . ?
C32 H32 0.95 . ?
C33 C34 1.387(6) . ?
C33 H33 0.95 . ?
C34 C35 1.373(4) . ?
C34 H34 0.95 . ?
C35 C36 1.411(4) . ?
C35 H35 0.95 . ?
C36 C37 1.445(4) . ?
C37 C38 1.485(3) . ?
C38 C39 1.387(3) . ?
C39 H39 0.95 . ?
C41 C42 1.478(3) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C47 1.396(4) . ?
C42 C43 1.407(4) . ?
C43 C44 1.376(4) . ?
C43 H43 0.95 . ?
C44 C45 1.378(5) . ?
C44 H44 0.95 . ?
C45 C46 1.381(5) . ?
C45 H45 0.95 . ?
C46 C47 1.388(4) . ?
C46 H46 0.95 . ?
C47 H47 0.95 . ?
C51 C52 1.388(4) . ?
C51 C56 1.411(3) . ?
C51 H51 0.95 . ?
C52 C53 1.389(4) . ?
C52 H52 0.95 . ?
C53 C54 1.382(4) . ?
C53 H53 0.95 . ?
C54 C55 1.399(3) . ?
C54 H54 0.95 . ?
C55 C56 1.401(3) . ?
C55 H55 0.95 . ?
C56 C57 1.491(3) . ?
C57 B58 1.678(3) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
B58 C61 1.657(4) . ?
B58 C81 1.662(3) . ?
B58 C71 1.667(3) . ?
C61 C66 1.397(3) . ?
C61 C62 1.402(3) . ?
C62 F62 1.351(3) . ?
C62 C63 1.378(4) . ?
C63 F63 1.342(3) . ?
C63 C64 1.368(5) . ?
C64 F64 1.353(3) . ?
C64 C65 1.361(5) . ?
C65 F65 1.346(3) . ?
C65 C66 1.382(4) . ?
C66 F66 1.357(3) . ?
C71 C76 1.378(3) . ?
C71 C72 1.388(3) . ?
C72 F72 1.354(3) . ?
C72 C73 1.379(3) . ?
C73 F73 1.354(3) . ?
C73 C74 1.359(4) . ?
C74 F74 1.345(3) . ?
C74 C75 1.371(4) . ?
C75 F75 1.342(3) . ?
C75 C76 1.385(4) . ?
C76 F76 1.347(3) . ?
C81 C82 1.383(3) . ?
C81 C86 1.390(3) . ?
C82 F82 1.361(3) . ?
C82 C83 1.387(4) . ?
C83 F83 1.345(3) . ?
C83 C84 1.363(4) . ?
C84 F84 1.339(3) . ?
C84 C85 1.375(4) . ?
C85 F85 1.354(3) . ?
C85 C86 1.384(4) . ?
C86 F86 1.355(3) . ?


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
O21 Zr1 O1 156.71(7) . . ?
O21 Zr1 C41 94.92(8) . . ?
O1 Zr1 C41 93.44(8) . . ?
O21 Zr1 N1 78.79(7) . . ?
O1 Zr1 N1 79.22(7) . . ?
C41 Zr1 N1 130.32(8) . . ?
O21 Zr1 C42 88.04(7) . . ?
O1 Zr1 C42 87.04(7) . . ?
C41 Zr1 C42 33.45(8) . . ?
N1 Zr1 C42 96.87(7) . . ?
O21 Zr1 C52 84.13(8) . . ?
O1 Zr1 C52 118.59(8) . . ?
C41 Zr1 C52 82.09(8) . . ?
N1 Zr1 C52 144.15(7) . . ?
C42 Zr1 C52 113.90(7) . . ?
O21 Zr1 C55 112.37(7) . . ?
O1 Zr1 C55 78.08(7) . . ?
C41 Zr1 C55 129.33(8) . . ?
N1 Zr1 C55 97.44(7) . . ?
C42 Zr1 C55 157.00(8) . . ?
C52 Zr1 C55 60.60(7) . . ?
O21 Zr1 C53 113.35(8) . . ?
O1 Zr1 C53 89.63(8) . . ?
C41 Zr1 C53 78.25(8) . . ?
N1 Zr1 C53 149.44(7) . . ?
C42 Zr1 C53 111.00(8) . . ?
C52 Zr1 C53 29.31(8) . . ?
C55 Zr1 C53 52.20(8) . . ?
O21 Zr1 C54 129.44(7) . . ?
O1 Zr1 C54 69.82(7) . . ?
C41 Zr1 C54 100.57(9) . . ?
N1 Zr1 C54 121.53(7) . . ?
C42 Zr1 C54 128.29(8) . . ?
C52 Zr1 C54 51.50(8) . . ?
C55 Zr1 C54 29.48(7) . . ?
C53 Zr1 C54 29.11(8) . . ?
O21 Zr1 C51 69.41(7) . . ?
O1 Zr1 C51 127.90(7) . . ?
C41 Zr1 C51 108.08(8) . . ?
N1 Zr1 C51 115.02(7) . . ?
C42 Zr1 C51 135.01(7) . . ?
C52 Zr1 C51 29.18(7) . . ?
C55 Zr1 C51 51.37(7) . . ?
C53 Zr1 C51 51.82(8) . . ?
C54 Zr1 C51 60.04(8) . . ?
O21 Zr1 C56 83.30(7) . . ?
O1 Zr1 C56 105.95(7) . . ?
C41 Zr1 C56 134.32(8) . . ?
N1 Zr1 C56 94.28(7) . . ?
C42 Zr1 C56 164.28(7) . . ?
C52 Zr1 C56 52.26(7) . . ?
C55 Zr1 C56 29.16(7) . . ?
C53 Zr1 C56 61.35(7) . . ?
C54 Zr1 C56 52.07(7) . . ?
C51 Zr1 C56 29.28(7) . . ?
C4 Si1 C5 107.45(16) . . ?
C4 Si1 C3 108.19(14) . . ?
C5 Si1 C3 114.51(13) . . ?
C4 Si1 C6 109.75(15) . . ?
C5 Si1 C6 110.44(14) . . ?
C3 Si1 C6 106.44(13) . . ?
C25 Si2 C24 108.6(2) . . ?
C25 Si2 C23 108.52(16) . . ?
C24 Si2 C23 114.18(14) . . ?
C25 Si2 C26 109.56(19) . . ?
C24 Si2 C26 109.05(19) . . ?
C23 Si2 C26 106.91(19) . . ?
C18 N1 C38 117.0(2) . . ?
C18 N1 Zr1 113.57(14) . . ?
C38 N1 Zr1 114.17(15) . . ?
C2 O1 Zr1 139.51(15) . . ?
O1 C2 C17 117.8(2) . . ?
O1 C2 C3 120.0(2) . . ?
C17 C2 C3 122.1(2) . . ?
C10 C3 C2 115.8(2) . . ?
C10 C3 Si1 116.36(19) . . ?
C2 C3 Si1 126.81(19) . . ?
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 . . ?
C7 C6 C9 109.7(3) . . ?
C7 C6 C8 108.0(3) . . ?
C9 C6 C8 108.4(3) . . ?
C7 C6 Si1 110.5(2) . . ?
C9 C6 Si1 109.6(2) . . ?
C8 C6 Si1 110.5(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C11 123.6(2) . . ?
C3 C10 H10 118.2 . . ?
C11 C10 H10 118.2 . . ?
C16 C11 C10 119.8(2) . . ?
C16 C11 C12 118.7(3) . . ?
C10 C11 C12 121.5(3) . . ?
C13 C12 C11 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.3(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C15 118.4(2) . . ?
C11 C16 C17 117.6(2) . . ?
C15 C16 C17 123.9(2) . . ?
C2 C17 C16 120.7(2) . . ?
C2 C17 C18 119.9(2) . . ?
C16 C17 C18 119.4(2) . . ?
N1 C18 C19 121.5(2) . . ?
N1 C18 C17 118.2(2) . . ?
C19 C18 C17 120.2(2) . . ?
C20 C19 C18 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C39 119.0(2) . . ?
C19 C20 H20 120.5 . . ?
C39 C20 H20 120.5 . . ?
C22 O21 Zr1 139.78(16) . . ?
O21 C22 C37 118.1(2) . . ?
O21 C22 C23 120.2(2) . . ?
C37 C22 C23 121.7(2) . . ?
C30 C23 C22 115.8(3) . . ?
C30 C23 Si2 116.2(2) . . ?
C22 C23 Si2 127.5(2) . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C26 C27 108.9(4) . . ?
C29 C26 C28 107.8(5) . . ?
C27 C26 C28 111.9(5) . . ?
C29 C26 Si2 108.3(3) . . ?
C27 C26 Si2 108.4(4) . . ?
C28 C26 Si2 111.5(3) . . ?
C23 C30 C31 124.5(3) . . ?
C23 C30 H30 117.7 . . ?
C31 C30 H30 117.7 . . ?
C30 C31 C36 119.0(3) . . ?
C30 C31 C32 122.3(3) . . ?
C36 C31 C32 118.6(3) . . ?
C33 C32 C31 121.6(4) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 119.6(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 118.5(3) . . ?
C35 C36 C37 124.0(3) . . ?
C31 C36 C37 117.3(3) . . ?
C22 C37 C36 121.2(2) . . ?
C22 C37 C38 120.1(2) . . ?
C36 C37 C38 118.7(2) . . ?
N1 C38 C39 121.7(2) . . ?
N1 C38 C37 117.7(2) . . ?
C39 C38 C37 120.6(2) . . ?
C20 C39 C38 119.3(2) . . ?
C20 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C42 C41 Zr1 90.51(14) . . ?
C42 C41 H41A 113.6 . . ?
Zr1 C41 H41A 113.6 . . ?
C42 C41 H41B 113.6 . . ?
Zr1 C41 H41B 113.6 . . ?
H41A C41 H41B 110.8 . . ?
C47 C42 C43 117.4(2) . . ?
C47 C42 C41 121.6(2) . . ?
C43 C42 C41 120.9(2) . . ?
C47 C42 Zr1 104.46(16) . . ?
C43 C42 Zr1 107.61(16) . . ?
C41 C42 Zr1 56.05(12) . . ?
C44 C43 C42 120.8(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C46 C47 C42 121.3(3) . . ?
C46 C47 H47 119.3 . . ?
C42 C47 H47 119.3 . . ?
C52 C51 C56 122.0(2) . . ?
C52 C51 Zr1 74.50(14) . . ?
C56 C51 Zr1 77.23(13) . . ?
C52 C51 H51 119 . . ?
C56 C51 H51 119 . . ?
Zr1 C51 H51 120.2 . . ?
C51 C52 C53 120.4(2) . . ?
C51 C52 Zr1 76.32(14) . . ?
C53 C52 Zr1 75.61(15) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
Zr1 C52 H52 119.2 . . ?
C54 C53 C52 118.9(2) . . ?
C54 C53 Zr1 75.52(15) . . ?
C52 C53 Zr1 75.08(15) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
Zr1 C53 H53 119.9 . . ?
C53 C54 C55 120.8(2) . . ?
C53 C54 Zr1 75.37(15) . . ?
C55 C54 Zr1 75.16(14) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
Zr1 C54 H54 121 . . ?
C54 C55 C56 121.4(2) . . ?
C54 C55 Zr1 75.35(14) . . ?
C56 C55 Zr1 77.97(13) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
Zr1 C55 H55 118.1 . . ?
C55 C56 C51 116.4(2) . . ?
C55 C56 C57 122.0(2) . . ?
C51 C56 C57 121.6(2) . . ?
C55 C56 Zr1 72.88(12) . . ?
C51 C56 Zr1 73.49(12) . . ?
C57 C56 Zr1 125.24(14) . . ?
C56 C57 B58 112.41(18) . . ?
C56 C57 H57A 109.1 . . ?
B58 C57 H57A 109.1 . . ?
C56 C57 H57B 109.1 . . ?
B58 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
C61 B58 C81 114.04(19) . . ?
C61 B58 C71 103.17(18) . . ?
C81 B58 C71 112.52(19) . . ?
C61 B58 C57 114.48(19) . . ?
C81 B58 C57 102.37(17) . . ?
C71 B58 C57 110.58(19) . . ?
C66 C61 C62 112.1(2) . . ?
C66 C61 B58 122.3(2) . . ?
C62 C61 B58 125.4(2) . . ?
F62 C62 C63 115.1(2) . . ?
F62 C62 C61 120.4(2) . . ?
C63 C62 C61 124.5(3) . . ?
F63 C63 C64 120.1(3) . . ?
F63 C63 C62 120.2(3) . . ?
C64 C63 C62 119.7(3) . . ?
F64 C64 C65 119.9(3) . . ?
F64 C64 C63 120.5(3) . . ?
C65 C64 C63 119.5(3) . . ?
F65 C65 C64 120.1(3) . . ?
F65 C65 C66 120.6(3) . . ?
C64 C65 C66 119.3(3) . . ?
F66 C66 C65 114.9(2) . . ?
F66 C66 C61 120.1(2) . . ?
C65 C66 C61 125.0(3) . . ?
C76 C71 C72 112.6(2) . . ?
C76 C71 B58 126.4(2) . . ?
C72 C71 B58 120.7(2) . . ?
F72 C72 C73 115.6(2) . . ?
F72 C72 C71 119.4(2) . . ?
C73 C72 C71 125.0(2) . . ?
F73 C73 C74 119.2(2) . . ?
F73 C73 C72 121.1(2) . . ?
C74 C73 C72 119.7(2) . . ?
F74 C74 C73 120.6(2) . . ?
F74 C74 C75 121.0(2) . . ?
C73 C74 C75 118.5(2) . . ?
F75 C75 C74 119.7(2) . . ?
F75 C75 C76 120.3(2) . . ?
C74 C75 C76 120.0(2) . . ?
F76 C76 C71 121.3(2) . . ?
F76 C76 C75 114.4(2) . . ?
C71 C76 C75 124.3(2) . . ?
C82 C81 C86 112.5(2) . . ?
C82 C81 B58 123.9(2) . . ?
C86 C81 B58 122.6(2) . . ?
F82 C82 C81 120.2(2) . . ?
F82 C82 C83 115.0(2) . . ?
C81 C82 C83 124.8(2) . . ?
F83 C83 C84 119.7(2) . . ?
F83 C83 C82 120.4(3) . . ?
C84 C83 C82 119.9(3) . . ?
F84 C84 C83 121.1(3) . . ?
F84 C84 C85 120.6(3) . . ?
C83 C84 C85 118.3(2) . . ?
F85 C85 C84 120.2(2) . . ?
F85 C85 C86 119.9(3) . . ?
C84 C85 C86 119.9(3) . . ?
F86 C86 C85 115.5(2) . . ?
F86 C86 C81 120.0(2) . . ?
C85 C86 C81 124.5(2) . . ?


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
O21 Zr1 N1 C18 162.53(16) . . . . ?
O1 Zr1 N1 C18 -25.21(15) . . . . ?
C41 Zr1 N1 C18 -110.54(17) . . . . ?
C42 Zr1 N1 C18 -110.86(16) . . . . ?
C52 Zr1 N1 C18 99.43(19) . . . . ?
C55 Zr1 N1 C18 51.09(16) . . . . ?
C53 Zr1 N1 C18 45.2(2) . . . . ?
C54 Zr1 N1 C18 32.87(18) . . . . ?
C51 Zr1 N1 C18 101.75(16) . . . . ?
C56 Zr1 N1 C18 80.24(16) . . . . ?
O21 Zr1 N1 C38 24.85(15) . . . . ?
O1 Zr1 N1 C38 -162.88(16) . . . . ?
C41 Zr1 N1 C38 111.79(17) . . . . ?
C42 Zr1 N1 C38 111.46(16) . . . . ?
C52 Zr1 N1 C38 -38.2(2) . . . . ?
C55 Zr1 N1 C38 -86.59(16) . . . . ?
C53 Zr1 N1 C38 -92.5(2) . . . . ?
C54 Zr1 N1 C38 -104.81(16) . . . . ?
C51 Zr1 N1 C38 -35.92(17) . . . . ?
C56 Zr1 N1 C38 -57.44(16) . . . . ?
O21 Zr1 O1 C2 -3.7(3) . . . . ?
C41 Zr1 O1 C2 107.2(2) . . . . ?
N1 Zr1 O1 C2 -23.2(2) . . . . ?
C42 Zr1 O1 C2 74.3(2) . . . . ?
C52 Zr1 O1 C2 -170.0(2) . . . . ?
C55 Zr1 O1 C2 -123.3(2) . . . . ?
C53 Zr1 O1 C2 -174.6(2) . . . . ?
C54 Zr1 O1 C2 -152.8(2) . . . . ?
C51 Zr1 O1 C2 -136.7(2) . . . . ?
C56 Zr1 O1 C2 -114.6(2) . . . . ?
Zr1 O1 C2 C17 36.3(3) . . . . ?
Zr1 O1 C2 C3 -145.36(19) . . . . ?
O1 C2 C3 C10 174.5(2) . . . . ?
C17 C2 C3 C10 -7.3(3) . . . . ?
O1 C2 C3 Si1 -17.4(3) . . . . ?
C17 C2 C3 Si1 160.86(19) . . . . ?
C4 Si1 C3 C10 -35.7(2) . . . . ?
C5 Si1 C3 C10 -155.5(2) . . . . ?
C6 Si1 C3 C10 82.2(2) . . . . ?
C4 Si1 C3 C2 156.2(2) . . . . ?
C5 Si1 C3 C2 36.4(3) . . . . ?
C6 Si1 C3 C2 -85.9(2) . . . . ?
C4 Si1 C6 C7 -176.0(3) . . . . ?
C5 Si1 C6 C7 -57.7(3) . . . . ?
C3 Si1 C6 C7 67.1(3) . . . . ?
C4 Si1 C6 C9 -55.0(3) . . . . ?
C5 Si1 C6 C9 63.3(3) . . . . ?
C3 Si1 C6 C9 -171.8(2) . . . . ?
C4 Si1 C6 C8 64.4(3) . . . . ?
C5 Si1 C6 C8 -177.3(2) . . . . ?
C3 Si1 C6 C8 -52.4(3) . . . . ?
C2 C3 C10 C11 2.4(4) . . . . ?
Si1 C3 C10 C11 -167.0(2) . . . . ?
C3 C10 C11 C16 2.3(4) . . . . ?
C3 C10 C11 C12 -179.9(3) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
C10 C11 C12 C13 -177.8(3) . . . . ?
C11 C12 C13 C14 -2.1(5) . . . . ?
C12 C13 C14 C15 1.6(5) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C10 C11 C16 C15 -179.6(2) . . . . ?
C12 C11 C16 C15 2.5(4) . . . . ?
C10 C11 C16 C17 -2.4(4) . . . . ?
C12 C11 C16 C17 179.7(2) . . . . ?
C14 C15 C16 C11 -3.0(4) . . . . ?
C14 C15 C16 C17 179.9(2) . . . . ?
O1 C2 C17 C16 -174.4(2) . . . . ?
C3 C2 C17 C16 7.4(3) . . . . ?
O1 C2 C17 C18 4.2(3) . . . . ?
C3 C2 C17 C18 -174.1(2) . . . . ?
C11 C16 C17 C2 -2.3(3) . . . . ?
C15 C16 C17 C2 174.7(2) . . . . ?
C11 C16 C17 C18 179.1(2) . . . . ?
C15 C16 C17 C18 -3.8(4) . . . . ?
C38 N1 C18 C19 14.3(3) . . . . ?
Zr1 N1 C18 C19 -122.1(2) . . . . ?
C38 N1 C18 C17 -161.5(2) . . . . ?
Zr1 N1 C18 C17 62.1(2) . . . . ?
C2 C17 C18 N1 -55.6(3) . . . . ?
C16 C17 C18 N1 122.9(2) . . . . ?
C2 C17 C18 C19 128.4(2) . . . . ?
C16 C17 C18 C19 -53.0(3) . . . . ?
N1 C18 C19 C20 -4.1(4) . . . . ?
C17 C18 C19 C20 171.7(2) . . . . ?
C18 C19 C20 C39 -6.9(4) . . . . ?
O1 Zr1 O21 C22 4.0(3) . . . . ?
C41 Zr1 O21 C22 -106.7(2) . . . . ?
N1 Zr1 O21 C22 23.5(2) . . . . ?
C42 Zr1 O21 C22 -73.9(2) . . . . ?
C52 Zr1 O21 C22 171.8(2) . . . . ?
C55 Zr1 O21 C22 117.0(2) . . . . ?
C53 Zr1 O21 C22 174.0(2) . . . . ?
C54 Zr1 O21 C22 145.3(2) . . . . ?
C51 Zr1 O21 C22 145.8(2) . . . . ?
C56 Zr1 O21 C22 119.2(2) . . . . ?
Zr1 O21 C22 C37 -36.5(3) . . . . ?
Zr1 O21 C22 C23 145.0(2) . . . . ?
O21 C22 C23 C30 -174.4(2) . . . . ?
C37 C22 C23 C30 7.1(4) . . . . ?
O21 C22 C23 Si2 13.6(4) . . . . ?
C37 C22 C23 Si2 -164.8(2) . . . . ?
C25 Si2 C23 C30 42.4(3) . . . . ?
C24 Si2 C23 C30 163.6(2) . . . . ?
C26 Si2 C23 C30 -75.7(3) . . . . ?
C25 Si2 C23 C22 -145.7(3) . . . . ?
C24 Si2 C23 C22 -24.5(3) . . . . ?
C26 Si2 C23 C22 96.2(3) . . . . ?
C25 Si2 C26 C29 -179.4(4) . . . . ?
C24 Si2 C26 C29 61.9(4) . . . . ?
C23 Si2 C26 C29 -62.0(4) . . . . ?
C25 Si2 C26 C27 62.6(4) . . . . ?
C24 Si2 C26 C27 -56.1(4) . . . . ?
C23 Si2 C26 C27 180.0(3) . . . . ?
C25 Si2 C26 C28 -61.0(5) . . . . ?
C24 Si2 C26 C28 -179.6(4) . . . . ?
C23 Si2 C26 C28 56.4(4) . . . . ?
C22 C23 C30 C31 -2.9(4) . . . . ?
Si2 C23 C30 C31 170.0(3) . . . . ?
C23 C30 C31 C36 -1.7(5) . . . . ?
C23 C30 C31 C32 -179.8(3) . . . . ?
C30 C31 C32 C33 178.2(4) . . . . ?
C36 C31 C32 C33 0.1(6) . . . . ?
C31 C32 C33 C34 2.5(6) . . . . ?
C32 C33 C34 C35 -2.6(6) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C34 C35 C36 C31 2.6(4) . . . . ?
C34 C35 C36 C37 179.3(3) . . . . ?
C30 C31 C36 C35 179.2(3) . . . . ?
C32 C31 C36 C35 -2.7(4) . . . . ?
C30 C31 C36 C37 2.3(4) . . . . ?
C32 C31 C36 C37 -179.6(3) . . . . ?
O21 C22 C37 C36 174.8(2) . . . . ?
C23 C22 C37 C36 -6.8(4) . . . . ?
O21 C22 C37 C38 -4.6(3) . . . . ?
C23 C22 C37 C38 173.8(2) . . . . ?
C35 C36 C37 C22 -174.9(3) . . . . ?
C31 C36 C37 C22 1.9(4) . . . . ?
C35 C36 C37 C38 4.5(4) . . . . ?
C31 C36 C37 C38 -178.7(2) . . . . ?
C18 N1 C38 C39 -14.1(3) . . . . ?
Zr1 N1 C38 C39 122.0(2) . . . . ?
C18 N1 C38 C37 162.4(2) . . . . ?
Zr1 N1 C38 C37 -61.4(2) . . . . ?
C22 C37 C38 N1 55.2(3) . . . . ?
C36 C37 C38 N1 -124.3(2) . . . . ?
C22 C37 C38 C39 -128.3(3) . . . . ?
C36 C37 C38 C39 52.3(3) . . . . ?
C19 C20 C39 C38 7.1(4) . . . . ?
N1 C38 C39 C20 3.6(4) . . . . ?
C37 C38 C39 C20 -172.9(2) . . . . ?
O21 Zr1 C41 C42 78.88(16) . . . . ?
O1 Zr1 C41 C42 -79.36(16) . . . . ?
N1 Zr1 C41 C42 -0.6(2) . . . . ?
C52 Zr1 C41 C42 162.24(17) . . . . ?
C55 Zr1 C41 C42 -156.75(14) . . . . ?
C53 Zr1 C41 C42 -168.26(17) . . . . ?
C54 Zr1 C41 C42 -149.46(15) . . . . ?
C51 Zr1 C41 C42 148.81(15) . . . . ?
C56 Zr1 C41 C42 164.32(13) . . . . ?
Zr1 C41 C42 C47 -86.5(2) . . . . ?
Zr1 C41 C42 C43 91.3(2) . . . . ?
O21 Zr1 C42 C47 16.66(17) . . . . ?
O1 Zr1 C42 C47 -140.57(17) . . . . ?
C41 Zr1 C42 C47 118.6(2) . . . . ?
N1 Zr1 C42 C47 -61.80(18) . . . . ?
C52 Zr1 C42 C47 99.35(18) . . . . ?
C55 Zr1 C42 C47 170.06(18) . . . . ?
C53 Zr1 C42 C47 130.97(17) . . . . ?
C54 Zr1 C42 C47 158.18(16) . . . . ?
C51 Zr1 C42 C47 74.5(2) . . . . ?
C56 Zr1 C42 C47 73.1(3) . . . . ?
O21 Zr1 C42 C43 142.17(19) . . . . ?
O1 Zr1 C42 C43 -15.05(18) . . . . ?
C41 Zr1 C42 C43 -115.8(3) . . . . ?
N1 Zr1 C42 C43 63.72(19) . . . . ?
C52 Zr1 C42 C43 -135.14(18) . . . . ?
C55 Zr1 C42 C43 -64.4(3) . . . . ?
C53 Zr1 C42 C43 -103.52(19) . . . . ?
C54 Zr1 C42 C43 -76.3(2) . . . . ?
C51 Zr1 C42 C43 -159.97(16) . . . . ?
C56 Zr1 C42 C43 -161.4(2) . . . . ?
O21 Zr1 C42 C41 -101.99(16) . . . . ?
O1 Zr1 C42 C41 100.79(16) . . . . ?
N1 Zr1 C42 C41 179.55(16) . . . . ?
C52 Zr1 C42 C41 -19.30(18) . . . . ?
C55 Zr1 C42 C41 51.4(3) . . . . ?
C53 Zr1 C42 C41 12.32(18) . . . . ?
C54 Zr1 C42 C41 39.53(19) . . . . ?
C51 Zr1 C42 C41 -44.1(2) . . . . ?
C56 Zr1 C42 C41 -45.6(4) . . . . ?
C47 C42 C43 C44 -2.2(4) . . . . ?
C41 C42 C43 C44 179.9(2) . . . . ?
Zr1 C42 C43 C44 -119.6(2) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C43 C44 C45 C46 2.6(4) . . . . ?
C44 C45 C46 C47 -2.1(4) . . . . ?
C45 C46 C47 C42 -0.6(4) . . . . ?
C43 C42 C47 C46 2.7(4) . . . . ?
C41 C42 C47 C46 -179.5(2) . . . . ?
Zr1 C42 C47 C46 121.7(2) . . . . ?
O21 Zr1 C51 C52 116.66(16) . . . . ?
O1 Zr1 C51 C52 -81.36(17) . . . . ?
C41 Zr1 C51 C52 28.16(18) . . . . ?
N1 Zr1 C51 C52 -177.21(14) . . . . ?
C42 Zr1 C51 C52 52.0(2) . . . . ?
C55 Zr1 C51 C52 -98.17(17) . . . . ?
C53 Zr1 C51 C52 -29.87(15) . . . . ?
C54 Zr1 C51 C52 -63.81(16) . . . . ?
C56 Zr1 C51 C52 -128.8(2) . . . . ?
O21 Zr1 C51 C56 -114.53(15) . . . . ?
O1 Zr1 C51 C56 47.45(17) . . . . ?
C41 Zr1 C51 C56 156.98(15) . . . . ?
N1 Zr1 C51 C56 -48.40(16) . . . . ?
C42 Zr1 C51 C56 -179.21(13) . . . . ?
C52 Zr1 C51 C56 128.8(2) . . . . ?
C55 Zr1 C51 C56 30.64(13) . . . . ?
C53 Zr1 C51 C56 98.94(17) . . . . ?
C54 Zr1 C51 C56 65.00(15) . . . . ?
C56 C51 C52 C53 0.3(4) . . . . ?
Zr1 C51 C52 C53 63.9(2) . . . . ?
C56 C51 C52 Zr1 -63.7(2) . . . . ?
O21 Zr1 C52 C51 -57.25(15) . . . . ?
O1 Zr1 C52 C51 117.32(15) . . . . ?
C41 Zr1 C52 C51 -153.07(17) . . . . ?
N1 Zr1 C52 C51 4.3(2) . . . . ?
C42 Zr1 C52 C51 -142.47(15) . . . . ?
C55 Zr1 C52 C51 62.57(15) . . . . ?
C53 Zr1 C52 C51 126.9(2) . . . . ?
C54 Zr1 C52 C51 96.62(17) . . . . ?
C56 Zr1 C52 C51 28.81(14) . . . . ?
O21 Zr1 C52 C53 175.88(15) . . . . ?
O1 Zr1 C52 C53 -9.56(17) . . . . ?
C41 Zr1 C52 C53 80.06(16) . . . . ?
N1 Zr1 C52 C53 -122.56(16) . . . . ?
C42 Zr1 C52 C53 90.65(16) . . . . ?
C55 Zr1 C52 C53 -64.31(15) . . . . ?
C54 Zr1 C52 C53 -30.25(14) . . . . ?
C51 Zr1 C52 C53 -126.9(2) . . . . ?
C56 Zr1 C52 C53 -98.07(17) . . . . ?
C51 C52 C53 C54 -0.6(4) . . . . ?
Zr1 C52 C53 C54 63.7(2) . . . . ?
C51 C52 C53 Zr1 -64.3(2) . . . . ?
O21 Zr1 C53 C54 -130.31(15) . . . . ?
O1 Zr1 C53 C54 45.77(15) . . . . ?
C41 Zr1 C53 C54 139.36(17) . . . . ?
N1 Zr1 C53 C54 -22.0(2) . . . . ?
C42 Zr1 C53 C54 132.46(15) . . . . ?
C52 Zr1 C53 C54 -125.8(2) . . . . ?
C55 Zr1 C53 C54 -29.37(14) . . . . ?
C51 Zr1 C53 C54 -96.10(17) . . . . ?
C56 Zr1 C53 C54 -62.69(15) . . . . ?
O21 Zr1 C53 C52 -4.47(17) . . . . ?
O1 Zr1 C53 C52 171.62(15) . . . . ?
C41 Zr1 C53 C52 -94.79(16) . . . . ?
N1 Zr1 C53 C52 103.87(19) . . . . ?
C42 Zr1 C53 C52 -101.69(15) . . . . ?
C55 Zr1 C53 C52 96.47(16) . . . . ?
C54 Zr1 C53 C52 125.8(2) . . . . ?
C51 Zr1 C53 C52 29.74(14) . . . . ?
C56 Zr1 C53 C52 63.15(15) . . . . ?
C52 C53 C54 C55 -1.1(4) . . . . ?
Zr1 C53 C54 C55 62.4(2) . . . . ?
C52 C53 C54 Zr1 -63.5(2) . . . . ?
O21 Zr1 C54 C53 65.02(18) . . . . ?
O1 Zr1 C54 C53 -130.23(17) . . . . ?
C41 Zr1 C54 C53 -40.44(17) . . . . ?
N1 Zr1 C54 C53 167.10(14) . . . . ?
C42 Zr1 C54 C53 -61.35(18) . . . . ?
C52 Zr1 C54 C53 30.46(15) . . . . ?
C55 Zr1 C54 C53 128.1(2) . . . . ?
C51 Zr1 C54 C53 64.45(16) . . . . ?
C56 Zr1 C54 C53 98.64(17) . . . . ?
O21 Zr1 C54 C55 -63.04(18) . . . . ?
O1 Zr1 C54 C55 101.71(15) . . . . ?
C41 Zr1 C54 C55 -168.50(15) . . . . ?
N1 Zr1 C54 C55 39.04(17) . . . . ?
C42 Zr1 C54 C55 170.60(13) . . . . ?
C52 Zr1 C54 C55 -97.60(16) . . . . ?
C53 Zr1 C54 C55 -128.1(2) . . . . ?
C51 Zr1 C54 C55 -63.61(15) . . . . ?
C56 Zr1 C54 C55 -29.42(13) . . . . ?
C53 C54 C55 C56 3.2(4) . . . . ?
Zr1 C54 C55 C56 65.7(2) . . . . ?
C53 C54 C55 Zr1 -62.5(2) . . . . ?
O21 Zr1 C55 C54 131.89(15) . . . . ?
O1 Zr1 C55 C54 -69.94(15) . . . . ?
C41 Zr1 C55 C54 14.68(19) . . . . ?
N1 Zr1 C55 C54 -147.22(15) . . . . ?
C42 Zr1 C55 C54 -19.2(3) . . . . ?
C52 Zr1 C55 C54 62.93(15) . . . . ?
C53 Zr1 C55 C54 29.00(15) . . . . ?
C51 Zr1 C55 C54 96.57(17) . . . . ?
C56 Zr1 C55 C54 127.3(2) . . . . ?
O21 Zr1 C55 C56 4.56(16) . . . . ?
O1 Zr1 C55 C56 162.72(15) . . . . ?
C41 Zr1 C55 C56 -112.66(16) . . . . ?
N1 Zr1 C55 C56 85.44(14) . . . . ?
C42 Zr1 C55 C56 -146.50(18) . . . . ?
C52 Zr1 C55 C56 -64.41(15) . . . . ?
C53 Zr1 C55 C56 -98.34(16) . . . . ?
C54 Zr1 C55 C56 -127.3(2) . . . . ?
C51 Zr1 C55 C56 -30.77(13) . . . . ?
C54 C55 C56 C51 -3.3(3) . . . . ?
Zr1 C55 C56 C51 60.99(18) . . . . ?
C54 C55 C56 C57 174.4(2) . . . . ?
Zr1 C55 C56 C57 -121.3(2) . . . . ?
C54 C55 C56 Zr1 -64.3(2) . . . . ?
C52 C51 C56 C55 1.6(3) . . . . ?
Zr1 C51 C56 C55 -60.66(18) . . . . ?
C52 C51 C56 C57 -176.1(2) . . . . ?
Zr1 C51 C56 C57 121.6(2) . . . . ?
C52 C51 C56 Zr1 62.3(2) . . . . ?
O21 Zr1 C56 C55 -175.76(15) . . . . ?
O1 Zr1 C56 C55 -17.60(15) . . . . ?
C41 Zr1 C56 C55 93.89(17) . . . . ?
N1 Zr1 C56 C55 -97.60(15) . . . . ?
C42 Zr1 C56 C55 127.3(3) . . . . ?
C52 Zr1 C56 C55 96.49(16) . . . . ?
C53 Zr1 C56 C55 62.98(15) . . . . ?
C54 Zr1 C56 C55 29.74(14) . . . . ?
C51 Zr1 C56 C55 125.2(2) . . . . ?
O21 Zr1 C56 C51 59.03(15) . . . . ?
O1 Zr1 C56 C51 -142.80(14) . . . . ?
C41 Zr1 C56 C51 -31.31(19) . . . . ?
N1 Zr1 C56 C51 137.20(15) . . . . ?
C42 Zr1 C56 C51 2.1(3) . . . . ?
C52 Zr1 C56 C51 -28.71(14) . . . . ?
C55 Zr1 C56 C51 -125.2(2) . . . . ?
C53 Zr1 C56 C51 -62.23(15) . . . . ?
C54 Zr1 C56 C51 -95.46(16) . . . . ?
O21 Zr1 C56 C57 -58.33(19) . . . . ?
O1 Zr1 C56 C57 99.83(19) . . . . ?
C41 Zr1 C56 C57 -148.68(18) . . . . ?
N1 Zr1 C56 C57 19.83(19) . . . . ?
C42 Zr1 C56 C57 -115.3(3) . . . . ?
C52 Zr1 C56 C57 -146.1(2) . . . . ?
C55 Zr1 C56 C57 117.4(3) . . . . ?
C53 Zr1 C56 C57 -179.6(2) . . . . ?
C54 Zr1 C56 C57 147.2(2) . . . . ?
C51 Zr1 C56 C57 -117.4(3) . . . . ?
C55 C56 C57 B58 -88.9(3) . . . . ?
C51 C56 C57 B58 88.7(3) . . . . ?
Zr1 C56 C57 B58 -179.82(14) . . . . ?
C56 C57 B58 C61 66.4(3) . . . . ?
C56 C57 B58 C81 -57.5(2) . . . . ?
C56 C57 B58 C71 -177.60(19) . . . . ?
C81 B58 C61 C66 156.7(2) . . . . ?
C71 B58 C61 C66 -80.9(3) . . . . ?
C57 B58 C61 C66 39.3(3) . . . . ?
C81 B58 C61 C62 -29.4(3) . . . . ?
C71 B58 C61 C62 92.9(3) . . . . ?
C57 B58 C61 C62 -146.9(2) . . . . ?
C66 C61 C62 F62 177.5(2) . . . . ?
B58 C61 C62 F62 3.1(4) . . . . ?
C66 C61 C62 C63 -1.4(4) . . . . ?
B58 C61 C62 C63 -175.8(3) . . . . ?
F62 C62 C63 F63 1.4(4) . . . . ?
C61 C62 C63 F63 -179.6(3) . . . . ?
F62 C62 C63 C64 -179.0(3) . . . . ?
C61 C62 C63 C64 0.0(5) . . . . ?
F63 C63 C64 F64 -0.6(5) . . . . ?
C62 C63 C64 F64 179.8(3) . . . . ?
F63 C63 C64 C65 -179.2(3) . . . . ?
C62 C63 C64 C65 1.3(5) . . . . ?
F64 C64 C65 F65 0.5(5) . . . . ?
C63 C64 C65 F65 179.0(3) . . . . ?
F64 C64 C65 C66 -179.5(3) . . . . ?
C63 C64 C65 C66 -0.9(5) . . . . ?
F65 C65 C66 F66 -2.2(4) . . . . ?
C64 C65 C66 F66 177.8(3) . . . . ?
F65 C65 C66 C61 179.3(2) . . . . ?
C64 C65 C66 C61 -0.8(4) . . . . ?
C62 C61 C66 F66 -176.6(2) . . . . ?
B58 C61 C66 F66 -2.1(3) . . . . ?
C62 C61 C66 C65 1.9(4) . . . . ?
B58 C61 C66 C65 176.4(2) . . . . ?
C61 B58 C71 C76 98.4(3) . . . . ?
C81 B58 C71 C76 -138.3(2) . . . . ?
C57 B58 C71 C76 -24.5(3) . . . . ?
C61 B58 C71 C72 -75.6(3) . . . . ?
C81 B58 C71 C72 47.8(3) . . . . ?
C57 B58 C71 C72 161.6(2) . . . . ?
C76 C71 C72 F72 -178.9(2) . . . . ?
B58 C71 C72 F72 -4.2(4) . . . . ?
C76 C71 C72 C73 1.3(4) . . . . ?
B58 C71 C72 C73 176.0(2) . . . . ?
F72 C72 C73 F73 -0.1(4) . . . . ?
C71 C72 C73 F73 179.7(2) . . . . ?
F72 C72 C73 C74 179.8(3) . . . . ?
C71 C72 C73 C74 -0.3(4) . . . . ?
F73 C73 C74 F74 -1.0(4) . . . . ?
C72 C73 C74 F74 179.0(3) . . . . ?
F73 C73 C74 C75 179.2(3) . . . . ?
C72 C73 C74 C75 -0.7(4) . . . . ?
F74 C74 C75 F75 1.4(5) . . . . ?
C73 C74 C75 F75 -178.9(3) . . . . ?
F74 C74 C75 C76 -179.0(3) . . . . ?
C73 C74 C75 C76 0.7(5) . . . . ?
C72 C71 C76 F76 179.6(2) . . . . ?
B58 C71 C76 F76 5.2(4) . . . . ?
C72 C71 C76 C75 -1.2(4) . . . . ?
B58 C71 C76 C75 -175.6(3) . . . . ?
F75 C75 C76 F76 -0.8(4) . . . . ?
C74 C75 C76 F76 179.6(3) . . . . ?
F75 C75 C76 C71 179.9(3) . . . . ?
C74 C75 C76 C71 0.3(5) . . . . ?
C61 B58 C81 C82 -38.5(3) . . . . ?
C71 B58 C81 C82 -155.5(2) . . . . ?
C57 B58 C81 C82 85.8(3) . . . . ?
C61 B58 C81 C86 153.8(2) . . . . ?
C71 B58 C81 C86 36.7(3) . . . . ?
C57 B58 C81 C86 -82.0(2) . . . . ?
C86 C81 C82 F82 175.6(2) . . . . ?
B58 C81 C82 F82 6.8(3) . . . . ?
C86 C81 C82 C83 -1.0(3) . . . . ?
B58 C81 C82 C83 -169.9(2) . . . . ?
F82 C82 C83 F83 2.7(3) . . . . ?
C81 C82 C83 F83 179.5(2) . . . . ?
F82 C82 C83 C84 -175.7(2) . . . . ?
C81 C82 C83 C84 1.1(4) . . . . ?
F83 C83 C84 F84 -0.2(4) . . . . ?
C82 C83 C84 F84 178.1(2) . . . . ?
F83 C83 C84 C85 -179.8(2) . . . . ?
C82 C83 C84 C85 -1.4(4) . . . . ?
F84 C84 C85 F85 1.8(4) . . . . ?
C83 C84 C85 F85 -178.7(2) . . . . ?
F84 C84 C85 C86 -177.9(2) . . . . ?
C83 C84 C85 C86 1.7(4) . . . . ?
F85 C85 C86 F86 -2.9(3) . . . . ?
C84 C85 C86 F86 176.7(2) . . . . ?
F85 C85 C86 C81 178.7(2) . . . . ?
C84 C85 C86 C81 -1.7(4) . . . . ?
C82 C81 C86 F86 -177.1(2) . . . . ?
B58 C81 C86 F86 -8.0(3) . . . . ?
C82 C81 C86 C85 1.3(3) . . . . ?
B58 C81 C86 C85 170.3(2) . . . . ?
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1522004'
_audit_update_record             
;
2016-12-11 deposited with the CCDC.
2017-01-17 downloaded from the CCDC.
;

_audit_creation_date             2011-11-29T09:41:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '3(C39 H50 Cl2 N2 O2 Si2 Zr), 7(C6 H6)'
_chemical_formula_sum            'C159 H192 Cl6 N6 O6 Si6 Zr3'
_chemical_formula_weight         2938.09
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.8689(10)
_cell_length_b                   20.4867(11)
_cell_length_c                   22.9343(13)
_cell_angle_alpha                69.667(2)
_cell_angle_beta                 75.579(2)
_cell_angle_gamma                70.528(2)
_cell_volume                     7748.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9069
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.93
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3084
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.976


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_number            116649
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.961
_reflns_number_total             34197
_reflns_number_gt                23205
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0594P)²+14.9282P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         34197
_refine_ls_number_parameters     1459
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.259
_refine_diff_density_min         -2.184
_refine_diff_density_rms         0.092


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.13241(2) 0.272256(19) 0.870088(18) 0.02679(10) Uani 1 1 d . . .
Cl11 Cl 0.08806(6) 0.23863(6) 0.79661(5) 0.0428(3) Uani 1 1 d . . .
Cl12 Cl 0.26004(6) 0.26905(5) 0.81459(5) 0.0346(2) Uani 1 1 d . . .
Si1 Si 0.03191(9) 0.50911(8) 0.72532(10) 0.0730(6) Uani 1 1 d . . .
Si2 Si 0.24995(7) 0.01676(6) 0.93156(6) 0.0327(3) Uani 1 1 d . . .
N2 N 0.15425(17) 0.31059(16) 0.95108(16) 0.0294(7) Uani 1 1 d . . .
C2 C 0.0937(3) 0.3243(3) 1.0723(2) 0.0448(12) Uani 1 1 d . . .
H2 H 0.0689 0.3268 1.1132 0.054 Uiso 1 1 calc R . .
O11 O 0.08574(16) 0.37774(14) 0.84226(15) 0.0390(7) Uani 1 1 d . . .
C12 C 0.0829(2) 0.4411(2) 0.8499(2) 0.0406(11) Uani 1 1 d . . .
C13 C 0.0982(2) 0.4417(2) 0.9050(2) 0.0372(10) Uani 1 1 d . . .
C14 C 0.1060(2) 0.5072(2) 0.9102(3) 0.0441(12) Uani 1 1 d . . .
C15 C 0.0890(2) 0.5715(2) 0.8596(3) 0.0512(14) Uani 1 1 d . . .
C16 C 0.0652(2) 0.5687(2) 0.8073(3) 0.0559(16) Uani 1 1 d . . .
H16 H 0.0498 0.6129 0.7757 0.067 Uiso 1 1 calc R . .
C17 C 0.0628(2) 0.5057(2) 0.7986(3) 0.0516(14) Uani 1 1 d . . .
C18 C 0.1352(3) 0.5105(3) 0.9596(3) 0.0516(14) Uani 1 1 d . . .
H18 H 0.1487 0.468 0.9933 0.062 Uiso 1 1 calc R . .
C19 C 0.1445(3) 0.5742(3) 0.9600(3) 0.0669(18) Uani 1 1 d . . .
H19 H 0.1649 0.5747 0.9937 0.08 Uiso 1 1 calc R . .
C20 C 0.1247(3) 0.6382(3) 0.9117(4) 0.073(2) Uani 1 1 d . . .
H20 H 0.1301 0.6821 0.9131 0.088 Uiso 1 1 calc R . .
C21 C 0.0975(3) 0.6368(3) 0.8627(3) 0.0657(19) Uani 1 1 d . . .
H21 H 0.0838 0.6801 0.8298 0.079 Uiso 1 1 calc R . .
C22 C 0.1085(2) 0.3758(2) 0.9597(2) 0.0354(10) Uani 1 1 d . . .
C23 C 0.0749(2) 0.3815(2) 1.0200(2) 0.0434(12) Uani 1 1 d . . .
H23 H 0.0388 0.4251 1.0249 0.052 Uiso 1 1 calc R . .
C24 C -0.0245(3) 0.4440(3) 0.7397(3) 0.083(2) Uani 1 1 d . . .
H24A H -0.0472 0.4547 0.7022 0.124 Uiso 1 1 calc R . .
H24B H -0.0649 0.4486 0.7756 0.124 Uiso 1 1 calc R . .
H24C H 0.009 0.3946 0.7488 0.124 Uiso 1 1 calc R . .
C25 C -0.0328(5) 0.6029(3) 0.6976(5) 0.139(4) Uani 1 1 d . . .
H25A H -0.0137 0.6379 0.7048 0.208 Uiso 1 1 calc R . .
H25B H -0.0842 0.6046 0.721 0.208 Uiso 1 1 calc R . .
H25C H -0.0342 0.6148 0.6526 0.208 Uiso 1 1 calc R . .
C26 C 0.1157(4) 0.4938(3) 0.6632(3) 0.075(2) Uani 1 1 d . . .
C27 C 0.1740(4) 0.4209(4) 0.6863(3) 0.083(2) Uani 1 1 d . . .
H27A H 0.2173 0.4146 0.6528 0.125 Uiso 1 1 calc R . .
H27B H 0.1501 0.3815 0.6975 0.125 Uiso 1 1 calc R . .
H27C H 0.1918 0.4201 0.7233 0.125 Uiso 1 1 calc R . .
C28 C 0.0940(6) 0.4920(5) 0.6031(4) 0.129(4) Uani 1 1 d . . .
H28A H 0.1389 0.4888 0.5706 0.193 Uiso 1 1 calc R . .
H28B H 0.0544 0.5362 0.5878 0.193 Uiso 1 1 calc R . .
H28C H 0.0748 0.4498 0.613 0.193 Uiso 1 1 calc R . .
C29 C 0.1582(5) 0.5533(4) 0.6428(3) 0.107(3) Uani 1 1 d . . .
H29A H 0.1702 0.558 0.6801 0.16 Uiso 1 1 calc R . .
H29B H 0.1258 0.5995 0.6208 0.16 Uiso 1 1 calc R . .
H29C H 0.2054 0.5398 0.6146 0.16 Uiso 1 1 calc R . .
O31 O 0.16857(14) 0.17651(13) 0.93099(12) 0.0266(6) Uani 1 1 d . . .
C32 C 0.2263(2) 0.14786(19) 0.96581(17) 0.0247(8) Uani 1 1 d . . .
C33 C 0.2369(2) 0.1898(2) 0.99708(18) 0.0266(8) Uani 1 1 d . . .
C34 C 0.3030(2) 0.1639(2) 1.02816(18) 0.0308(9) Uani 1 1 d . . .
C35 C 0.3507(2) 0.0933(2) 1.03008(19) 0.0336(9) Uani 1 1 d . . .
C36 C 0.3324(2) 0.0502(2) 1.00209(19) 0.0333(9) Uani 1 1 d . . .
H36 H 0.3631 0.0019 1.0062 0.04 Uiso 1 1 calc R . .
C37 C 0.2715(2) 0.0756(2) 0.96909(18) 0.0287(8) Uani 1 1 d . . .
C38 C 0.4174(2) 0.0670(3) 1.0590(2) 0.0425(11) Uani 1 1 d . . .
H38 H 0.4497 0.02 1.0599 0.051 Uiso 1 1 calc R . .
C39 C 0.4351(3) 0.1083(3) 1.0851(2) 0.0498(13) Uani 1 1 d . . .
H39 H 0.4793 0.0898 1.1049 0.06 Uiso 1 1 calc R . .
C40 C 0.3884(3) 0.1784(3) 1.0831(2) 0.0493(12) Uani 1 1 d . . .
H40 H 0.4017 0.2072 1.1011 0.059 Uiso 1 1 calc R . .
C41 C 0.3239(2) 0.2059(3) 1.0555(2) 0.0382(10) Uani 1 1 d . . .
H41 H 0.293 0.2534 1.0546 0.046 Uiso 1 1 calc R . .
C42 C 0.1788(2) 0.2572(2) 1.00310(19) 0.0290(9) Uani 1 1 d . . .
C43 C 0.1494(2) 0.2636(2) 1.0638(2) 0.0371(10) Uani 1 1 d . . .
H43 H 0.1679 0.2259 1.0991 0.045 Uiso 1 1 calc R . .
C44 C 0.2573(3) 0.0592(3) 0.8447(2) 0.0443(11) Uani 1 1 d . . .
H44A H 0.3082 0.0662 0.8278 0.066 Uiso 1 1 calc R . .
H44B H 0.2192 0.1062 0.8356 0.066 Uiso 1 1 calc R . .
H44C H 0.2485 0.0276 0.8251 0.066 Uiso 1 1 calc R . .
C45 C 0.3251(3) -0.0713(2) 0.9473(3) 0.0531(13) Uani 1 1 d . . .
H45A H 0.3184 -0.1024 0.9261 0.08 Uiso 1 1 calc R . .
H45B H 0.321 -0.0951 0.9927 0.08 Uiso 1 1 calc R . .
H45C H 0.3754 -0.0625 0.9315 0.08 Uiso 1 1 calc R . .
C46 C 0.1525(3) -0.0007(2) 0.9672(2) 0.0403(10) Uani 1 1 d . . .
C47 C 0.1340(3) -0.0022(3) 1.0360(2) 0.0569(14) Uani 1 1 d . . .
H47A H 0.0861 -0.0152 1.0548 0.085 Uiso 1 1 calc R . .
H47B H 0.1291 0.0457 1.0391 0.085 Uiso 1 1 calc R . .
H47C H 0.175 -0.038 1.0586 0.085 Uiso 1 1 calc R . .
C48 C 0.1534(3) -0.0734(3) 0.9616(3) 0.0558(14) Uani 1 1 d . . .
H48A H 0.1911 -0.1124 0.9857 0.084 Uiso 1 1 calc R . .
H48B H 0.1666 -0.0727 0.9173 0.084 Uiso 1 1 calc R . .
H48C H 0.103 -0.0817 0.9782 0.084 Uiso 1 1 calc R . .
C49 C 0.0884(3) 0.0578(3) 0.9325(3) 0.0523(13) Uani 1 1 d . . .
H49A H 0.0396 0.0473 0.9526 0.078 Uiso 1 1 calc R . .
H49B H 0.0981 0.0581 0.8884 0.078 Uiso 1 1 calc R . .
H49C H 0.0868 0.1053 0.9346 0.078 Uiso 1 1 calc R . .
N51 N 0.0111(2) 0.2612(2) 0.93284(19) 0.0453(6) Uani 1 1 d . . .
H51 H -0.0001 0.2279 0.9199 0.054 Uiso 1 1 calc R . .
C52 C 0.0064(3) 0.2293(3) 1.0015(3) 0.0620(6) Uani 1 1 d . . .
H52A H 0.0111 0.2638 1.0202 0.093 Uiso 1 1 calc R . .
H52B H 0.0477 0.1847 1.011 0.093 Uiso 1 1 calc R . .
H52C H -0.0426 0.2182 1.0189 0.093 Uiso 1 1 calc R . .
C53 C -0.0533(3) 0.3269(3) 0.9174(3) 0.0620(6) Uani 1 1 d . . .
H53A H -0.1014 0.3149 0.9379 0.093 Uiso 1 1 calc R . .
H53B H -0.0525 0.3448 0.8717 0.093 Uiso 1 1 calc R . .
H53C H -0.0485 0.3644 0.9324 0.093 Uiso 1 1 calc R . .
Zr2 Zr 0.43450(2) 0.21954(2) 0.552024(19) 0.02963(10) Uani 1 1 d . . .
Cl21 Cl 0.38692(9) 0.14993(7) 0.51171(9) 0.0743(5) Uani 1 1 d . . .
Cl22 Cl 0.53875(6) 0.24221(6) 0.46674(5) 0.0413(3) Uani 1 1 d . . .
Si11 Si 0.29078(9) 0.40568(8) 0.39854(7) 0.0565(4) Uani 1 1 d . . .
Si12 Si 0.62164(7) -0.01312(6) 0.61631(6) 0.0331(3) Uani 1 1 d . . .
N101 N 0.46284(17) 0.29036(17) 0.60511(15) 0.0263(7) Uani 1 1 d . . .
C102 C 0.4158(2) 0.3347(2) 0.71474(19) 0.0319(9) Uani 1 1 d . . .
H102 H 0.3957 0.3471 0.753 0.038 Uiso 1 1 calc R . .
O111 O 0.36469(16) 0.31567(15) 0.52039(14) 0.0362(7) Uani 1 1 d . . .
C112 C 0.3585(2) 0.3867(2) 0.5074(2) 0.0343(9) Uani 1 1 d . . .
C113 C 0.3859(2) 0.4089(2) 0.54555(19) 0.0306(9) Uani 1 1 d . . .
C114 C 0.3863(2) 0.4834(2) 0.52835(19) 0.0321(9) Uani 1 1 d . . .
C115 C 0.3514(3) 0.5330(2) 0.4755(2) 0.0410(11) Uani 1 1 d . . .
C116 C 0.3193(3) 0.5074(2) 0.4411(2) 0.0493(12) Uani 1 1 d . . .
H116 H 0.2939 0.5415 0.4074 0.059 Uiso 1 1 calc R . .
C117 C 0.3231(3) 0.4359(2) 0.4540(2) 0.0464(12) Uani 1 1 d . . .
C118 C 0.4242(2) 0.5104(2) 0.5572(2) 0.0336(9) Uani 1 1 d . . .
H118 H 0.4491 0.4786 0.592 0.04 Uiso 1 1 calc R . .
C119 C 0.4258(2) 0.5815(2) 0.5360(2) 0.0387(10) Uani 1 1 d . . .
H119 H 0.452 0.5978 0.5561 0.046 Uiso 1 1 calc R . .
C120 C 0.3893(3) 0.6303(2) 0.4851(2) 0.0458(12) Uani 1 1 d . . .
H120 H 0.3898 0.6796 0.4714 0.055 Uiso 1 1 calc R . .
C121 C 0.3534(3) 0.6063(2) 0.4558(2) 0.0483(12) Uani 1 1 d . . .
H121 H 0.329 0.6393 0.4211 0.058 Uiso 1 1 calc R . .
C122 C 0.4137(2) 0.3575(2) 0.60471(18) 0.0272(8) Uani 1 1 d . . .
C123 C 0.3891(2) 0.3790(2) 0.65972(19) 0.0282(8) Uani 1 1 d . . .
H123 H 0.3535 0.4247 0.659 0.034 Uiso 1 1 calc R . .
C124 C 0.3656(3) 0.3291(3) 0.3734(3) 0.0583(14) Uani 1 1 d . . .
H12A H 0.3608 0.283 0.4041 0.088 Uiso 1 1 calc R . .
H12B H 0.4161 0.3345 0.3708 0.088 Uiso 1 1 calc R . .
H12C H 0.359 0.33 0.332 0.088 Uiso 1 1 calc R . .
C125 C 0.2740(4) 0.4821(4) 0.3248(3) 0.086(2) Uani 1 1 d . . .
H12D H 0.261 0.4657 0.2945 0.129 Uiso 1 1 calc R . .
H12E H 0.3202 0.4984 0.3067 0.129 Uiso 1 1 calc R . .
H12F H 0.2321 0.5223 0.3347 0.129 Uiso 1 1 calc R . .
C126 C 0.2097(5) 0.3850(4) 0.4355(3) 0.102(3) Uani 1 1 d . . .
C127 C 0.2022(3) 0.3272(4) 0.5007(3) 0.077(2) Uani 1 1 d . . .
H12G H 0.2056 0.3458 0.5336 0.115 Uiso 1 1 calc R . .
H12H H 0.2433 0.2828 0.5002 0.115 Uiso 1 1 calc R . .
H12I H 0.153 0.3167 0.5091 0.115 Uiso 1 1 calc R . .
C128 C 0.1348(4) 0.4503(5) 0.4345(4) 0.107(3) Uani 1 1 d . . .
H12J H 0.0901 0.4314 0.4505 0.161 Uiso 1 1 calc R . .
H12K H 0.1318 0.4817 0.3913 0.161 Uiso 1 1 calc R . .
H12L H 0.1362 0.4782 0.4611 0.161 Uiso 1 1 calc R . .
C129 C 0.1884(6) 0.3395(6) 0.3911(5) 0.151(4) Uani 1 1 d . . .
H12M H 0.2214 0.2899 0.3989 0.227 Uiso 1 1 calc R . .
H12N H 0.1969 0.3651 0.3462 0.227 Uiso 1 1 calc R . .
H12O H 0.1351 0.3384 0.4038 0.227 Uiso 1 1 calc R . .
O131 O 0.50164(15) 0.14121(14) 0.60945(13) 0.0296(6) Uani 1 1 d . . .
C132 C 0.5620(2) 0.1320(2) 0.63590(18) 0.0274(8) Uani 1 1 d . . .
C133 C 0.6212(2) 0.0650(2) 0.64248(18) 0.0285(8) Uani 1 1 d . . .
C134 C 0.6818(2) 0.0592(2) 0.66884(19) 0.0315(9) Uani 1 1 d . . .
H134 H 0.7208 0.0149 0.6752 0.038 Uiso 1 1 calc R . .
C135 C 0.6893(2) 0.1160(2) 0.68707(19) 0.0299(9) Uani 1 1 d . . .
C136 C 0.6305(2) 0.1816(2) 0.67979(17) 0.0267(8) Uani 1 1 d . . .
C137 C 0.5641(2) 0.1874(2) 0.65613(17) 0.0268(8) Uani 1 1 d . . .
C138 C 0.7553(2) 0.1084(2) 0.7110(2) 0.0369(10) Uani 1 1 d . . .
H138 H 0.7941 0.064 0.7168 0.044 Uiso 1 1 calc R . .
C139 C 0.7634(2) 0.1646(3) 0.7255(2) 0.0407(10) Uani 1 1 d . . .
H139 H 0.8072 0.1589 0.7422 0.049 Uiso 1 1 calc R . .
C140 C 0.7070(2) 0.2308(2) 0.7158(2) 0.0374(10) Uani 1 1 d . . .
H140 H 0.7135 0.2701 0.7248 0.045 Uiso 1 1 calc R . .
C141 C 0.6423(2) 0.2396(2) 0.69335(19) 0.0315(9) Uani 1 1 d . . .
H141 H 0.6049 0.285 0.6868 0.038 Uiso 1 1 calc R . .
C142 C 0.4973(2) 0.2514(2) 0.65761(18) 0.0270(8) Uani 1 1 d . . .
C143 C 0.4727(2) 0.2715(2) 0.71299(19) 0.0302(9) Uani 1 1 d . . .
H143 H 0.495 0.2419 0.7496 0.036 Uiso 1 1 calc R . .
C144 C 0.7233(3) -0.0651(2) 0.5996(2) 0.0453(11) Uani 1 1 d . . .
H14A H 0.7258 -0.1024 0.5812 0.068 Uiso 1 1 calc R . .
H14B H 0.7449 -0.0879 0.6389 0.068 Uiso 1 1 calc R . .
H14C H 0.7523 -0.032 0.5701 0.068 Uiso 1 1 calc R . .
C145 C 0.5798(3) 0.0186(3) 0.5425(2) 0.0574(14) Uani 1 1 d . . .
H14D H 0.5964 0.0608 0.5138 0.086 Uiso 1 1 calc R . .
H14E H 0.5242 0.032 0.5525 0.086 Uiso 1 1 calc R . .
H14F H 0.5967 -0.0203 0.5224 0.086 Uiso 1 1 calc R . .
C146 C 0.5715(3) -0.0756(2) 0.6830(2) 0.0443(11) Uani 1 1 d . . .
C147 C 0.4885(3) -0.0363(3) 0.6991(3) 0.0765(19) Uani 1 1 d . . .
H14G H 0.4625 -0.0703 0.7314 0.115 Uiso 1 1 calc R . .
H14H H 0.464 -0.0168 0.6613 0.115 Uiso 1 1 calc R . .
H14I H 0.4854 0.0033 0.715 0.115 Uiso 1 1 calc R . .
C148 C 0.6105(4) -0.1035(3) 0.7418(3) 0.0694(17) Uani 1 1 d . . .
H14J H 0.6087 -0.0625 0.7553 0.104 Uiso 1 1 calc R . .
H14K H 0.6636 -0.1301 0.7319 0.104 Uiso 1 1 calc R . .
H14L H 0.584 -0.1358 0.7757 0.104 Uiso 1 1 calc R . .
C149 C 0.5765(4) -0.1419(3) 0.6634(3) 0.0698(17) Uani 1 1 d . . .
H14M H 0.5529 -0.1754 0.6987 0.105 Uiso 1 1 calc R . .
H14N H 0.6299 -0.1663 0.652 0.105 Uiso 1 1 calc R . .
H14O H 0.5497 -0.1262 0.6273 0.105 Uiso 1 1 calc R . .
N151 N 0.3302(2) 0.1999(2) 0.63049(19) 0.0453(6) Uani 1 1 d . . .
H151 H 0.2958 0.2004 0.6074 0.054 Uiso 1 1 calc R . .
C152 C 0.2878(3) 0.2512(3) 0.6605(3) 0.0620(6) Uani 1 1 d . . .
H15A H 0.2415 0.2381 0.6851 0.093 Uiso 1 1 calc R . .
H15B H 0.274 0.2984 0.6292 0.093 Uiso 1 1 calc R . .
H15C H 0.3176 0.2538 0.6887 0.093 Uiso 1 1 calc R . .
C153 C 0.3408(3) 0.1264(3) 0.6758(3) 0.0620(6) Uani 1 1 d . . .
H15D H 0.3672 0.123 0.709 0.093 Uiso 1 1 calc R . .
H15E H 0.371 0.0904 0.6538 0.093 Uiso 1 1 calc R . .
H15F H 0.291 0.1174 0.6947 0.093 Uiso 1 1 calc R . .
Zr3 Zr 0.753405(19) 0.181341(18) 0.225130(17) 0.02276(9) Uani 1 1 d . . .
Cl31 Cl 0.69145(6) 0.10607(5) 0.20710(5) 0.0329(2) Uani 1 1 d . . .
Cl32 Cl 0.86812(6) 0.17299(5) 0.14764(5) 0.0355(2) Uani 1 1 d . . .
Si21 Si 0.64933(7) 0.34437(6) 0.03983(5) 0.0313(2) Uani 1 1 d . . .
Si22 Si 0.93154(7) -0.04321(6) 0.30725(6) 0.0336(3) Uani 1 1 d . . .
N201 N 0.78218(16) 0.26584(15) 0.26333(14) 0.0232(6) Uani 1 1 d . . .
C202 C 0.7235(2) 0.3238(2) 0.36466(19) 0.0329(9) Uani 1 1 d . . .
H202 H 0.6997 0.3405 0.4005 0.039 Uiso 1 1 calc R . .
O211 O 0.69649(14) 0.27504(13) 0.17448(12) 0.0263(6) Uani 1 1 d . . .
C212 C 0.6897(2) 0.34652(18) 0.15494(18) 0.0238(8) Uani 1 1 d . . .
C213 C 0.70641(19) 0.37736(19) 0.19306(18) 0.0243(8) Uani 1 1 d . . .
C214 C 0.70181(19) 0.45364(19) 0.17136(18) 0.0248(8) Uani 1 1 d . . .
C215 C 0.6744(2) 0.4952(2) 0.11310(19) 0.0284(8) Uani 1 1 d . . .
C216 C 0.6563(2) 0.4604(2) 0.07720(19) 0.0295(9) Uani 1 1 d . . .
H216 H 0.6376 0.489 0.0388 0.035 Uiso 1 1 calc R . .
C217 C 0.6646(2) 0.3870(2) 0.09535(19) 0.0279(8) Uani 1 1 d . . .
C218 C 0.7266(2) 0.4897(2) 0.20212(19) 0.0285(8) Uani 1 1 d . . .
H218 H 0.7476 0.463 0.2398 0.034 Uiso 1 1 calc R . .
C219 C 0.7205(2) 0.5626(2) 0.1781(2) 0.0329(9) Uani 1 1 d . . .
H219 H 0.737 0.5855 0.1998 0.039 Uiso 1 1 calc R . .
C220 C 0.6904(2) 0.6038(2) 0.1221(2) 0.0359(10) Uani 1 1 d . . .
H220 H 0.6856 0.6543 0.1066 0.043 Uiso 1 1 calc R . .
C221 C 0.6683(2) 0.5706(2) 0.0904(2) 0.0344(9) Uani 1 1 d . . .
H221 H 0.6483 0.5984 0.0524 0.041 Uiso 1 1 calc R . .
C222 C 0.72943(19) 0.33247(19) 0.25609(17) 0.0229(8) Uani 1 1 d . . .
C223 C 0.6975(2) 0.3603(2) 0.30742(19) 0.0288(9) Uani 1 1 d . . .
H223 H 0.6579 0.4042 0.303 0.035 Uiso 1 1 calc R . .
C224 C 0.7264(3) 0.2593(2) 0.0367(2) 0.0453(11) Uani 1 1 d . . .
H22A H 0.728 0.2475 -0.0016 0.068 Uiso 1 1 calc R . .
H22B H 0.7161 0.2196 0.0736 0.068 Uiso 1 1 calc R . .
H22C H 0.7754 0.2662 0.0365 0.068 Uiso 1 1 calc R . .
C225 C 0.6576(3) 0.4100(2) -0.0408(2) 0.0437(11) Uani 1 1 d . . .
H22D H 0.7086 0.4175 -0.0525 0.066 Uiso 1 1 calc R . .
H22E H 0.6195 0.4563 -0.0408 0.066 Uiso 1 1 calc R . .
H22F H 0.6491 0.3907 -0.0712 0.066 Uiso 1 1 calc R . .
C226 C 0.5519(2) 0.3279(2) 0.0596(2) 0.0378(10) Uani 1 1 d . . .
C227 C 0.4896(3) 0.3997(3) 0.0503(3) 0.0553(13) Uani 1 1 d . . .
H22G H 0.4397 0.3902 0.0606 0.083 Uiso 1 1 calc R . .
H22H H 0.4969 0.4292 0.0064 0.083 Uiso 1 1 calc R . .
H22I H 0.4925 0.4257 0.078 0.083 Uiso 1 1 calc R . .
C228 C 0.5378(3) 0.2810(3) 0.1281(2) 0.0533(13) Uani 1 1 d . . .
H22J H 0.5378 0.307 0.1568 0.08 Uiso 1 1 calc R . .
H22K H 0.5781 0.2354 0.1348 0.08 Uiso 1 1 calc R . .
H22L H 0.4885 0.2709 0.1362 0.08 Uiso 1 1 calc R . .
C229 C 0.5468(3) 0.2877(3) 0.0157(3) 0.0610(15) Uani 1 1 d . . .
H22M H 0.4962 0.2797 0.0253 0.092 Uiso 1 1 calc R . .
H22N H 0.5855 0.241 0.0222 0.092 Uiso 1 1 calc R . .
H22O H 0.5553 0.3168 -0.0281 0.092 Uiso 1 1 calc R . .
O231 O 0.81322(14) 0.11155(13) 0.29200(12) 0.0260(6) Uani 1 1 d . . .
C232 C 0.8754(2) 0.10769(19) 0.31348(17) 0.0245(8) Uani 1 1 d . . .
C233 C 0.9332(2) 0.0403(2) 0.32428(18) 0.0271(8) Uani 1 1 d . . .
C234 C 0.9939(2) 0.0378(2) 0.34878(19) 0.0323(9) Uani 1 1 d . . .
H234 H 1.0329 -0.0064 0.3574 0.039 Uiso 1 1 calc R . .
C235 C 1.0014(2) 0.0980(2) 0.36182(18) 0.0288(8) Uani 1 1 d . . .
C236 C 0.9440(2) 0.1648(2) 0.34863(17) 0.0257(8) Uani 1 1 d . . .
C237 C 0.8791(2) 0.16832(19) 0.32490(17) 0.0235(8) Uani 1 1 d . . .
C238 C 1.0660(2) 0.0917(2) 0.38694(19) 0.0347(9) Uani 1 1 d . . .
H238 H 1.1044 0.047 0.395 0.042 Uiso 1 1 calc R . .
C239 C 1.0733(2) 0.1493(2) 0.3995(2) 0.0373(10) Uani 1 1 d . . .
H239 H 1.1155 0.1442 0.4179 0.045 Uiso 1 1 calc R . .
C240 C 1.0182(3) 0.2163(2) 0.3854(2) 0.0378(10) Uani 1 1 d . . .
H240 H 1.024 0.2565 0.3935 0.045 Uiso 1 1 calc R . .
C241 C 0.9561(2) 0.2243(2) 0.35996(19) 0.0324(9) Uani 1 1 d . . .
H241 H 0.9205 0.2705 0.3497 0.039 Uiso 1 1 calc R . .
C242 C 0.8137(2) 0.23456(19) 0.31789(17) 0.0231(8) Uani 1 1 d . . .
C243 C 0.7839(2) 0.2634(2) 0.36886(19) 0.0299(9) Uani 1 1 d . . .
H243 H 0.8058 0.2409 0.4065 0.036 Uiso 1 1 calc R . .
C244 C 1.0333(3) -0.0975(3) 0.2947(3) 0.0555(14) Uani 1 1 d . . .
H24D H 1.0355 -0.1405 0.2838 0.083 Uiso 1 1 calc R . .
H24E H 1.0552 -0.1126 0.3334 0.083 Uiso 1 1 calc R . .
H24F H 1.0622 -0.0679 0.2604 0.083 Uiso 1 1 calc R . .
C245 C 0.8929(3) -0.0225(2) 0.2336(2) 0.0498(12) Uani 1 1 d . . .
H24G H 0.9163 0.0123 0.1997 0.075 Uiso 1 1 calc R . .
H24H H 0.8377 -0.0017 0.2404 0.075 Uiso 1 1 calc R . .
H24I H 0.9044 -0.0671 0.222 0.075 Uiso 1 1 calc R . .
C246 C 0.8762(3) -0.0983(2) 0.3763(2) 0.0447(11) Uani 1 1 d . . .
C247 C 0.7960(3) -0.0522(3) 0.3924(3) 0.0574(14) Uani 1 1 d . . .
H24J H 0.77 -0.0326 0.3555 0.086 Uiso 1 1 calc R . .
H24K H 0.7989 -0.0122 0.4051 0.086 Uiso 1 1 calc R . .
H24L H 0.7676 -0.082 0.4271 0.086 Uiso 1 1 calc R . .
C248 C 0.9165(4) -0.1287(3) 0.4347(3) 0.0643(16) Uani 1 1 d . . .
H24M H 0.9229 -0.0887 0.4452 0.097 Uiso 1 1 calc R . .
H24N H 0.9665 -0.1615 0.4258 0.097 Uiso 1 1 calc R . .
H24O H 0.8859 -0.1551 0.4703 0.097 Uiso 1 1 calc R . .
C249 C 0.8704(4) -0.1620(3) 0.3584(3) 0.0616(15) Uani 1 1 d . . .
H24P H 0.8439 -0.1921 0.3944 0.092 Uiso 1 1 calc R . .
H24Q H 0.9216 -0.191 0.3465 0.092 Uiso 1 1 calc R . .
H24R H 0.8421 -0.1432 0.3228 0.092 Uiso 1 1 calc R . .
N251 N 0.6525(2) 0.1940(2) 0.31252(19) 0.0453(6) Uani 1 1 d . . .
H251 H 0.6666 0.2167 0.3348 0.054 Uiso 1 1 calc R . .
C252 C 0.5785(3) 0.2410(3) 0.2935(3) 0.0620(6) Uani 1 1 d . . .
H25D H 0.5625 0.221 0.2675 0.093 Uiso 1 1 calc R . .
H25E H 0.5835 0.2896 0.2694 0.093 Uiso 1 1 calc R . .
H25F H 0.5404 0.2437 0.3311 0.093 Uiso 1 1 calc R . .
C253 C 0.6424(3) 0.1246(3) 0.3576(3) 0.0620(6) Uani 1 1 d . . .
H25G H 0.6043 0.134 0.3937 0.093 Uiso 1 1 calc R . .
H25H H 0.6909 0.0946 0.3721 0.093 Uiso 1 1 calc R . .
H25I H 0.6253 0.0992 0.3369 0.093 Uiso 1 1 calc R . .
C301 C 0.8703(4) 0.2695(4) 0.8207(3) 0.0868(8) Uani 1 1 d D . .
H301 H 0.9231 0.2663 0.8109 0.104 Uiso 1 1 calc R . .
C302 C 0.8162(4) 0.3370(4) 0.8026(3) 0.0868(8) Uani 1 1 d D . .
H302 H 0.8328 0.3792 0.7801 0.104 Uiso 1 1 calc R . .
C303 C 0.7407(4) 0.3420(4) 0.8169(3) 0.0868(8) Uani 1 1 d D . .
H303 H 0.7042 0.3873 0.8045 0.104 Uiso 1 1 calc R . .
C304 C 0.7178(4) 0.2796(4) 0.8501(3) 0.0868(8) Uani 1 1 d D . .
H304 H 0.6651 0.2823 0.8601 0.104 Uiso 1 1 calc R . .
C305 C 0.7696(4) 0.2149(4) 0.8684(3) 0.0868(8) Uani 1 1 d D . .
H305 H 0.7527 0.1732 0.8924 0.104 Uiso 1 1 calc R . .
C306 C 0.8457(4) 0.2089(4) 0.8527(3) 0.0868(8) Uani 1 1 d D . .
H306 H 0.8815 0.1629 0.8638 0.104 Uiso 1 1 calc R . .
C311 C 0.9414(4) 0.3281(4) 0.6455(4) 0.0975(10) Uani 1 1 d D . .
H311 H 0.9575 0.3282 0.6816 0.117 Uiso 1 1 calc R . .
C312 C 0.8752(4) 0.3100(4) 0.6518(4) 0.0975(10) Uani 1 1 d D . .
H312 H 0.8448 0.298 0.6917 0.117 Uiso 1 1 calc R . .
C313 C 0.8548(4) 0.3100(4) 0.5986(4) 0.0975(10) Uani 1 1 d D . .
H313 H 0.8084 0.2994 0.6019 0.117 Uiso 1 1 calc R . .
C314 C 0.8995(4) 0.3250(4) 0.5396(4) 0.0975(10) Uani 1 1 d D . .
H314 H 0.8846 0.3235 0.5035 0.117 Uiso 1 1 calc R . .
C315 C 0.9661(4) 0.3420(4) 0.5353(4) 0.0975(10) Uani 1 1 d D . .
H315 H 0.9989 0.3508 0.4962 0.117 Uiso 1 1 calc R . .
C316 C 0.9840(5) 0.3460(4) 0.5874(4) 0.0975(10) Uani 1 1 d D . .
H316 H 1.0275 0.3617 0.5835 0.117 Uiso 1 1 calc R . .
C321 C 0.5916(4) 0.1187(4) 0.8456(3) 0.0893(10) Uani 1 1 d D . .
H321 H 0.6451 0.1042 0.8336 0.107 Uiso 1 1 calc R . .
C322 C 0.5608(4) 0.1641(4) 0.8842(3) 0.0893(10) Uani 1 1 d D . .
H322 H 0.593 0.1805 0.8985 0.107 Uiso 1 1 calc R . .
C323 C 0.4822(4) 0.1850(4) 0.9014(3) 0.0893(10) Uani 1 1 d D . .
H323 H 0.4597 0.2163 0.9274 0.107 Uiso 1 1 calc R . .
C324 C 0.4386(4) 0.1593(4) 0.8801(3) 0.0893(10) Uani 1 1 d D . .
H324 H 0.3849 0.1728 0.8917 0.107 Uiso 1 1 calc R . .
C325 C 0.4703(4) 0.1147(4) 0.8425(3) 0.0893(10) Uani 1 1 d D . .
H325 H 0.4388 0.0973 0.8284 0.107 Uiso 1 1 calc R . .
C326 C 0.5468(4) 0.0952(4) 0.8251(3) 0.0893(10) Uani 1 1 d D . .
H326 H 0.5687 0.0648 0.7984 0.107 Uiso 1 1 calc R . .
C331 C 0.7790(3) 0.1876(3) 0.5436(2) 0.0524(5) Uani 1 1 d D . .
H331 H 0.7564 0.225 0.5635 0.063 Uiso 1 1 calc R . .
C332 C 0.7341(3) 0.1637(3) 0.5211(2) 0.0524(5) Uani 1 1 d D . .
H332 H 0.6806 0.1845 0.5249 0.063 Uiso 1 1 calc R . .
C333 C 0.7681(3) 0.1087(3) 0.4927(2) 0.0524(5) Uani 1 1 d D . .
H333 H 0.7375 0.0918 0.4771 0.063 Uiso 1 1 calc R . .
C334 C 0.8457(3) 0.0783(3) 0.4869(2) 0.0524(5) Uani 1 1 d D . .
H334 H 0.8685 0.0408 0.4673 0.063 Uiso 1 1 calc R . .
C335 C 0.8900(3) 0.1024(3) 0.5095(2) 0.0524(5) Uani 1 1 d D . .
H335 H 0.9434 0.0812 0.506 0.063 Uiso 1 1 calc R . .
C336 C 0.8571(3) 0.1572(3) 0.5373(2) 0.0524(5) Uani 1 1 d D . .
H336 H 0.8881 0.1743 0.5523 0.063 Uiso 1 1 calc R . .
C341 C 0.4757(4) 0.4846(4) 0.3060(4) 0.0969(10) Uani 1 1 d D . .
H341 H 0.4754 0.4548 0.3483 0.116 Uiso 1 1 calc R . .
C342 C 0.4613(4) 0.5597(4) 0.2911(4) 0.0969(10) Uani 1 1 d D . .
H342 H 0.4495 0.5815 0.3239 0.116 Uiso 1 1 calc R . .
C343 C 0.4638(4) 0.6012(5) 0.2311(4) 0.0969(10) Uani 1 1 d D . .
H343 H 0.4549 0.6519 0.2222 0.116 Uiso 1 1 calc R . .
C344 C 0.4790(4) 0.5718(4) 0.1826(4) 0.0969(10) Uani 1 1 d D . .
H344 H 0.4817 0.6016 0.1403 0.116 Uiso 1 1 calc R . .
C345 C 0.4899(4) 0.5004(4) 0.1956(4) 0.0969(10) Uani 1 1 d D . .
H345 H 0.4975 0.4798 0.1625 0.116 Uiso 1 1 calc R . .
C346 C 0.4901(4) 0.4563(5) 0.2576(4) 0.0969(10) Uani 1 1 d D . .
H346 H 0.5006 0.4055 0.266 0.116 Uiso 1 1 calc R . .
C351 C 0.1836(3) 0.1369(3) 0.2201(2) 0.0655(7) Uani 1 1 d D . .
H351 H 0.2128 0.1504 0.24 0.079 Uiso 1 1 calc R . .
C352 C 0.1049(3) 0.1657(3) 0.2264(2) 0.0655(7) Uani 1 1 d D . .
H352 H 0.0802 0.1993 0.25 0.079 Uiso 1 1 calc R . .
C353 C 0.0629(4) 0.1446(3) 0.1975(2) 0.0655(7) Uani 1 1 d D . .
H353 H 0.0092 0.1637 0.2015 0.079 Uiso 1 1 calc R . .
C354 C 0.0991(3) 0.0961(3) 0.1632(3) 0.0655(7) Uani 1 1 d D . .
H354 H 0.0704 0.0814 0.1439 0.079 Uiso 1 1 calc R . .
C355 C 0.1778(3) 0.0685(4) 0.1570(2) 0.0655(7) Uani 1 1 d D . .
H355 H 0.2028 0.0353 0.133 0.079 Uiso 1 1 calc R . .
C356 C 0.2193(4) 0.0891(3) 0.1852(2) 0.0655(7) Uani 1 1 d D . .
H356 H 0.273 0.0702 0.1807 0.079 Uiso 1 1 calc R . .
C361 C 0.7901(7) 0.5365(6) 0.8570(5) 0.1466(17) Uani 1 1 d D . .
H361 H 0.8127 0.4869 0.8761 0.176 Uiso 1 1 calc R . .
C362 C 0.7271(7) 0.5545(6) 0.8339(5) 0.1466(17) Uani 1 1 d D . .
H362 H 0.7058 0.5178 0.8357 0.176 Uiso 1 1 calc R . .
C363 C 0.8235(7) 0.5853(6) 0.8547(5) 0.1466(17) Uani 1 1 d D . .
H363 H 0.8715 0.571 0.8682 0.176 Uiso 1 1 calc R . .
C364 C 0.7841(7) 0.6613(6) 0.8308(5) 0.1466(17) Uani 1 1 d D . .
H364 H 0.8043 0.6981 0.8307 0.176 Uiso 1 1 calc R . .
C365 C 0.7219(7) 0.6774(6) 0.8100(5) 0.1466(17) Uani 1 1 d D . .
H365 H 0.6954 0.7271 0.7962 0.176 Uiso 1 1 calc R . .
C366 C 0.6906(7) 0.6273(6) 0.8065(5) 0.1466(17) Uani 1 1 d D . .
H366 H 0.647 0.641 0.7867 0.176 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 O11 1.976(3) . ?
Zr1 O31 1.986(2) . ?
Zr1 N51 2.417(4) . ?
Zr1 N2 2.418(3) . ?
Zr1 Cl12 2.4185(10) . ?
Zr1 Cl11 2.4307(12) . ?
Si1 C26 1.867(8) . ?
Si1 C24 1.868(5) . ?
Si1 C17 1.883(6) . ?
Si1 C25 1.887(6) . ?
Si2 C44 1.867(5) . ?
Si2 C45 1.869(5) . ?
Si2 C37 1.892(4) . ?
Si2 C46 1.915(5) . ?
N2 C42 1.366(5) . ?
N2 C22 1.379(5) . ?
C2 C43 1.372(6) . ?
C2 C23 1.377(7) . ?
C2 H2 0.95 . ?
O11 C12 1.351(5) . ?
C12 C13 1.370(7) . ?
C12 C17 1.444(6) . ?
C13 C14 1.445(6) . ?
C13 C22 1.484(6) . ?
C14 C18 1.408(7) . ?
C14 C15 1.423(7) . ?
C15 C16 1.406(8) . ?
C15 C21 1.426(7) . ?
C16 C17 1.390(7) . ?
C16 H16 0.95 . ?
C18 C19 1.378(6) . ?
C18 H18 0.95 . ?
C19 C20 1.398(9) . ?
C19 H19 0.95 . ?
C20 C21 1.359(9) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 C23 1.397(6) . ?
C23 H23 0.95 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.539(9) . ?
C26 C28 1.548(9) . ?
C26 C29 1.553(8) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
O31 C32 1.361(4) . ?
C32 C33 1.380(5) . ?
C32 C37 1.428(5) . ?
C33 C34 1.444(5) . ?
C33 C42 1.475(5) . ?
C34 C35 1.417(6) . ?
C34 C41 1.419(6) . ?
C35 C36 1.422(6) . ?
C35 C38 1.424(6) . ?
C36 C37 1.386(6) . ?
C36 H36 0.95 . ?
C38 C39 1.352(7) . ?
C38 H38 0.95 . ?
C39 C40 1.404(7) . ?
C39 H39 0.95 . ?
C40 C41 1.371(6) . ?
C40 H40 0.95 . ?
C41 H41 0.95 . ?
C42 C43 1.398(6) . ?
C43 H43 0.95 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C47 1.523(7) . ?
C46 C48 1.532(6) . ?
C46 C49 1.543(7) . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
N51 C52 1.473(6) . ?
N51 C53 1.485(6) . ?
N51 H51 0.93 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
Zr2 O111 1.973(3) . ?
Zr2 O131 1.980(3) . ?
Zr2 N151 2.353(4) . ?
Zr2 Cl21 2.4245(13) . ?
Zr2 N101 2.438(3) . ?
Zr2 Cl22 2.4437(11) . ?
Si11 C126 1.666(9) . ?
Si11 C125 1.873(6) . ?
Si11 C124 1.880(5) . ?
Si11 C117 1.887(5) . ?
Si12 C145 1.863(5) . ?
Si12 C144 1.875(5) . ?
Si12 C133 1.891(4) . ?
Si12 C146 1.896(5) . ?
N101 C142 1.373(5) . ?
N101 C122 1.377(5) . ?
C102 C123 1.373(6) . ?
C102 C143 1.385(5) . ?
C102 H102 0.95 . ?
O111 C112 1.351(5) . ?
C112 C113 1.376(6) . ?
C112 C117 1.436(6) . ?
C113 C114 1.440(6) . ?
C113 C122 1.490(5) . ?
C114 C118 1.418(6) . ?
C114 C115 1.425(6) . ?
C115 C116 1.413(7) . ?
C115 C121 1.422(6) . ?
C116 C117 1.370(6) . ?
C116 H116 0.95 . ?
C118 C119 1.374(6) . ?
C118 H118 0.95 . ?
C119 C120 1.402(7) . ?
C119 H119 0.95 . ?
C120 C121 1.354(7) . ?
C120 H120 0.95 . ?
C121 H121 0.95 . ?
C122 C123 1.400(5) . ?
C123 H123 0.95 . ?
C124 H12A 0.98 . ?
C124 H12B 0.98 . ?
C124 H12C 0.98 . ?
C125 H12D 0.98 . ?
C125 H12E 0.98 . ?
C125 H12F 0.98 . ?
C126 C127 1.560(8) . ?
C126 C128 1.588(9) . ?
C126 C129 1.784(11) . ?
C127 H12G 0.98 . ?
C127 H12H 0.98 . ?
C127 H12I 0.98 . ?
C128 H12J 0.98 . ?
C128 H12K 0.98 . ?
C128 H12L 0.98 . ?
C129 H12M 0.98 . ?
C129 H12N 0.98 . ?
C129 H12O 0.98 . ?
O131 C132 1.350(5) . ?
C132 C137 1.383(5) . ?
C132 C133 1.440(5) . ?
C133 C134 1.376(6) . ?
C134 C135 1.423(6) . ?
C134 H134 0.95 . ?
C135 C136 1.416(5) . ?
C135 C138 1.425(6) . ?
C136 C141 1.423(6) . ?
C136 C137 1.440(5) . ?
C137 C142 1.489(5) . ?
C138 C139 1.368(6) . ?
C138 H138 0.95 . ?
C139 C140 1.403(6) . ?
C139 H139 0.95 . ?
C140 C141 1.374(6) . ?
C140 H140 0.95 . ?
C141 H141 0.95 . ?
C142 C143 1.393(5) . ?
C143 H143 0.95 . ?
C144 H14A 0.98 . ?
C144 H14B 0.98 . ?
C144 H14C 0.98 . ?
C145 H14D 0.98 . ?
C145 H14E 0.98 . ?
C145 H14F 0.98 . ?
C146 C147 1.523(7) . ?
C146 C148 1.539(7) . ?
C146 C149 1.539(7) . ?
C147 H14G 0.98 . ?
C147 H14H 0.98 . ?
C147 H14I 0.98 . ?
C148 H14J 0.98 . ?
C148 H14K 0.98 . ?
C148 H14L 0.98 . ?
C149 H14M 0.98 . ?
C149 H14N 0.98 . ?
C149 H14O 0.98 . ?
N151 C152 1.374(7) . ?
N151 C153 1.484(6) . ?
N151 H151 0.93 . ?
C152 H15A 0.98 . ?
C152 H15B 0.98 . ?
C152 H15C 0.98 . ?
C153 H15D 0.98 . ?
C153 H15E 0.98 . ?
C153 H15F 0.98 . ?
Zr3 O211 1.971(2) . ?
Zr3 O231 1.983(2) . ?
Zr3 Cl31 2.4086(10) . ?
Zr3 N251 2.417(4) . ?
Zr3 Cl32 2.4333(10) . ?
Zr3 N201 2.445(3) . ?
Si21 C224 1.872(4) . ?
Si21 C225 1.876(4) . ?
Si21 C217 1.895(4) . ?
Si21 C226 1.895(5) . ?
Si22 C245 1.863(5) . ?
Si22 C244 1.879(5) . ?
Si22 C233 1.894(4) . ?
Si22 C246 1.896(5) . ?
N201 C242 1.374(5) . ?
N201 C222 1.379(4) . ?
C202 C243 1.368(6) . ?
C202 C223 1.385(6) . ?
C202 H202 0.95 . ?
O211 C212 1.345(4) . ?
C212 C213 1.385(5) . ?
C212 C217 1.432(5) . ?
C213 C214 1.445(5) . ?
C213 C222 1.499(5) . ?
C214 C218 1.420(5) . ?
C214 C215 1.427(5) . ?
C215 C216 1.419(6) . ?
C215 C221 1.423(5) . ?
C216 C217 1.378(5) . ?
C216 H216 0.95 . ?
C218 C219 1.377(5) . ?
C218 H218 0.95 . ?
C219 C220 1.404(6) . ?
C219 H219 0.95 . ?
C220 C221 1.361(6) . ?
C220 H220 0.95 . ?
C221 H221 0.95 . ?
C222 C223 1.400(5) . ?
C223 H223 0.95 . ?
C224 H22A 0.98 . ?
C224 H22B 0.98 . ?
C224 H22C 0.98 . ?
C225 H22D 0.98 . ?
C225 H22E 0.98 . ?
C225 H22F 0.98 . ?
C226 C227 1.531(6) . ?
C226 C228 1.541(6) . ?
C226 C229 1.542(7) . ?
C227 H22G 0.98 . ?
C227 H22H 0.98 . ?
C227 H22I 0.98 . ?
C228 H22J 0.98 . ?
C228 H22K 0.98 . ?
C228 H22L 0.98 . ?
C229 H22M 0.98 . ?
C229 H22N 0.98 . ?
C229 H22O 0.98 . ?
O231 C232 1.351(4) . ?
C232 C237 1.382(5) . ?
C232 C233 1.432(5) . ?
C233 C234 1.376(5) . ?
C234 C235 1.421(6) . ?
C234 H234 0.95 . ?
C235 C236 1.424(5) . ?
C235 C238 1.425(5) . ?
C236 C241 1.429(5) . ?
C236 C237 1.431(5) . ?
C237 C242 1.491(5) . ?
C238 C239 1.364(6) . ?
C238 H238 0.95 . ?
C239 C240 1.405(6) . ?
C239 H239 0.95 . ?
C240 C241 1.372(6) . ?
C240 H240 0.95 . ?
C241 H241 0.95 . ?
C242 C243 1.401(5) . ?
C243 H243 0.95 . ?
C244 H24D 0.98 . ?
C244 H24E 0.98 . ?
C244 H24F 0.98 . ?
C245 H24G 0.98 . ?
C245 H24H 0.98 . ?
C245 H24I 0.98 . ?
C246 C247 1.527(7) . ?
C246 C249 1.539(6) . ?
C246 C248 1.540(7) . ?
C247 H24J 0.98 . ?
C247 H24K 0.98 . ?
C247 H24L 0.98 . ?
C248 H24M 0.98 . ?
C248 H24N 0.98 . ?
C248 H24O 0.98 . ?
C249 H24P 0.98 . ?
C249 H24Q 0.98 . ?
C249 H24R 0.98 . ?
N251 C252 1.476(6) . ?
N251 C253 1.478(6) . ?
N251 H251 0.93 . ?
C252 H25D 0.98 . ?
C252 H25E 0.98 . ?
C252 H25F 0.98 . ?
C253 H25G 0.98 . ?
C253 H25H 0.98 . ?
C253 H25I 0.98 . ?
C301 C306 1.370(9) . ?
C301 C302 1.413(10) . ?
C301 H301 0.95 . ?
C302 C303 1.358(10) . ?
C302 H302 0.95 . ?
C303 C304 1.387(9) . ?
C303 H303 0.95 . ?
C304 C305 1.359(10) . ?
C304 H304 0.95 . ?
C305 C306 1.364(10) . ?
C305 H305 0.95 . ?
C306 H306 0.95 . ?
C311 C316 1.372(11) . ?
C311 C312 1.378(9) . ?
C311 H311 0.95 . ?
C312 C313 1.368(10) . ?
C312 H312 0.95 . ?
C313 C314 1.397(11) . ?
C313 H313 0.95 . ?
C314 C315 1.385(9) . ?
C314 H314 0.95 . ?
C315 C316 1.355(11) . ?
C315 H315 0.95 . ?
C316 H316 0.95 . ?
C321 C326 1.337(10) . ?
C321 C322 1.393(11) . ?
C321 H321 0.95 . ?
C322 C323 1.393(9) . ?
C322 H322 0.95 . ?
C323 C324 1.365(10) . ?
C323 H323 0.95 . ?
C324 C325 1.366(10) . ?
C324 H324 0.95 . ?
C325 C326 1.357(9) . ?
C325 H325 0.95 . ?
C326 H326 0.95 . ?
C331 C332 1.377(7) . ?
C331 C336 1.389(7) . ?
C331 H331 0.95 . ?
C332 C333 1.386(7) . ?
C332 H332 0.95 . ?
C333 C334 1.381(7) . ?
C333 H333 0.95 . ?
C334 C335 1.371(7) . ?
C334 H334 0.95 . ?
C335 C336 1.372(7) . ?
C335 H335 0.95 . ?
C336 H336 0.95 . ?
C341 C346 1.355(10) . ?
C341 C342 1.398(10) . ?
C341 H341 0.95 . ?
C342 C343 1.341(11) . ?
C342 H342 0.95 . ?
C343 C344 1.369(10) . ?
C343 H343 0.95 . ?
C344 C345 1.341(10) . ?
C344 H344 0.95 . ?
C345 C346 1.394(11) . ?
C345 H345 0.95 . ?
C346 H346 0.95 . ?
C351 C356 1.374(8) . ?
C351 C352 1.394(8) . ?
C351 H351 0.95 . ?
C352 C353 1.394(8) . ?
C352 H352 0.95 . ?
C353 C354 1.376(8) . ?
C353 H353 0.95 . ?
C354 C355 1.392(8) . ?
C354 H354 0.95 . ?
C355 C356 1.368(8) . ?
C355 H355 0.95 . ?
C356 H356 0.95 . ?
C361 C362 1.308(14) . ?
C361 C363 1.329(13) . ?
C361 H361 0.95 . ?
C362 C366 1.404(14) . ?
C362 H362 0.95 . ?
C363 C364 1.454(14) . ?
C363 H363 0.95 . ?
C364 C365 1.275(14) . ?
C364 H364 0.95 . ?
C365 C366 1.377(13) . ?
C365 H365 0.95 . ?
C366 H366 0.95 . ?


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
O11 Zr1 O31 156.37(12) . . ?
O11 Zr1 N51 87.53(13) . . ?
O31 Zr1 N51 81.68(12) . . ?
O11 Zr1 N2 78.38(12) . . ?
O31 Zr1 N2 80.19(11) . . ?
N51 Zr1 N2 87.47(13) . . ?
O11 Zr1 Cl12 98.92(9) . . ?
O31 Zr1 Cl12 91.66(8) . . ?
N51 Zr1 Cl12 173.30(9) . . ?
N2 Zr1 Cl12 92.04(8) . . ?
O11 Zr1 Cl11 98.22(9) . . ?
O31 Zr1 Cl11 101.30(8) . . ?
N51 Zr1 Cl11 83.32(11) . . ?
N2 Zr1 Cl11 170.33(8) . . ?
Cl12 Zr1 Cl11 97.45(4) . . ?
C26 Si1 C24 110.0(3) . . ?
C26 Si1 C17 110.7(2) . . ?
C24 Si1 C17 113.3(3) . . ?
C26 Si1 C25 109.7(4) . . ?
C24 Si1 C25 107.0(3) . . ?
C17 Si1 C25 106.0(4) . . ?
C44 Si2 C45 108.4(2) . . ?
C44 Si2 C37 109.56(19) . . ?
C45 Si2 C37 106.5(2) . . ?
C44 Si2 C46 111.5(2) . . ?
C45 Si2 C46 109.0(2) . . ?
C37 Si2 C46 111.75(18) . . ?
C42 N2 C22 117.2(4) . . ?
C42 N2 Zr1 116.6(2) . . ?
C22 N2 Zr1 117.8(3) . . ?
C43 C2 C23 118.3(4) . . ?
C43 C2 H2 120.9 . . ?
C23 C2 H2 120.9 . . ?
C12 O11 Zr1 143.1(3) . . ?
O11 C12 C13 119.5(4) . . ?
O11 C12 C17 117.3(5) . . ?
C13 C12 C17 123.2(4) . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 C22 121.5(4) . . ?
C14 C13 C22 118.7(4) . . ?
C18 C14 C15 117.5(4) . . ?
C18 C14 C13 124.3(4) . . ?
C15 C14 C13 118.0(5) . . ?
C16 C15 C14 119.0(4) . . ?
C16 C15 C21 121.6(5) . . ?
C14 C15 C21 119.4(6) . . ?
C17 C16 C15 124.5(5) . . ?
C17 C16 H16 117.8 . . ?
C15 C16 H16 117.8 . . ?
C16 C17 C12 114.9(5) . . ?
C16 C17 Si1 120.3(4) . . ?
C12 C17 Si1 124.8(4) . . ?
C19 C18 C14 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
C14 C18 H18 119.4 . . ?
C18 C19 C20 121.3(6) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C20 C19 119.1(5) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C15 121.3(6) . . ?
C20 C21 H21 119.3 . . ?
C15 C21 H21 119.3 . . ?
N2 C22 C23 120.6(4) . . ?
N2 C22 C13 119.8(4) . . ?
C23 C22 C13 119.5(4) . . ?
C2 C23 C22 120.6(4) . . ?
C2 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C28 106.0(6) . . ?
C27 C26 C29 106.9(6) . . ?
C28 C26 C29 107.2(5) . . ?
C27 C26 Si1 111.5(4) . . ?
C28 C26 Si1 112.8(5) . . ?
C29 C26 Si1 112.1(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 O31 Zr1 133.2(2) . . ?
O31 C32 C33 118.1(3) . . ?
O31 C32 C37 118.2(3) . . ?
C33 C32 C37 123.7(3) . . ?
C32 C33 C34 118.9(3) . . ?
C32 C33 C42 120.8(3) . . ?
C34 C33 C42 120.1(3) . . ?
C35 C34 C41 118.2(4) . . ?
C35 C34 C33 118.2(4) . . ?
C41 C34 C33 123.6(4) . . ?
C34 C35 C36 119.8(4) . . ?
C34 C35 C38 119.5(4) . . ?
C36 C35 C38 120.7(4) . . ?
C37 C36 C35 122.8(4) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C36 C37 C32 116.1(4) . . ?
C36 C37 Si2 121.4(3) . . ?
C32 C37 Si2 122.5(3) . . ?
C39 C38 C35 120.7(5) . . ?
C39 C38 H38 119.6 . . ?
C35 C38 H38 119.6 . . ?
C38 C39 C40 120.2(4) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 120.9(5) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C34 120.5(5) . . ?
C40 C41 H41 119.7 . . ?
C34 C41 H41 119.7 . . ?
N2 C42 C43 121.7(4) . . ?
N2 C42 C33 120.8(3) . . ?
C43 C42 C33 117.5(4) . . ?
C2 C43 C42 120.1(4) . . ?
C2 C43 H43 120 . . ?
C42 C43 H43 120 . . ?
Si2 C44 H44A 109.5 . . ?
Si2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si2 C45 H45A 109.5 . . ?
Si2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C48 109.8(4) . . ?
C47 C46 C49 108.3(4) . . ?
C48 C46 C49 107.3(4) . . ?
C47 C46 Si2 110.1(3) . . ?
C48 C46 Si2 109.2(3) . . ?
C49 C46 Si2 112.1(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 N51 C53 110.3(4) . . ?
C52 N51 Zr1 119.3(3) . . ?
C53 N51 Zr1 114.7(3) . . ?
C52 N51 H51 103.4 . . ?
C53 N51 H51 103.4 . . ?
Zr1 N51 H51 103.4 . . ?
N51 C52 H52A 109.5 . . ?
N51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N51 C53 H53A 109.5 . . ?
N51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O111 Zr2 O131 157.24(12) . . ?
O111 Zr2 N151 84.09(13) . . ?
O131 Zr2 N151 88.28(12) . . ?
O111 Zr2 Cl21 98.73(9) . . ?
O131 Zr2 Cl21 100.95(8) . . ?
N151 Zr2 Cl21 79.69(11) . . ?
O111 Zr2 N101 78.55(11) . . ?
O131 Zr2 N101 80.17(11) . . ?
N151 Zr2 N101 90.88(13) . . ?
Cl21 Zr2 N101 170.44(9) . . ?
O111 Zr2 Cl22 94.03(9) . . ?
O131 Zr2 Cl22 94.20(8) . . ?
N151 Zr2 Cl22 177.24(10) . . ?
Cl21 Zr2 Cl22 98.64(6) . . ?
N101 Zr2 Cl22 90.73(8) . . ?
C126 Si11 C125 110.2(3) . . ?
C126 Si11 C124 113.4(3) . . ?
C125 Si11 C124 105.9(3) . . ?
C126 Si11 C117 106.3(3) . . ?
C125 Si11 C117 109.0(3) . . ?
C124 Si11 C117 112.0(2) . . ?
C145 Si12 C144 107.6(2) . . ?
C145 Si12 C133 111.9(2) . . ?
C144 Si12 C133 107.5(2) . . ?
C145 Si12 C146 112.3(2) . . ?
C144 Si12 C146 107.9(2) . . ?
C133 Si12 C146 109.32(19) . . ?
C142 N101 C122 117.3(3) . . ?
C142 N101 Zr2 115.8(2) . . ?
C122 N101 Zr2 118.1(2) . . ?
C123 C102 C143 118.2(4) . . ?
C123 C102 H102 120.9 . . ?
C143 C102 H102 120.9 . . ?
C112 O111 Zr2 140.9(3) . . ?
O111 C112 C113 119.2(4) . . ?
O111 C112 C117 117.8(4) . . ?
C113 C112 C117 123.0(4) . . ?
C112 C113 C114 119.3(4) . . ?
C112 C113 C122 121.1(4) . . ?
C114 C113 C122 119.6(4) . . ?
C118 C114 C115 117.0(4) . . ?
C118 C114 C113 124.6(4) . . ?
C115 C114 C113 118.2(4) . . ?
C116 C115 C121 120.9(4) . . ?
C116 C115 C114 119.4(4) . . ?
C121 C115 C114 119.6(4) . . ?
C117 C116 C115 123.3(4) . . ?
C117 C116 H116 118.4 . . ?
C115 C116 H116 118.4 . . ?
C116 C117 C112 116.6(4) . . ?
C116 C117 Si11 119.8(3) . . ?
C112 C117 Si11 123.4(3) . . ?
C119 C118 C114 121.4(4) . . ?
C119 C118 H118 119.3 . . ?
C114 C118 H118 119.3 . . ?
C118 C119 C120 121.2(4) . . ?
C118 C119 H119 119.4 . . ?
C120 C119 H119 119.4 . . ?
C121 C120 C119 119.1(4) . . ?
C121 C120 H120 120.4 . . ?
C119 C120 H120 120.4 . . ?
C120 C121 C115 121.7(5) . . ?
C120 C121 H121 119.1 . . ?
C115 C121 H121 119.1 . . ?
N101 C122 C123 120.8(3) . . ?
N101 C122 C113 120.6(3) . . ?
C123 C122 C113 118.5(3) . . ?
C102 C123 C122 120.6(4) . . ?
C102 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
Si11 C124 H12A 109.5 . . ?
Si11 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
Si11 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?
Si11 C125 H12D 109.5 . . ?
Si11 C125 H12E 109.5 . . ?
H12D C125 H12E 109.5 . . ?
Si11 C125 H12F 109.5 . . ?
H12D C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
C127 C126 C128 107.5(6) . . ?
C127 C126 Si11 123.7(5) . . ?
C128 C126 Si11 117.0(6) . . ?
C127 C126 C129 96.9(6) . . ?
C128 C126 C129 100.2(6) . . ?
Si11 C126 C129 106.8(5) . . ?
C126 C127 H12G 109.5 . . ?
C126 C127 H12H 109.5 . . ?
H12G C127 H12H 109.5 . . ?
C126 C127 H12I 109.5 . . ?
H12G C127 H12I 109.5 . . ?
H12H C127 H12I 109.5 . . ?
C126 C128 H12J 109.5 . . ?
C126 C128 H12K 109.5 . . ?
H12J C128 H12K 109.5 . . ?
C126 C128 H12L 109.5 . . ?
H12J C128 H12L 109.5 . . ?
H12K C128 H12L 109.5 . . ?
C126 C129 H12M 109.5 . . ?
C126 C129 H12N 109.5 . . ?
H12M C129 H12N 109.5 . . ?
C126 C129 H12O 109.5 . . ?
H12M C129 H12O 109.5 . . ?
H12N C129 H12O 109.5 . . ?
C132 O131 Zr2 138.3(2) . . ?
O131 C132 C137 118.4(3) . . ?
O131 C132 C133 119.1(3) . . ?
C137 C132 C133 122.6(4) . . ?
C134 C133 C132 116.4(4) . . ?
C134 C133 Si12 118.9(3) . . ?
C132 C133 Si12 124.7(3) . . ?
C133 C134 C135 123.6(4) . . ?
C133 C134 H134 118.2 . . ?
C135 C134 H134 118.2 . . ?
C136 C135 C134 119.0(4) . . ?
C136 C135 C138 119.9(4) . . ?
C134 C135 C138 121.1(4) . . ?
C135 C136 C141 117.8(4) . . ?
C135 C136 C137 118.7(4) . . ?
C141 C136 C137 123.5(3) . . ?
C132 C137 C136 119.6(3) . . ?
C132 C137 C142 121.5(3) . . ?
C136 C137 C142 118.9(3) . . ?
C139 C138 C135 120.6(4) . . ?
C139 C138 H138 119.7 . . ?
C135 C138 H138 119.7 . . ?
C138 C139 C140 119.8(4) . . ?
C138 C139 H139 120.1 . . ?
C140 C139 H139 120.1 . . ?
C141 C140 C139 121.0(4) . . ?
C141 C140 H140 119.5 . . ?
C139 C140 H140 119.5 . . ?
C140 C141 C136 120.8(4) . . ?
C140 C141 H141 119.6 . . ?
C136 C141 H141 119.6 . . ?
N101 C142 C143 121.5(3) . . ?
N101 C142 C137 120.5(3) . . ?
C143 C142 C137 118.0(3) . . ?
C102 C143 C142 120.1(4) . . ?
C102 C143 H143 119.9 . . ?
C142 C143 H143 119.9 . . ?
Si12 C144 H14A 109.5 . . ?
Si12 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
Si12 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
Si12 C145 H14D 109.5 . . ?
Si12 C145 H14E 109.5 . . ?
H14D C145 H14E 109.5 . . ?
Si12 C145 H14F 109.5 . . ?
H14D C145 H14F 109.5 . . ?
H14E C145 H14F 109.5 . . ?
C147 C146 C148 109.2(5) . . ?
C147 C146 C149 109.6(4) . . ?
C148 C146 C149 107.4(5) . . ?
C147 C146 Si12 110.5(4) . . ?
C148 C146 Si12 110.6(3) . . ?
C149 C146 Si12 109.5(4) . . ?
C146 C147 H14G 109.5 . . ?
C146 C147 H14H 109.5 . . ?
H14G C147 H14H 109.5 . . ?
C146 C147 H14I 109.5 . . ?
H14G C147 H14I 109.5 . . ?
H14H C147 H14I 109.5 . . ?
C146 C148 H14J 109.5 . . ?
C146 C148 H14K 109.5 . . ?
H14J C148 H14K 109.5 . . ?
C146 C148 H14L 109.5 . . ?
H14J C148 H14L 109.5 . . ?
H14K C148 H14L 109.5 . . ?
C146 C149 H14M 109.5 . . ?
C146 C149 H14N 109.5 . . ?
H14M C149 H14N 109.5 . . ?
C146 C149 H14O 109.5 . . ?
H14M C149 H14O 109.5 . . ?
H14N C149 H14O 109.5 . . ?
C152 N151 C153 110.3(4) . . ?
C152 N151 Zr2 121.2(3) . . ?
C153 N151 Zr2 116.1(3) . . ?
C152 N151 H151 101.8 . . ?
C153 N151 H151 101.8 . . ?
Zr2 N151 H151 101.8 . . ?
N151 C152 H15A 109.5 . . ?
N151 C152 H15B 109.5 . . ?
H15A C152 H15B 109.5 . . ?
N151 C152 H15C 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
N151 C153 H15D 109.5 . . ?
N151 C153 H15E 109.5 . . ?
H15D C153 H15E 109.5 . . ?
N151 C153 H15F 109.5 . . ?
H15D C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
O211 Zr3 O231 158.66(10) . . ?
O211 Zr3 Cl31 97.56(8) . . ?
O231 Zr3 Cl31 101.48(8) . . ?
O211 Zr3 N251 88.20(12) . . ?
O231 Zr3 N251 83.56(12) . . ?
Cl31 Zr3 N251 86.26(10) . . ?
O211 Zr3 Cl32 94.90(8) . . ?
O231 Zr3 Cl32 90.18(8) . . ?
Cl31 Zr3 Cl32 102.88(4) . . ?
N251 Zr3 Cl32 169.84(10) . . ?
O211 Zr3 N201 78.70(10) . . ?
O231 Zr3 N201 80.33(10) . . ?
Cl31 Zr3 N201 163.62(8) . . ?
N251 Zr3 N201 77.72(12) . . ?
Cl32 Zr3 N201 93.36(7) . . ?
C224 Si21 C225 106.7(2) . . ?
C224 Si21 C217 111.06(19) . . ?
C225 Si21 C217 106.48(19) . . ?
C224 Si21 C226 111.2(2) . . ?
C225 Si21 C226 108.5(2) . . ?
C217 Si21 C226 112.58(19) . . ?
C245 Si22 C244 106.4(2) . . ?
C245 Si22 C233 113.33(19) . . ?
C244 Si22 C233 106.5(2) . . ?
C245 Si22 C246 110.2(2) . . ?
C244 Si22 C246 109.8(2) . . ?
C233 Si22 C246 110.5(2) . . ?
C242 N201 C222 118.2(3) . . ?
C242 N201 Zr3 114.5(2) . . ?
C222 N201 Zr3 115.0(2) . . ?
C243 C202 C223 119.0(4) . . ?
C243 C202 H202 120.5 . . ?
C223 C202 H202 120.5 . . ?
C212 O211 Zr3 143.5(2) . . ?
O211 C212 C213 119.0(3) . . ?
O211 C212 C217 117.6(3) . . ?
C213 C212 C217 123.4(3) . . ?
C212 C213 C214 119.3(3) . . ?
C212 C213 C222 120.7(3) . . ?
C214 C213 C222 120.0(3) . . ?
C218 C214 C215 117.3(3) . . ?
C218 C214 C213 124.6(4) . . ?
C215 C214 C213 117.9(3) . . ?
C216 C215 C221 120.6(4) . . ?
C216 C215 C214 119.7(3) . . ?
C221 C215 C214 119.7(4) . . ?
C217 C216 C215 123.2(4) . . ?
C217 C216 H216 118.4 . . ?
C215 C216 H216 118.4 . . ?
C216 C217 C212 116.4(3) . . ?
C216 C217 Si21 119.8(3) . . ?
C212 C217 Si21 123.7(3) . . ?
C219 C218 C214 121.0(4) . . ?
C219 C218 H218 119.5 . . ?
C214 C218 H218 119.5 . . ?
C218 C219 C220 121.4(4) . . ?
C218 C219 H219 119.3 . . ?
C220 C219 H219 119.3 . . ?
C221 C220 C219 119.2(4) . . ?
C221 C220 H220 120.4 . . ?
C219 C220 H220 120.4 . . ?
C220 C221 C215 121.3(4) . . ?
C220 C221 H221 119.3 . . ?
C215 C221 H221 119.3 . . ?
N201 C222 C223 120.5(3) . . ?
N201 C222 C213 120.9(3) . . ?
C223 C222 C213 118.6(3) . . ?
C202 C223 C222 119.9(3) . . ?
C202 C223 H223 120 . . ?
C222 C223 H223 120 . . ?
Si21 C224 H22A 109.5 . . ?
Si21 C224 H22B 109.5 . . ?
H22A C224 H22B 109.5 . . ?
Si21 C224 H22C 109.5 . . ?
H22A C224 H22C 109.5 . . ?
H22B C224 H22C 109.5 . . ?
Si21 C225 H22D 109.5 . . ?
Si21 C225 H22E 109.5 . . ?
H22D C225 H22E 109.5 . . ?
Si21 C225 H22F 109.5 . . ?
H22D C225 H22F 109.5 . . ?
H22E C225 H22F 109.5 . . ?
C227 C226 C228 108.8(4) . . ?
C227 C226 C229 108.9(4) . . ?
C228 C226 C229 108.2(4) . . ?
C227 C226 Si21 110.6(3) . . ?
C228 C226 Si21 111.2(3) . . ?
C229 C226 Si21 109.1(3) . . ?
C226 C227 H22G 109.5 . . ?
C226 C227 H22H 109.5 . . ?
H22G C227 H22H 109.5 . . ?
C226 C227 H22I 109.5 . . ?
H22G C227 H22I 109.5 . . ?
H22H C227 H22I 109.5 . . ?
C226 C228 H22J 109.5 . . ?
C226 C228 H22K 109.5 . . ?
H22J C228 H22K 109.5 . . ?
C226 C228 H22L 109.5 . . ?
H22J C228 H22L 109.5 . . ?
H22K C228 H22L 109.5 . . ?
C226 C229 H22M 109.5 . . ?
C226 C229 H22N 109.5 . . ?
H22M C229 H22N 109.5 . . ?
C226 C229 H22O 109.5 . . ?
H22M C229 H22O 109.5 . . ?
H22N C229 H22O 109.5 . . ?
C232 O231 Zr3 135.3(2) . . ?
O231 C232 C237 118.4(3) . . ?
O231 C232 C233 117.9(3) . . ?
C237 C232 C233 123.7(3) . . ?
C234 C233 C232 116.0(3) . . ?
C234 C233 Si22 119.0(3) . . ?
C232 C233 Si22 125.0(3) . . ?
C233 C234 C235 123.3(4) . . ?
C233 C234 H234 118.3 . . ?
C235 C234 H234 118.3 . . ?
C234 C235 C236 119.2(3) . . ?
C234 C235 C238 120.4(4) . . ?
C236 C235 C238 120.4(4) . . ?
C235 C236 C241 116.8(3) . . ?
C235 C236 C237 118.6(3) . . ?
C241 C236 C237 124.6(3) . . ?
C232 C237 C236 119.1(3) . . ?
C232 C237 C242 120.6(3) . . ?
C236 C237 C242 120.1(3) . . ?
C239 C238 C235 120.5(4) . . ?
C239 C238 H238 119.7 . . ?
C235 C238 H238 119.7 . . ?
C238 C239 C240 119.9(4) . . ?
C238 C239 H239 120.1 . . ?
C240 C239 H239 120.1 . . ?
C241 C240 C239 120.9(4) . . ?
C241 C240 H240 119.5 . . ?
C239 C240 H240 119.5 . . ?
C240 C241 C236 121.4(4) . . ?
C240 C241 H241 119.3 . . ?
C236 C241 H241 119.3 . . ?
N201 C242 C243 120.7(3) . . ?
N201 C242 C237 121.0(3) . . ?
C243 C242 C237 118.3(3) . . ?
C202 C243 C242 120.3(4) . . ?
C202 C243 H243 119.8 . . ?
C242 C243 H243 119.8 . . ?
Si22 C244 H24D 109.5 . . ?
Si22 C244 H24E 109.5 . . ?
H24D C244 H24E 109.5 . . ?
Si22 C244 H24F 109.5 . . ?
H24D C244 H24F 109.5 . . ?
H24E C244 H24F 109.5 . . ?
Si22 C245 H24G 109.5 . . ?
Si22 C245 H24H 109.5 . . ?
H24G C245 H24H 109.5 . . ?
Si22 C245 H24I 109.5 . . ?
H24G C245 H24I 109.5 . . ?
H24H C245 H24I 109.5 . . ?
C247 C246 C249 108.7(4) . . ?
C247 C246 C248 109.0(5) . . ?
C249 C246 C248 108.8(4) . . ?
C247 C246 Si22 110.6(3) . . ?
C249 C246 Si22 108.7(4) . . ?
C248 C246 Si22 110.9(3) . . ?
C246 C247 H24J 109.5 . . ?
C246 C247 H24K 109.5 . . ?
H24J C247 H24K 109.5 . . ?
C246 C247 H24L 109.5 . . ?
H24J C247 H24L 109.5 . . ?
H24K C247 H24L 109.5 . . ?
C246 C248 H24M 109.5 . . ?
C246 C248 H24N 109.5 . . ?
H24M C248 H24N 109.5 . . ?
C246 C248 H24O 109.5 . . ?
H24M C248 H24O 109.5 . . ?
H24N C248 H24O 109.5 . . ?
C246 C249 H24P 109.5 . . ?
C246 C249 H24Q 109.5 . . ?
H24P C249 H24Q 109.5 . . ?
C246 C249 H24R 109.5 . . ?
H24P C249 H24R 109.5 . . ?
H24Q C249 H24R 109.5 . . ?
C252 N251 C253 109.6(4) . . ?
C252 N251 Zr3 113.9(3) . . ?
C253 N251 Zr3 114.3(3) . . ?
C252 N251 H251 106.1 . . ?
C253 N251 H251 106.1 . . ?
Zr3 N251 H251 106.1 . . ?
N251 C252 H25D 109.5 . . ?
N251 C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
N251 C252 H25F 109.5 . . ?
H25D C252 H25F 109.5 . . ?
H25E C252 H25F 109.5 . . ?
N251 C253 H25G 109.5 . . ?
N251 C253 H25H 109.5 . . ?
H25G C253 H25H 109.5 . . ?
N251 C253 H25I 109.5 . . ?
H25G C253 H25I 109.5 . . ?
H25H C253 H25I 109.5 . . ?
C306 C301 C302 119.3(7) . . ?
C306 C301 H301 120.4 . . ?
C302 C301 H301 120.4 . . ?
C303 C302 C301 120.5(7) . . ?
C303 C302 H302 119.7 . . ?
C301 C302 H302 119.7 . . ?
C302 C303 C304 118.6(8) . . ?
C302 C303 H303 120.7 . . ?
C304 C303 H303 120.7 . . ?
C305 C304 C303 121.0(8) . . ?
C305 C304 H304 119.5 . . ?
C303 C304 H304 119.5 . . ?
C304 C305 C306 120.9(8) . . ?
C304 C305 H305 119.6 . . ?
C306 C305 H305 119.6 . . ?
C305 C306 C301 119.7(8) . . ?
C305 C306 H306 120.2 . . ?
C301 C306 H306 120.2 . . ?
C316 C311 C312 120.1(8) . . ?
C316 C311 H311 119.9 . . ?
C312 C311 H311 119.9 . . ?
C313 C312 C311 117.8(8) . . ?
C313 C312 H312 121.1 . . ?
C311 C312 H312 121.1 . . ?
C312 C313 C314 122.5(8) . . ?
C312 C313 H313 118.7 . . ?
C314 C313 H313 118.7 . . ?
C315 C314 C313 118.1(8) . . ?
C315 C314 H314 120.9 . . ?
C313 C314 H314 121 . . ?
C316 C315 C314 119.2(9) . . ?
C316 C315 H315 120.4 . . ?
C314 C315 H315 120.4 . . ?
C315 C316 C311 122.1(8) . . ?
C315 C316 H316 119 . . ?
C311 C316 H316 119 . . ?
C326 C321 C322 121.0(8) . . ?
C326 C321 H321 119.5 . . ?
C322 C321 H321 119.5 . . ?
C321 C322 C323 119.0(8) . . ?
C321 C322 H322 120.5 . . ?
C323 C322 H322 120.5 . . ?
C324 C323 C322 118.2(8) . . ?
C324 C323 H323 120.9 . . ?
C322 C323 H323 120.9 . . ?
C323 C324 C325 121.5(8) . . ?
C323 C324 H324 119.3 . . ?
C325 C324 H324 119.3 . . ?
C326 C325 C324 120.1(8) . . ?
C326 C325 H325 120 . . ?
C324 C325 H325 120 . . ?
C321 C326 C325 120.2(9) . . ?
C321 C326 H326 119.9 . . ?
C325 C326 H326 119.9 . . ?
C332 C331 C336 119.9(5) . . ?
C332 C331 H331 120 . . ?
C336 C331 H331 120 . . ?
C331 C332 C333 119.0(5) . . ?
C331 C332 H332 120.5 . . ?
C333 C332 H332 120.5 . . ?
C334 C333 C332 120.8(5) . . ?
C334 C333 H333 119.6 . . ?
C332 C333 H333 119.6 . . ?
C335 C334 C333 119.8(5) . . ?
C335 C334 H334 120.1 . . ?
C333 C334 H334 120.1 . . ?
C334 C335 C336 120.0(5) . . ?
C334 C335 H335 120 . . ?
C336 C335 H335 120 . . ?
C335 C336 C331 120.4(5) . . ?
C335 C336 H336 119.8 . . ?
C331 C336 H336 119.8 . . ?
C346 C341 C342 117.2(9) . . ?
C346 C341 H341 121.4 . . ?
C342 C341 H341 121.4 . . ?
C343 C342 C341 121.0(9) . . ?
C343 C342 H342 119.5 . . ?
C341 C342 H342 119.5 . . ?
C342 C343 C344 121.1(8) . . ?
C342 C343 H343 119.4 . . ?
C344 C343 H343 119.4 . . ?
C345 C344 C343 119.2(9) . . ?
C345 C344 H344 120.4 . . ?
C343 C344 H344 120.4 . . ?
C344 C345 C346 120.2(9) . . ?
C344 C345 H345 119.9 . . ?
C346 C345 H345 119.9 . . ?
C341 C346 C345 121.2(8) . . ?
C341 C346 H346 119.4 . . ?
C345 C346 H346 119.4 . . ?
C356 C351 C352 120.4(6) . . ?
C356 C351 H351 119.8 . . ?
C352 C351 H351 119.8 . . ?
C353 C352 C351 119.0(6) . . ?
C353 C352 H352 120.5 . . ?
C351 C352 H352 120.5 . . ?
C354 C353 C352 120.1(6) . . ?
C354 C353 H353 119.9 . . ?
C352 C353 H353 119.9 . . ?
C353 C354 C355 120.0(6) . . ?
C353 C354 H354 120 . . ?
C355 C354 H354 120 . . ?
C356 C355 C354 120.2(6) . . ?
C356 C355 H355 119.9 . . ?
C354 C355 H355 119.9 . . ?
C355 C356 C351 120.3(6) . . ?
C355 C356 H356 119.8 . . ?
C351 C356 H356 119.8 . . ?
C362 C361 C363 122.2(12) . . ?
C362 C361 H361 118.9 . . ?
C363 C361 H361 118.9 . . ?
C361 C362 C366 121.1(12) . . ?
C361 C362 H362 119.4 . . ?
C366 C362 H362 119.4 . . ?
C361 C363 C364 117.8(12) . . ?
C361 C363 H363 121.1 . . ?
C364 C363 H363 121.1 . . ?
C365 C364 C363 118.4(12) . . ?
C365 C364 H364 120.8 . . ?
C363 C364 H364 120.8 . . ?
C364 C365 C366 124.2(13) . . ?
C364 C365 H365 117.9 . . ?
C366 C365 H365 117.9 . . ?
C365 C366 C362 115.7(12) . . ?
C365 C366 H366 122.1 . . ?
C362 C366 H366 122.1 . . ?


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
O11 Zr1 N2 C42 168.6(3) . . . . ?
O31 Zr1 N2 C42 -1.4(3) . . . . ?
N51 Zr1 N2 C42 80.6(3) . . . . ?
Cl12 Zr1 N2 C42 -92.7(3) . . . . ?
O11 Zr1 N2 C22 21.3(3) . . . . ?
O31 Zr1 N2 C22 -148.6(3) . . . . ?
N51 Zr1 N2 C22 -66.7(3) . . . . ?
Cl12 Zr1 N2 C22 120.0(3) . . . . ?
O31 Zr1 O11 C12 42.2(6) . . . . ?
N51 Zr1 O11 C12 104.8(5) . . . . ?
N2 Zr1 O11 C12 16.9(5) . . . . ?
Cl12 Zr1 O11 C12 -73.4(5) . . . . ?
Cl11 Zr1 O11 C12 -172.3(5) . . . . ?
Zr1 O11 C12 C13 -25.6(7) . . . . ?
Zr1 O11 C12 C17 154.9(4) . . . . ?
O11 C12 C13 C14 171.2(4) . . . . ?
C17 C12 C13 C14 -9.3(6) . . . . ?
O11 C12 C13 C22 -7.8(6) . . . . ?
C17 C12 C13 C22 171.7(4) . . . . ?
C12 C13 C14 C18 -167.8(4) . . . . ?
C22 C13 C14 C18 11.3(6) . . . . ?
C12 C13 C14 C15 6.8(6) . . . . ?
C22 C13 C14 C15 -174.2(4) . . . . ?
C18 C14 C15 C16 175.2(4) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C18 C14 C15 C21 -3.9(6) . . . . ?
C13 C14 C15 C21 -178.8(4) . . . . ?
C14 C15 C16 C17 -5.5(7) . . . . ?
C21 C15 C16 C17 173.6(4) . . . . ?
C15 C16 C17 C12 3.3(7) . . . . ?
C15 C16 C17 Si1 -178.6(3) . . . . ?
O11 C12 C17 C16 -176.2(4) . . . . ?
C13 C12 C17 C16 4.3(6) . . . . ?
O11 C12 C17 Si1 5.8(6) . . . . ?
C13 C12 C17 Si1 -173.7(3) . . . . ?
C26 Si1 C17 C16 92.1(4) . . . . ?
C24 Si1 C17 C16 -143.8(4) . . . . ?
C25 Si1 C17 C16 -26.8(5) . . . . ?
C26 Si1 C17 C12 -90.0(4) . . . . ?
C24 Si1 C17 C12 34.2(5) . . . . ?
C25 Si1 C17 C12 151.2(5) . . . . ?
C15 C14 C18 C19 2.2(6) . . . . ?
C13 C14 C18 C19 176.7(4) . . . . ?
C14 C18 C19 C20 0.7(7) . . . . ?
C18 C19 C20 C21 -1.7(7) . . . . ?
C19 C20 C21 C15 -0.1(7) . . . . ?
C16 C15 C21 C20 -176.1(4) . . . . ?
C14 C15 C21 C20 3.0(7) . . . . ?
C42 N2 C22 C23 -14.3(5) . . . . ?
Zr1 N2 C22 C23 132.7(3) . . . . ?
C42 N2 C22 C13 162.2(4) . . . . ?
Zr1 N2 C22 C13 -50.8(4) . . . . ?
C12 C13 C22 N2 46.5(6) . . . . ?
C14 C13 C22 N2 -132.5(4) . . . . ?
C12 C13 C22 C23 -137.0(4) . . . . ?
C14 C13 C22 C23 44.0(6) . . . . ?
C43 C2 C23 C22 3.8(6) . . . . ?
N2 C22 C23 C2 7.5(6) . . . . ?
C13 C22 C23 C2 -169.0(4) . . . . ?
C24 Si1 C26 C27 -68.2(5) . . . . ?
C17 Si1 C26 C27 57.8(5) . . . . ?
C25 Si1 C26 C27 174.4(5) . . . . ?
C24 Si1 C26 C28 50.9(5) . . . . ?
C17 Si1 C26 C28 176.9(4) . . . . ?
C25 Si1 C26 C28 -66.5(5) . . . . ?
C24 Si1 C26 C29 172.0(4) . . . . ?
C17 Si1 C26 C29 -62.0(5) . . . . ?
C25 Si1 C26 C29 54.6(5) . . . . ?
O11 Zr1 O31 C32 -68.5(4) . . . . ?
N51 Zr1 O31 C32 -132.2(3) . . . . ?
N2 Zr1 O31 C32 -43.4(3) . . . . ?
Cl12 Zr1 O31 C32 48.4(3) . . . . ?
Cl11 Zr1 O31 C32 146.3(3) . . . . ?
Zr1 O31 C32 C33 44.9(5) . . . . ?
Zr1 O31 C32 C37 -136.5(3) . . . . ?
O31 C32 C33 C34 -172.8(3) . . . . ?
C37 C32 C33 C34 8.7(6) . . . . ?
O31 C32 C33 C42 11.9(5) . . . . ?
C37 C32 C33 C42 -166.6(3) . . . . ?
C32 C33 C34 C35 -5.7(5) . . . . ?
C42 C33 C34 C35 169.6(3) . . . . ?
C32 C33 C34 C41 172.6(4) . . . . ?
C42 C33 C34 C41 -12.1(6) . . . . ?
C41 C34 C35 C36 -178.8(4) . . . . ?
C33 C34 C35 C36 -0.4(6) . . . . ?
C41 C34 C35 C38 0.0(6) . . . . ?
C33 C34 C35 C38 178.4(4) . . . . ?
C34 C35 C36 C37 4.0(6) . . . . ?
C38 C35 C36 C37 -174.7(4) . . . . ?
C35 C36 C37 C32 -1.5(6) . . . . ?
C35 C36 C37 Si2 179.1(3) . . . . ?
O31 C32 C37 C36 176.4(3) . . . . ?
C33 C32 C37 C36 -5.1(6) . . . . ?
O31 C32 C37 Si2 -4.1(5) . . . . ?
C33 C32 C37 Si2 174.4(3) . . . . ?
C44 Si2 C37 C36 -118.6(3) . . . . ?
C45 Si2 C37 C36 -1.6(4) . . . . ?
C46 Si2 C37 C36 117.4(3) . . . . ?
C44 Si2 C37 C32 62.0(4) . . . . ?
C45 Si2 C37 C32 179.0(3) . . . . ?
C46 Si2 C37 C32 -62.0(4) . . . . ?
C34 C35 C38 C39 0.7(6) . . . . ?
C36 C35 C38 C39 179.4(4) . . . . ?
C35 C38 C39 C40 -1.1(7) . . . . ?
C38 C39 C40 C41 0.8(7) . . . . ?
C39 C40 C41 C34 -0.1(7) . . . . ?
C35 C34 C41 C40 -0.3(6) . . . . ?
C33 C34 C41 C40 -178.6(4) . . . . ?
C22 N2 C42 C43 10.3(5) . . . . ?
Zr1 N2 C42 C43 -137.2(3) . . . . ?
C22 N2 C42 C33 -170.8(3) . . . . ?
Zr1 N2 C42 C33 41.7(4) . . . . ?
C32 C33 C42 N2 -55.5(5) . . . . ?
C34 C33 C42 N2 129.3(4) . . . . ?
C32 C33 C42 C43 123.5(4) . . . . ?
C34 C33 C42 C43 -51.8(5) . . . . ?
C23 C2 C43 C42 -7.8(6) . . . . ?
N2 C42 C43 C2 0.7(6) . . . . ?
C33 C42 C43 C2 -178.2(4) . . . . ?
C44 Si2 C46 C47 -154.5(3) . . . . ?
C45 Si2 C46 C47 86.0(4) . . . . ?
C37 Si2 C46 C47 -31.5(4) . . . . ?
C44 Si2 C46 C48 84.9(4) . . . . ?
C45 Si2 C46 C48 -34.6(4) . . . . ?
C37 Si2 C46 C48 -152.1(3) . . . . ?
C44 Si2 C46 C49 -33.9(4) . . . . ?
C45 Si2 C46 C49 -153.4(3) . . . . ?
C37 Si2 C46 C49 89.1(4) . . . . ?
O11 Zr1 N51 C52 -120.2(4) . . . . ?
O31 Zr1 N51 C52 38.7(4) . . . . ?
N2 Zr1 N51 C52 -41.8(4) . . . . ?
Cl11 Zr1 N51 C52 141.2(4) . . . . ?
O11 Zr1 N51 C53 13.8(4) . . . . ?
O31 Zr1 N51 C53 172.7(4) . . . . ?
N2 Zr1 N51 C53 92.3(4) . . . . ?
Cl11 Zr1 N51 C53 -84.8(4) . . . . ?
O111 Zr2 N101 C142 159.9(3) . . . . ?
O131 Zr2 N101 C142 -12.0(3) . . . . ?
N151 Zr2 N101 C142 76.1(3) . . . . ?
Cl22 Zr2 N101 C142 -106.2(2) . . . . ?
O111 Zr2 N101 C122 13.2(3) . . . . ?
O131 Zr2 N101 C122 -158.7(3) . . . . ?
N151 Zr2 N101 C122 -70.6(3) . . . . ?
Cl22 Zr2 N101 C122 107.2(3) . . . . ?
O131 Zr2 O111 C112 50.4(6) . . . . ?
N151 Zr2 O111 C112 121.4(4) . . . . ?
Cl21 Zr2 O111 C112 -160.0(4) . . . . ?
N101 Zr2 O111 C112 29.3(4) . . . . ?
Cl22 Zr2 O111 C112 -60.6(4) . . . . ?
Zr2 O111 C112 C113 -36.5(6) . . . . ?
Zr2 O111 C112 C117 143.8(4) . . . . ?
O111 C112 C113 C114 173.9(4) . . . . ?
C117 C112 C113 C114 -6.3(6) . . . . ?
O111 C112 C113 C122 -7.1(6) . . . . ?
C117 C112 C113 C122 172.6(4) . . . . ?
C112 C113 C114 C118 -168.8(4) . . . . ?
C122 C113 C114 C118 12.3(6) . . . . ?
C112 C113 C114 C115 6.0(6) . . . . ?
C122 C113 C114 C115 -173.0(4) . . . . ?
C118 C114 C115 C116 173.7(4) . . . . ?
C113 C114 C115 C116 -1.4(6) . . . . ?
C118 C114 C115 C121 -2.4(6) . . . . ?
C113 C114 C115 C121 -177.5(4) . . . . ?
C121 C115 C116 C117 172.8(5) . . . . ?
C114 C115 C116 C117 -3.3(7) . . . . ?
C115 C116 C117 C112 3.2(8) . . . . ?
C115 C116 C117 Si11 -171.5(4) . . . . ?
O111 C112 C117 C116 -178.5(4) . . . . ?
C113 C112 C117 C116 1.8(7) . . . . ?
O111 C112 C117 Si11 -4.0(6) . . . . ?
C113 C112 C117 Si11 176.2(3) . . . . ?
C126 Si11 C117 C116 -108.6(5) . . . . ?
C125 Si11 C117 C116 10.1(6) . . . . ?
C124 Si11 C117 C116 127.0(4) . . . . ?
C126 Si11 C117 C112 77.1(5) . . . . ?
C125 Si11 C117 C112 -164.1(5) . . . . ?
C124 Si11 C117 C112 -47.3(5) . . . . ?
C115 C114 C118 C119 1.4(6) . . . . ?
C113 C114 C118 C119 176.2(4) . . . . ?
C114 C118 C119 C120 0.5(6) . . . . ?
C118 C119 C120 C121 -1.4(6) . . . . ?
C119 C120 C121 C115 0.4(7) . . . . ?
C116 C115 C121 C120 -174.5(5) . . . . ?
C114 C115 C121 C120 1.5(7) . . . . ?
C142 N101 C122 C123 -11.8(5) . . . . ?
Zr2 N101 C122 C123 134.3(3) . . . . ?
C142 N101 C122 C113 168.0(3) . . . . ?
Zr2 N101 C122 C113 -45.9(4) . . . . ?
C112 C113 C122 N101 47.2(5) . . . . ?
C114 C113 C122 N101 -133.8(4) . . . . ?
C112 C113 C122 C123 -132.9(4) . . . . ?
C114 C113 C122 C123 46.0(5) . . . . ?
C143 C102 C123 C122 5.9(6) . . . . ?
N101 C122 C123 C102 2.7(6) . . . . ?
C113 C122 C123 C102 -177.2(4) . . . . ?
C125 Si11 C126 C127 -175.9(6) . . . . ?
C124 Si11 C126 C127 65.5(7) . . . . ?
C117 Si11 C126 C127 -57.9(7) . . . . ?
C125 Si11 C126 C128 -37.7(7) . . . . ?
C124 Si11 C126 C128 -156.3(5) . . . . ?
C117 Si11 C126 C128 80.3(6) . . . . ?
C125 Si11 C126 C129 73.5(5) . . . . ?
C124 Si11 C126 C129 -45.1(5) . . . . ?
C117 Si11 C126 C129 -168.6(4) . . . . ?
O111 Zr2 O131 C132 -53.2(5) . . . . ?
N151 Zr2 O131 C132 -123.5(4) . . . . ?
Cl21 Zr2 O131 C132 157.4(4) . . . . ?
N101 Zr2 O131 C132 -32.3(4) . . . . ?
Cl22 Zr2 O131 C132 57.7(4) . . . . ?
Zr2 O131 C132 C137 38.5(5) . . . . ?
Zr2 O131 C132 C133 -142.0(3) . . . . ?
O131 C132 C133 C134 179.0(3) . . . . ?
C137 C132 C133 C134 -1.6(5) . . . . ?
O131 C132 C133 Si12 0.2(5) . . . . ?
C137 C132 C133 Si12 179.6(3) . . . . ?
C145 Si12 C133 C134 -142.8(3) . . . . ?
C144 Si12 C133 C134 -24.8(4) . . . . ?
C146 Si12 C133 C134 92.1(3) . . . . ?
C145 Si12 C133 C132 36.0(4) . . . . ?
C144 Si12 C133 C132 154.0(3) . . . . ?
C146 Si12 C133 C132 -89.1(4) . . . . ?
C132 C133 C134 C135 -2.3(6) . . . . ?
Si12 C133 C134 C135 176.5(3) . . . . ?
C133 C134 C135 C136 2.0(6) . . . . ?
C133 C134 C135 C138 -176.5(4) . . . . ?
C134 C135 C136 C141 -174.8(4) . . . . ?
C138 C135 C136 C141 3.8(6) . . . . ?
C134 C135 C136 C137 2.1(5) . . . . ?
C138 C135 C136 C137 -179.4(4) . . . . ?
O131 C132 C137 C136 -175.0(3) . . . . ?
C133 C132 C137 C136 5.6(6) . . . . ?
O131 C132 C137 C142 8.7(5) . . . . ?
C133 C132 C137 C142 -170.7(3) . . . . ?
C135 C136 C137 C132 -5.7(5) . . . . ?
C141 C136 C137 C132 170.9(4) . . . . ?
C135 C136 C137 C142 170.7(3) . . . . ?
C141 C136 C137 C142 -12.7(5) . . . . ?
C136 C135 C138 C139 -1.6(6) . . . . ?
C134 C135 C138 C139 176.9(4) . . . . ?
C135 C138 C139 C140 -1.2(7) . . . . ?
C138 C139 C140 C141 1.8(7) . . . . ?
C139 C140 C141 C136 0.4(6) . . . . ?
C135 C136 C141 C140 -3.2(6) . . . . ?
C137 C136 C141 C140 -179.9(4) . . . . ?
C122 N101 C142 C143 12.8(5) . . . . ?
Zr2 N101 C142 C143 -134.2(3) . . . . ?
C122 N101 C142 C137 -165.2(3) . . . . ?
Zr2 N101 C142 C137 47.9(4) . . . . ?
C132 C137 C142 N101 -52.4(5) . . . . ?
C136 C137 C142 N101 131.2(4) . . . . ?
C132 C137 C142 C143 129.5(4) . . . . ?
C136 C137 C142 C143 -46.8(5) . . . . ?
C123 C102 C143 C142 -5.0(6) . . . . ?
N101 C142 C143 C102 -4.5(6) . . . . ?
C137 C142 C143 C102 173.5(4) . . . . ?
C145 Si12 C146 C147 -61.9(4) . . . . ?
C144 Si12 C146 C147 179.7(4) . . . . ?
C133 Si12 C146 C147 63.0(4) . . . . ?
C145 Si12 C146 C148 177.1(4) . . . . ?
C144 Si12 C146 C148 58.6(4) . . . . ?
C133 Si12 C146 C148 -58.1(4) . . . . ?
C145 Si12 C146 C149 59.0(4) . . . . ?
C144 Si12 C146 C149 -59.5(4) . . . . ?
C133 Si12 C146 C149 -176.2(4) . . . . ?
O111 Zr2 N151 C152 -45.5(4) . . . . ?
O131 Zr2 N151 C152 113.1(4) . . . . ?
Cl21 Zr2 N151 C152 -145.5(4) . . . . ?
N101 Zr2 N151 C152 32.9(4) . . . . ?
O111 Zr2 N151 C153 176.0(4) . . . . ?
O131 Zr2 N151 C153 -25.4(4) . . . . ?
Cl21 Zr2 N151 C153 76.0(4) . . . . ?
N101 Zr2 N151 C153 -105.6(4) . . . . ?
O211 Zr3 N201 C242 166.0(3) . . . . ?
O231 Zr3 N201 C242 -10.1(2) . . . . ?
Cl31 Zr3 N201 C242 87.8(3) . . . . ?
N251 Zr3 N201 C242 75.4(2) . . . . ?
Cl32 Zr3 N201 C242 -99.7(2) . . . . ?
O211 Zr3 N201 C222 24.2(2) . . . . ?
O231 Zr3 N201 C222 -151.8(3) . . . . ?
Cl31 Zr3 N201 C222 -54.0(4) . . . . ?
N251 Zr3 N201 C222 -66.4(3) . . . . ?
Cl32 Zr3 N201 C222 118.5(2) . . . . ?
O231 Zr3 O211 C212 27.9(6) . . . . ?
Cl31 Zr3 O211 C212 -179.0(4) . . . . ?
N251 Zr3 O211 C212 95.0(4) . . . . ?
Cl32 Zr3 O211 C212 -75.3(4) . . . . ?
N201 Zr3 O211 C212 17.2(4) . . . . ?
Zr3 O211 C212 C213 -30.3(6) . . . . ?
Zr3 O211 C212 C217 150.2(3) . . . . ?
O211 C212 C213 C214 177.8(3) . . . . ?
C217 C212 C213 C214 -2.7(5) . . . . ?
O211 C212 C213 C222 -1.9(5) . . . . ?
C217 C212 C213 C222 177.6(3) . . . . ?
C212 C213 C214 C218 -171.7(3) . . . . ?
C222 C213 C214 C218 8.1(5) . . . . ?
C212 C213 C214 C215 4.6(5) . . . . ?
C222 C213 C214 C215 -175.6(3) . . . . ?
C218 C214 C215 C216 173.6(3) . . . . ?
C213 C214 C215 C216 -3.0(5) . . . . ?
C218 C214 C215 C221 -4.1(5) . . . . ?
C213 C214 C215 C221 179.3(3) . . . . ?
C221 C215 C216 C217 176.9(4) . . . . ?
C214 C215 C216 C217 -0.8(6) . . . . ?
C215 C216 C217 C212 2.8(6) . . . . ?
C215 C216 C217 Si21 -173.2(3) . . . . ?
O211 C212 C217 C216 178.5(3) . . . . ?
C213 C212 C217 C216 -1.0(6) . . . . ?
O211 C212 C217 Si21 -5.7(5) . . . . ?
C213 C212 C217 Si21 174.8(3) . . . . ?
C224 Si21 C217 C216 134.8(3) . . . . ?
C225 Si21 C217 C216 19.0(4) . . . . ?
C226 Si21 C217 C216 -99.8(3) . . . . ?
C224 Si21 C217 C212 -40.9(4) . . . . ?
C225 Si21 C217 C212 -156.7(3) . . . . ?
C226 Si21 C217 C212 84.5(3) . . . . ?
C215 C214 C218 C219 3.3(5) . . . . ?
C213 C214 C218 C219 179.6(4) . . . . ?
C214 C218 C219 C220 -0.6(6) . . . . ?
C218 C219 C220 C221 -1.4(6) . . . . ?
C219 C220 C221 C215 0.5(6) . . . . ?
C216 C215 C221 C220 -175.4(4) . . . . ?
C214 C215 C221 C220 2.3(6) . . . . ?
C242 N201 C222 C223 -12.9(5) . . . . ?
Zr3 N201 C222 C223 127.4(3) . . . . ?
C242 N201 C222 C213 165.6(3) . . . . ?
Zr3 N201 C222 C213 -54.1(4) . . . . ?
C212 C213 C222 N201 45.5(5) . . . . ?
C214 C213 C222 N201 -134.3(3) . . . . ?
C212 C213 C222 C223 -136.0(4) . . . . ?
C214 C213 C222 C223 44.3(5) . . . . ?
C243 C202 C223 C222 4.5(6) . . . . ?
N201 C222 C223 C202 5.5(5) . . . . ?
C213 C222 C223 C202 -173.1(3) . . . . ?
C224 Si21 C226 C227 -169.8(3) . . . . ?
C225 Si21 C226 C227 -52.7(4) . . . . ?
C217 Si21 C226 C227 64.9(4) . . . . ?
C224 Si21 C226 C228 69.3(4) . . . . ?
C225 Si21 C226 C228 -173.7(3) . . . . ?
C217 Si21 C226 C228 -56.1(4) . . . . ?
C224 Si21 C226 C229 -50.1(4) . . . . ?
C225 Si21 C226 C229 67.0(4) . . . . ?
C217 Si21 C226 C229 -175.4(3) . . . . ?
O211 Zr3 O231 C232 -49.1(5) . . . . ?
Cl31 Zr3 O231 C232 158.2(3) . . . . ?
N251 Zr3 O231 C232 -117.0(3) . . . . ?
Cl32 Zr3 O231 C232 55.0(3) . . . . ?
N201 Zr3 O231 C232 -38.4(3) . . . . ?
Zr3 O231 C232 C237 47.1(5) . . . . ?
Zr3 O231 C232 C233 -134.1(3) . . . . ?
O231 C232 C233 C234 -177.2(3) . . . . ?
C237 C232 C233 C234 1.5(6) . . . . ?
O231 C232 C233 Si22 3.0(5) . . . . ?
C237 C232 C233 Si22 -178.3(3) . . . . ?
C245 Si22 C233 C234 -141.5(3) . . . . ?
C244 Si22 C233 C234 -24.8(4) . . . . ?
C246 Si22 C233 C234 94.4(4) . . . . ?
C245 Si22 C233 C232 38.4(4) . . . . ?
C244 Si22 C233 C232 155.0(4) . . . . ?
C246 Si22 C233 C232 -85.8(4) . . . . ?
C232 C233 C234 C235 -1.3(6) . . . . ?
Si22 C233 C234 C235 178.5(3) . . . . ?
C233 C234 C235 C236 -0.6(6) . . . . ?
C233 C234 C235 C238 -179.7(4) . . . . ?
C234 C235 C236 C241 -177.2(4) . . . . ?
C238 C235 C236 C241 1.9(5) . . . . ?
C234 C235 C236 C237 2.4(5) . . . . ?
C238 C235 C236 C237 -178.5(4) . . . . ?
O231 C232 C237 C236 179.0(3) . . . . ?
C233 C232 C237 C236 0.3(6) . . . . ?
O231 C232 C237 C242 4.1(5) . . . . ?
C233 C232 C237 C242 -174.6(3) . . . . ?
C235 C236 C237 C232 -2.2(5) . . . . ?
C241 C236 C237 C232 177.3(4) . . . . ?
C235 C236 C237 C242 172.6(3) . . . . ?
C241 C236 C237 C242 -7.8(6) . . . . ?
C234 C235 C238 C239 -180.0(4) . . . . ?
C236 C235 C238 C239 0.9(6) . . . . ?
C235 C238 C239 C240 -2.5(6) . . . . ?
C238 C239 C240 C241 1.2(7) . . . . ?
C239 C240 C241 C236 1.8(7) . . . . ?
C235 C236 C241 C240 -3.3(6) . . . . ?
C237 C236 C241 C240 177.1(4) . . . . ?
C222 N201 C242 C243 10.6(5) . . . . ?
Zr3 N201 C242 C243 -129.9(3) . . . . ?
C222 N201 C242 C237 -170.7(3) . . . . ?
Zr3 N201 C242 C237 48.7(4) . . . . ?
C232 C237 C242 N201 -52.9(5) . . . . ?
C236 C237 C242 N201 132.3(4) . . . . ?
C232 C237 C242 C243 125.7(4) . . . . ?
C236 C237 C242 C243 -49.0(5) . . . . ?
C223 C202 C243 C242 -6.8(6) . . . . ?
N201 C242 C243 C202 -0.8(5) . . . . ?
C237 C242 C243 C202 -179.5(3) . . . . ?
C245 Si22 C246 C247 -70.1(4) . . . . ?
C244 Si22 C246 C247 173.0(4) . . . . ?
C233 Si22 C246 C247 55.9(4) . . . . ?
C245 Si22 C246 C249 49.3(4) . . . . ?
C244 Si22 C246 C249 -67.6(4) . . . . ?
C233 Si22 C246 C249 175.2(3) . . . . ?
C245 Si22 C246 C248 168.9(4) . . . . ?
C244 Si22 C246 C248 52.0(4) . . . . ?
C233 Si22 C246 C248 -65.2(4) . . . . ?
O211 Zr3 N251 C252 24.5(3) . . . . ?
O231 Zr3 N251 C252 -175.2(4) . . . . ?
Cl31 Zr3 N251 C252 -73.2(3) . . . . ?
Cl32 Zr3 N251 C252 132.5(5) . . . . ?
N201 Zr3 N251 C252 103.3(3) . . . . ?
O211 Zr3 N251 C253 151.5(4) . . . . ?
O231 Zr3 N251 C253 -48.2(3) . . . . ?
Cl31 Zr3 N251 C253 53.8(3) . . . . ?
Cl32 Zr3 N251 C253 -100.5(6) . . . . ?
N201 Zr3 N251 C253 -129.6(4) . . . . ?
C306 C301 C302 C303 0.5(9) . . . . ?
C301 C302 C303 C304 0.4(9) . . . . ?
C302 C303 C304 C305 0.6(11) . . . . ?
C303 C304 C305 C306 -2.4(11) . . . . ?
C304 C305 C306 C301 3.3(11) . . . . ?
C302 C301 C306 C305 -2.3(10) . . . . ?
C316 C311 C312 C313 0.6(10) . . . . ?
C311 C312 C313 C314 2.3(10) . . . . ?
C312 C313 C314 C315 -1.5(11) . . . . ?
C313 C314 C315 C316 -2.3(12) . . . . ?
C314 C315 C316 C311 5.3(12) . . . . ?
C312 C311 C316 C315 -4.5(12) . . . . ?
C326 C321 C322 C323 0.0(8) . . . . ?
C321 C322 C323 C324 0.6(8) . . . . ?
C322 C323 C324 C325 -0.5(9) . . . . ?
C323 C324 C325 C326 -0.4(10) . . . . ?
C322 C321 C326 C325 -0.9(9) . . . . ?
C324 C325 C326 C321 1.0(10) . . . . ?
C336 C331 C332 C333 0.5(7) . . . . ?
C331 C332 C333 C334 -0.1(7) . . . . ?
C332 C333 C334 C335 0.2(7) . . . . ?
C333 C334 C335 C336 -0.7(7) . . . . ?
C334 C335 C336 C331 1.1(7) . . . . ?
C332 C331 C336 C335 -1.0(7) . . . . ?
C346 C341 C342 C343 -1.8(10) . . . . ?
C341 C342 C343 C344 1.5(10) . . . . ?
C342 C343 C344 C345 1.4(12) . . . . ?
C343 C344 C345 C346 -3.7(12) . . . . ?
C342 C341 C346 C345 -0.5(11) . . . . ?
C344 C345 C346 C341 3.3(12) . . . . ?
C356 C351 C352 C353 0.8(7) . . . . ?
C351 C352 C353 C354 -0.1(7) . . . . ?
C352 C353 C354 C355 -0.5(8) . . . . ?
C353 C354 C355 C356 0.5(8) . . . . ?
C354 C355 C356 C351 0.2(8) . . . . ?
C352 C351 C356 C355 -0.9(8) . . . . ?
C363 C361 C362 C366 -1.4(14) . . . . ?
C362 C361 C363 C364 5.8(14) . . . . ?
C361 C363 C364 C365 -3.9(17) . . . . ?
C363 C364 C365 C366 -3(2) . . . . ?
C364 C365 C366 C362 6.8(19) . . . . ?
C361 C362 C366 C365 -4.8(16) . . . . ?
