#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:55:48 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/71/7707153.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7707153
loop_
_publ_author_name
'Kulyabin, Pavel S.'
'Izmer, Vyatcheslav V.'
'Goryunov, Georgy P.'
'Sharikov, Mikhail I.'
'Kononovich, Dmitry S.'
'Uborsky, Dmitry V.'
'Canich, Jo Ann M.'
'Voskoboynikov, Alexander Z.'
_publ_section_title
;
 Multisubstituted C₂-symmetric ansa-metallocenes
 bearing nitrogen heterocycles: influence of substituents on catalytic
 properties in propylene polymerization at higher temperatures.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6170
_journal_page_last               6180
_journal_paper_doi               10.1039/d1dt00645b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C64 H74 N2 Si Zr, 0.5(C7 H8), 0.5(C6 H14)'
_chemical_formula_sum            'C70.5 H85 N2 Si Zr'
_chemical_formula_weight         1079.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-11-25 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.8610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9493(6)
_cell_length_b                   24.3226(10)
_cell_length_c                   19.1054(8)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     6096.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_type            'Bruker APEX II CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX DUO diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            83706
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.677
_diffrn_reflns_theta_min         1.674
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_T_max  0.3368
_exptl_absorpt_correction_T_min  0.2906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         18638
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+0.3632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1150
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12872
_reflns_number_total             18638
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d1dt00645b2.cif
_cod_data_source_block           pk2216
_cod_depositor_comments
'Adding full bibliography for 7707148--7707153.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C70.50 H85 N2 Si Zr'
_cod_database_code               7707153
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.933
_shelx_estimated_absorpt_t_max   0.958
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.52576(2) 0.24767(2) 0.51088(2) 0.01672(5) Uani 1 1 d . . . . .
Si1 Si 0.35031(4) 0.26302(2) 0.34292(3) 0.02203(11) Uani 1 1 d . . . . .
N1 N 0.40946(11) 0.29353(6) 0.69890(8) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.36525(13) 0.26802(7) 0.62802(9) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.29986(14) 0.22451(7) 0.62002(10) 0.0207(4) Uani 1 1 d . . . . .
H2A H 0.285812 0.211191 0.662280 0.025 Uiso 1 1 calc R U . . .
C3 C 0.25292(14) 0.19906(7) 0.55018(10) 0.0220(4) Uani 1 1 d . . . . .
H3A H 0.209081 0.168522 0.546703 0.026 Uiso 1 1 calc R U . . .
C4 C 0.26922(13) 0.21741(7) 0.48756(10) 0.0206(4) Uani 1 1 d . . . . .
H4A H 0.236819 0.199937 0.441017 0.025 Uiso 1 1 calc R U . . .
C5 C 0.33516(13) 0.26293(7) 0.49283(10) 0.0178(3) Uani 1 1 d . . . . .
C6 C 0.36232(13) 0.29312(7) 0.43630(10) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.42835(14) 0.33667(7) 0.47624(10) 0.0215(4) Uani 1 1 d . . . . .
C8 C 0.44697(13) 0.33179(7) 0.55307(10) 0.0195(3) Uani 1 1 d . . . . .
H8A H 0.485250 0.358965 0.591740 0.023 Uiso 1 1 calc R U . . .
C9 C 0.38651(13) 0.28774(7) 0.56455(10) 0.0178(3) Uani 1 1 d . . . . .
C10 C 0.47195(17) 0.38326(8) 0.44419(12) 0.0299(4) Uani 1 1 d . . . . .
H10A H 0.416703 0.407665 0.415434 0.045 Uiso 1 1 calc R U . . .
H10B H 0.506726 0.368307 0.411607 0.045 Uiso 1 1 calc R U . . .
H10C H 0.520715 0.404044 0.484749 0.045 Uiso 1 1 calc R U . . .
C11 C 0.40219(13) 0.34955(7) 0.71438(10) 0.0200(4) Uani 1 1 d . . . . .
C12 C 0.36360(14) 0.39254(7) 0.66563(11) 0.0220(4) Uani 1 1 d . . . . .
H12A H 0.332816 0.385844 0.613801 0.026 Uiso 1 1 calc R U . . .
C13 C 0.37053(15) 0.44620(7) 0.69378(11) 0.0258(4) Uani 1 1 d . . . . .
C14 C 0.41028(16) 0.45396(8) 0.77130(12) 0.0315(5) Uani 1 1 d . . . . .
H14A H 0.414969 0.490262 0.790523 0.038 Uiso 1 1 calc R U . . .
C15 C 0.44279(15) 0.41055(8) 0.82055(12) 0.0297(4) Uani 1 1 d . . . . .
H15A H 0.466216 0.416848 0.872719 0.036 Uiso 1 1 calc R U . . .
C16 C 0.44069(13) 0.35717(8) 0.79238(10) 0.0225(4) Uani 1 1 d . . . . .
C17 C 0.46948(13) 0.30366(8) 0.82567(10) 0.0214(4) Uani 1 1 d . . . . .
C18 C 0.51190(14) 0.28431(8) 0.89851(10) 0.0262(4) Uani 1 1 d . . . . .
H18A H 0.524405 0.308916 0.939263 0.031 Uiso 1 1 calc R U . . .
C19 C 0.53564(15) 0.22916(9) 0.91107(11) 0.0267(4) Uani 1 1 d . . . . .
H19A H 0.564640 0.216454 0.960860 0.032 Uiso 1 1 calc R U . . .
C20 C 0.51811(14) 0.19116(8) 0.85220(10) 0.0228(4) Uani 1 1 d . . . . .
C21 C 0.47370(13) 0.20999(7) 0.77931(10) 0.0212(4) Uani 1 1 d . . . . .
H21A H 0.460119 0.185258 0.738599 0.025 Uiso 1 1 calc R U . . .
C22 C 0.44958(13) 0.26551(7) 0.76705(10) 0.0193(3) Uani 1 1 d . . . . .
C23 C 0.33443(17) 0.49415(8) 0.63849(13) 0.0317(5) Uani 1 1 d . . . . .
C24 C 0.3654(2) 0.54995(9) 0.67591(16) 0.0552(7) Uani 1 1 d . . . . .
H24A H 0.346822 0.578971 0.638083 0.083 Uiso 1 1 calc R U . . .
H24B H 0.439174 0.550565 0.702061 0.083 Uiso 1 1 calc R U . . .
H24C H 0.329961 0.556134 0.711598 0.083 Uiso 1 1 calc R U . . .
C25 C 0.3813(2) 0.48939(9) 0.57675(15) 0.0444(6) Uani 1 1 d . . . . .
H25A H 0.360164 0.520947 0.543105 0.067 Uiso 1 1 calc R U . . .
H25B H 0.357833 0.455343 0.548728 0.067 Uiso 1 1 calc R U . . .
H25C H 0.455774 0.488840 0.598994 0.067 Uiso 1 1 calc R U . . .
C26 C 0.21758(18) 0.49217(9) 0.60309(14) 0.0421(6) Uani 1 1 d . . . . .
H26A H 0.194382 0.522113 0.566936 0.063 Uiso 1 1 calc R U . . .
H26B H 0.186940 0.496309 0.641974 0.063 Uiso 1 1 calc R U . . .
H26C H 0.196999 0.456826 0.577821 0.063 Uiso 1 1 calc R U . . .
C27 C 0.5408(6) 0.1316(3) 0.8687(5) 0.0256(16) Uani 0.782(7) 1 d . . P A 1
C28 C 0.6476(4) 0.1235(3) 0.9304(5) 0.0435(12) Uani 0.782(7) 1 d . U P A 1
H28A H 0.700787 0.138306 0.912987 0.065 Uiso 0.782(7) 1 calc R U P A 1
H28B H 0.659728 0.084175 0.941172 0.065 Uiso 0.782(7) 1 calc R U P A 1
H28C H 0.648989 0.142822 0.975757 0.065 Uiso 0.782(7) 1 calc R U P A 1
C29 C 0.5445(4) 0.09922(14) 0.80041(18) 0.0536(12) Uani 0.782(7) 1 d . U P A 1
H29A H 0.592741 0.116896 0.780278 0.080 Uiso 0.782(7) 1 calc R U P A 1
H29B H 0.476577 0.098708 0.762281 0.080 Uiso 0.782(7) 1 calc R U P A 1
H29C H 0.566712 0.061446 0.815216 0.080 Uiso 0.782(7) 1 calc R U P A 1
C30 C 0.4612(3) 0.10496(17) 0.8973(3) 0.0583(13) Uani 0.782(7) 1 d . . P A 1
H30A H 0.479115 0.066321 0.909539 0.088 Uiso 0.782(7) 1 calc R U P A 1
H30B H 0.393806 0.107151 0.858666 0.088 Uiso 0.782(7) 1 calc R U P A 1
H30C H 0.460067 0.124412 0.941909 0.088 Uiso 0.782(7) 1 calc R U P A 1
C27' C 0.558(2) 0.1251(11) 0.8634(18) 0.018(4) Uani 0.218(7) 1 d . . P A 2
C28' C 0.6266(19) 0.1176(13) 0.9361(19) 0.0435(12) Uani 0.218(7) 1 d . U P A 2
H28G H 0.589569 0.119089 0.971362 0.065 Uiso 0.218(7) 1 calc R U P A 2
H28H H 0.678219 0.146706 0.947806 0.065 Uiso 0.218(7) 1 calc R U P A 2
H28I H 0.659952 0.081713 0.939665 0.065 Uiso 0.218(7) 1 calc R U P A 2
C29' C 0.6121(15) 0.1113(5) 0.8099(7) 0.0536(12) Uani 0.218(7) 1 d . U P A 2
H29G H 0.671487 0.135408 0.819123 0.080 Uiso 0.218(7) 1 calc R U P A 2
H29H H 0.565646 0.116651 0.758757 0.080 Uiso 0.218(7) 1 calc R U P A 2
H29I H 0.634625 0.072915 0.816762 0.080 Uiso 0.218(7) 1 calc R U P A 2
C30' C 0.4579(11) 0.0943(5) 0.8472(11) 0.055(4) Uani 0.218(7) 1 d . . P A 2
H30G H 0.415587 0.113126 0.871617 0.083 Uiso 0.218(7) 1 calc R U P A 2
H30H H 0.471674 0.056690 0.866273 0.083 Uiso 0.218(7) 1 calc R U P A 2
H30I H 0.421819 0.093371 0.793379 0.083 Uiso 0.218(7) 1 calc R U P A 2
C31 C 0.34894(17) 0.31574(10) 0.27075(11) 0.0350(5) Uani 1 1 d . . . . .
H31A H 0.371922 0.298787 0.232672 0.052 Uiso 1 1 calc R U . . .
H31B H 0.394676 0.346101 0.294388 0.052 Uiso 1 1 calc R U . . .
H31C H 0.279520 0.329846 0.247524 0.052 Uiso 1 1 calc R U . . .
C32 C 0.23402(15) 0.22047(10) 0.29953(11) 0.0327(5) Uani 1 1 d . . . . .
H32A H 0.228714 0.210971 0.248502 0.049 Uiso 1 1 calc R U . . .
H32B H 0.173571 0.241335 0.298763 0.049 Uiso 1 1 calc R U . . .
H32C H 0.238645 0.186723 0.328534 0.049 Uiso 1 1 calc R U . . .
C33 C 0.67004(15) 0.29483(8) 0.56760(11) 0.0264(4) Uani 1 1 d . . . . .
H33A H 0.725682 0.269016 0.590946 0.040 Uiso 1 1 calc R U . . .
H33B H 0.660136 0.318851 0.605758 0.040 Uiso 1 1 calc R U . . .
H33C H 0.687153 0.317166 0.530805 0.040 Uiso 1 1 calc R U . . .
C34 C 0.53872(15) 0.18742(8) 0.60343(11) 0.0274(4) Uani 1 1 d . . . . .
H34A H 0.594252 0.161522 0.607700 0.041 Uiso 1 1 calc R U . . .
H34B H 0.474533 0.167165 0.592362 0.041 Uiso 1 1 calc R U . . .
H34C H 0.553009 0.207389 0.650428 0.041 Uiso 1 1 calc R U . . .
N1A N 0.82705(11) 0.18203(6) 0.50155(8) 0.0182(3) Uani 1 1 d . . . . .
C1A C 0.75228(13) 0.21879(7) 0.45659(9) 0.0172(3) Uani 1 1 d . . . . .
C2A C 0.78110(14) 0.26530(7) 0.42799(10) 0.0198(3) Uani 1 1 d . . . . .
H2AA H 0.851475 0.272632 0.438379 0.024 Uiso 1 1 calc R U . . .
C3A C 0.70773(14) 0.30233(7) 0.38343(10) 0.0207(4) Uani 1 1 d . . . . .
H3AA H 0.730049 0.334758 0.365869 0.025 Uiso 1 1 calc R U . . .
C4A C 0.60538(14) 0.29288(7) 0.36476(10) 0.0204(4) Uani 1 1 d . . . . .
H4AA H 0.557414 0.318353 0.334534 0.025 Uiso 1 1 calc R U . . .
C5A C 0.57159(13) 0.24441(7) 0.39119(9) 0.0170(3) Uani 1 1 d . . . . .
C6A C 0.47126(13) 0.22133(7) 0.37717(9) 0.0185(3) Uani 1 1 d . . . . .
C7A C 0.48723(13) 0.17003(7) 0.41744(10) 0.0188(3) Uani 1 1 d . . . . .
C8A C 0.59217(13) 0.16367(7) 0.45831(9) 0.0177(3) Uani 1 1 d . . . . .
H8AA H 0.624034 0.130242 0.487418 0.021 Uiso 1 1 calc R U . . .
C9A C 0.64643(13) 0.20794(7) 0.44017(9) 0.0162(3) Uani 1 1 d . . . . .
C10A C 0.40976(15) 0.12683(8) 0.41694(11) 0.0262(4) Uani 1 1 d . . . . .
H10D H 0.382440 0.110377 0.367268 0.039 Uiso 1 1 calc R U . . .
H10E H 0.354138 0.143740 0.429779 0.039 Uiso 1 1 calc R U . . .
H10F H 0.442241 0.098258 0.453460 0.039 Uiso 1 1 calc R U . . .
C11A C 0.83088(13) 0.12513(7) 0.49257(10) 0.0182(3) Uani 1 1 d . . . . .
C12A C 0.76427(13) 0.09143(7) 0.43860(10) 0.0202(4) Uani 1 1 d . . . . .
H12B H 0.709351 0.106890 0.399234 0.024 Uiso 1 1 calc R U . . .
C13A C 0.77968(14) 0.03442(7) 0.44337(10) 0.0221(4) Uani 1 1 d . . . . .
C14A C 0.86558(15) 0.01364(8) 0.50007(11) 0.0269(4) Uani 1 1 d . . . . .
H14B H 0.876579 -0.024962 0.503312 0.032 Uiso 1 1 calc R U . . .
C15A C 0.93443(15) 0.04727(8) 0.55113(11) 0.0259(4) Uani 1 1 d . . . . .
H15B H 0.992790 0.031976 0.587686 0.031 Uiso 1 1 calc R U . . .
C16A C 0.91760(13) 0.10397(7) 0.54862(10) 0.0203(4) Uani 1 1 d . . . . .
C17A C 0.97049(13) 0.15035(7) 0.59244(10) 0.0194(3) Uani 1 1 d . . . . .
C18A C 1.05932(14) 0.15652(8) 0.65404(10) 0.0221(4) Uani 1 1 d . . . . .
H18B H 1.098737 0.125256 0.676289 0.027 Uiso 1 1 calc R U . . .
C19A C 1.08954(14) 0.20863(8) 0.68247(10) 0.0218(4) Uani 1 1 d . . . . .
H19B H 1.150205 0.212533 0.724206 0.026 Uiso 1 1 calc R U . . .
C20A C 1.03281(13) 0.25597(7) 0.65119(10) 0.0198(3) Uani 1 1 d . . . . .
C21A C 0.94300(13) 0.24992(7) 0.59089(10) 0.0193(3) Uani 1 1 d . . . . .
H21B H 0.902417 0.281104 0.569867 0.023 Uiso 1 1 calc R U . . .
C22A C 0.91341(13) 0.19795(7) 0.56183(9) 0.0182(3) Uani 1 1 d . . . . .
C23A C 0.70163(15) -0.00498(7) 0.39088(11) 0.0263(4) Uani 1 1 d . . . . .
C24A C 0.6281(2) 0.02483(10) 0.32347(15) 0.0535(8) Uani 1 1 d . . . . .
H24D H 0.590265 0.052755 0.340374 0.080 Uiso 1 1 calc R U . . .
H24E H 0.580244 -0.001724 0.291427 0.080 Uiso 1 1 calc R U . . .
H24F H 0.666782 0.042570 0.295421 0.080 Uiso 1 1 calc R U . . .
C25A C 0.6404(2) -0.03241(11) 0.43472(16) 0.0526(7) Uani 1 1 d . . . . .
H25D H 0.602537 -0.004301 0.451266 0.079 Uiso 1 1 calc R U . . .
H25E H 0.687196 -0.051445 0.478145 0.079 Uiso 1 1 calc R U . . .
H25F H 0.592544 -0.058982 0.402708 0.079 Uiso 1 1 calc R U . . .
C26A C 0.75593(18) -0.05015(9) 0.36201(13) 0.0373(5) Uani 1 1 d . . . . .
H26D H 0.705225 -0.075669 0.330365 0.056 Uiso 1 1 calc R U . . .
H26E H 0.802934 -0.070222 0.404264 0.056 Uiso 1 1 calc R U . . .
H26F H 0.794191 -0.033320 0.333008 0.056 Uiso 1 1 calc R U . . .
C27A C 1.06723(14) 0.31428(8) 0.68055(10) 0.0232(4) Uani 1 1 d . . . . .
C28A C 0.98415(16) 0.34165(9) 0.70541(12) 0.0327(5) Uani 1 1 d . . . . .
H28D H 1.004961 0.379250 0.722214 0.049 Uiso 1 1 calc R U . . .
H28E H 0.975007 0.320477 0.746323 0.049 Uiso 1 1 calc R U . . .
H28F H 0.919778 0.342591 0.663447 0.049 Uiso 1 1 calc R U . . .
C29A C 1.16778(15) 0.31457(8) 0.74610(10) 0.0275(4) Uani 1 1 d . . . . .
H29D H 1.220709 0.296414 0.731370 0.041 Uiso 1 1 calc R U . . .
H29E H 1.158902 0.294867 0.788226 0.041 Uiso 1 1 calc R U . . .
H29F H 1.188129 0.352605 0.760684 0.041 Uiso 1 1 calc R U . . .
C30A C 1.08262(18) 0.34833(9) 0.61755(11) 0.0365(5) Uani 1 1 d . . . . .
H30D H 1.134155 0.330666 0.600780 0.055 Uiso 1 1 calc R U . . .
H30E H 1.105457 0.385406 0.635751 0.055 Uiso 1 1 calc R U . . .
H30F H 1.018077 0.350653 0.575888 0.055 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C33 Zr1 C34 97.66(8) . . ?
C33 Zr1 C6A 122.49(6) . . ?
C34 Zr1 C6A 123.54(7) . . ?
C33 Zr1 C6 122.88(7) . . ?
C34 Zr1 C6 123.30(7) . . ?
C6A Zr1 C6 68.11(6) . . ?
C33 Zr1 C7 90.16(7) . . ?
C34 Zr1 C7 130.99(6) . . ?
C6A Zr1 C7 90.12(6) . . ?
C6 Zr1 C7 33.35(6) . . ?
C33 Zr1 C7A 131.45(6) . . ?
C34 Zr1 C7A 90.54(7) . . ?
C6A Zr1 C7A 33.42(6) . . ?
C6 Zr1 C7A 89.65(6) . . ?
C7 Zr1 C7A 119.31(6) . . ?
C33 Zr1 C5A 89.55(6) . . ?
C34 Zr1 C5A 134.24(6) . . ?
C6A Zr1 C5A 33.12(5) . . ?
C6 Zr1 C5A 87.76(5) . . ?
C7 Zr1 C5A 93.87(6) . . ?
C7A Zr1 C5A 53.67(5) . . ?
C33 Zr1 C8 81.45(6) . . ?
C34 Zr1 C8 101.52(6) . . ?
C6A Zr1 C8 120.74(6) . . ?
C6 Zr1 C8 54.82(6) . . ?
C7 Zr1 C8 31.99(6) . . ?
C7A Zr1 C8 143.39(6) . . ?
C5A Zr1 C8 124.24(5) . . ?
C33 Zr1 C8A 102.14(6) . . ?
C34 Zr1 C8A 81.21(6) . . ?
C6A Zr1 C8A 54.71(5) . . ?
C6 Zr1 C8A 120.43(6) . . ?
C7 Zr1 C8A 144.03(6) . . ?
C7A Zr1 C8A 32.10(5) . . ?
C5A Zr1 C8A 53.18(5) . . ?
C8 Zr1 C8A 175.24(6) . . ?
C33 Zr1 C5 134.54(6) . . ?
C34 Zr1 C5 90.16(6) . . ?
C6A Zr1 C5 87.62(6) . . ?
C6 Zr1 C5 33.26(5) . . ?
C7 Zr1 C5 53.46(6) . . ?
C7A Zr1 C5 92.91(5) . . ?
C5A Zr1 C5 116.07(5) . . ?
C8 Zr1 C5 53.15(5) . . ?
C8A Zr1 C5 123.32(5) . . ?
C33 Zr1 C9 106.11(6) . . ?
C34 Zr1 C9 79.11(6) . . ?
C6A Zr1 C9 118.67(6) . . ?
C6 Zr1 C9 54.24(5) . . ?
C7 Zr1 C9 52.41(5) . . ?
C7A Zr1 C9 122.42(5) . . ?
C5A Zr1 C9 141.67(5) . . ?
C8 Zr1 C9 31.47(5) . . ?
C8A Zr1 C9 147.33(5) . . ?
C5 Zr1 C9 31.85(5) . . ?
C33 Zr1 C9A 79.26(6) . . ?
C34 Zr1 C9A 105.36(6) . . ?
C6A Zr1 C9A 54.06(5) . . ?
C6 Zr1 C9A 118.77(5) . . ?
C7 Zr1 C9A 123.62(5) . . ?
C7A Zr1 C9A 52.55(5) . . ?
C5A Zr1 C9A 31.90(5) . . ?
C8 Zr1 C9A 148.65(5) . . ?
C8A Zr1 C9A 31.41(5) . . ?
C5 Zr1 C9A 141.21(5) . . ?
C9 Zr1 C9A 172.69(5) . . ?
C32 Si1 C31 105.21(10) . . ?
C32 Si1 C6 114.90(9) . . ?
C31 Si1 C6 113.94(9) . . ?
C32 Si1 C6A 113.37(9) . . ?
C31 Si1 C6A 114.00(9) . . ?
C6 Si1 C6A 95.70(8) . . ?
C11 N1 C22 108.02(14) . . ?
C11 N1 C1 125.67(15) . . ?
C22 N1 C1 125.19(14) . . ?
C2 C1 N1 119.91(15) . . ?
C2 C1 C9 119.17(16) . . ?
N1 C1 C9 120.91(15) . . ?
C1 C2 C3 121.35(17) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 121.46(17) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C3 C4 C5 119.26(16) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C4 C5 C9 119.54(16) . . ?
C4 C5 C6 131.64(16) . . ?
C9 C5 C6 108.80(15) . . ?
C4 C5 Zr1 120.57(12) . . ?
C9 C5 Zr1 77.16(10) . . ?
C6 C5 Zr1 69.97(9) . . ?
C7 C6 C5 104.96(15) . . ?
C7 C6 Si1 128.53(13) . . ?
C5 C6 Si1 122.97(13) . . ?
C7 C6 Zr1 74.21(10) . . ?
C5 C6 Zr1 76.77(10) . . ?
Si1 C6 Zr1 97.96(7) . . ?
C8 C7 C6 110.42(15) . . ?
C8 C7 C10 121.97(17) . . ?
C6 C7 C10 127.59(17) . . ?
C8 C7 Zr1 76.20(10) . . ?
C6 C7 Zr1 72.44(10) . . ?
C10 C7 Zr1 119.68(12) . . ?
C7 C8 C9 108.36(16) . . ?
C7 C8 Zr1 71.81(10) . . ?
C9 C8 Zr1 77.82(10) . . ?
C7 C8 H8A 125.3 . . ?
C9 C8 H8A 125.3 . . ?
Zr1 C8 H8A 125.3 . . ?
C1 C9 C8 133.50(16) . . ?
C1 C9 C5 119.13(15) . . ?
C8 C9 C5 107.25(15) . . ?
C1 C9 Zr1 126.34(11) . . ?
C8 C9 Zr1 70.71(9) . . ?
C5 C9 Zr1 70.99(9) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 129.14(16) . . ?
C12 C11 C16 122.18(16) . . ?
N1 C11 C16 108.67(16) . . ?
C11 C12 C13 119.04(18) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C12 C13 C14 118.68(18) . . ?
C12 C13 C23 118.57(18) . . ?
C14 C13 C23 122.75(17) . . ?
C15 C14 C13 122.30(18) . . ?
C15 C14 H14A 118.9 . . ?
C13 C14 H14A 118.9 . . ?
C14 C15 C16 119.10(18) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C15 C16 C11 118.47(18) . . ?
C15 C16 C17 134.36(18) . . ?
C11 C16 C17 107.17(15) . . ?
C18 C17 C22 118.24(18) . . ?
C18 C17 C16 134.67(17) . . ?
C22 C17 C16 107.07(16) . . ?
C19 C18 C17 119.70(17) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
C18 C19 C20 122.03(18) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C21 C20 C19 118.59(18) . . ?
C21 C20 C27 121.3(4) . . ?
C19 C20 C27 120.0(4) . . ?
C21 C20 C27' 117.0(11) . . ?
C19 C20 C27' 124.1(11) . . ?
C22 C21 C20 119.09(17) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 N1 128.54(16) . . ?
C21 C22 C17 122.32(17) . . ?
N1 C22 C17 109.04(16) . . ?
C24 C23 C25 107.50(19) . . ?
C24 C23 C26 108.81(19) . . ?
C25 C23 C26 108.9(2) . . ?
C24 C23 C13 112.21(19) . . ?
C25 C23 C13 110.17(17) . . ?
C26 C23 C13 109.19(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 C30 110.9(5) . . ?
C20 C27 C29 112.6(6) . . ?
C30 C27 C29 108.8(6) . . ?
C20 C27 C28 111.1(6) . . ?
C30 C27 C28 107.2(6) . . ?
C29 C27 C28 106.0(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28' C27' C29' 108(2) . . ?
C28' C27' C30' 114(2) . . ?
C29' C27' C30' 113(2) . . ?
C28' C27' C20 109(2) . . ?
C29' C27' C20 110.2(16) . . ?
C30' C27' C20 101.7(16) . . ?
C27' C28' H28G 109.5 . . ?
C27' C28' H28H 109.5 . . ?
H28G C28' H28H 109.5 . . ?
C27' C28' H28I 109.5 . . ?
H28G C28' H28I 109.5 . . ?
H28H C28' H28I 109.5 . . ?
C27' C29' H29G 109.5 . . ?
C27' C29' H29H 109.5 . . ?
H29G C29' H29H 109.5 . . ?
C27' C29' H29I 109.5 . . ?
H29G C29' H29I 109.5 . . ?
H29H C29' H29I 109.5 . . ?
C27' C30' H30G 109.5 . . ?
C27' C30' H30H 109.5 . . ?
H30G C30' H30H 109.5 . . ?
C27' C30' H30I 109.5 . . ?
H30G C30' H30I 109.5 . . ?
H30H C30' H30I 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Zr1 C33 H33A 109.5 . . ?
Zr1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Zr1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Zr1 C34 H34A 109.5 . . ?
Zr1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Zr1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C11A N1A C22A 108.35(14) . . ?
C11A N1A C1A 126.87(14) . . ?
C22A N1A C1A 124.73(14) . . ?
C2A C1A N1A 120.31(15) . . ?
C2A C1A C9A 119.05(15) . . ?
N1A C1A C9A 120.63(15) . . ?
C1A C2A C3A 121.00(16) . . ?
C1A C2A H2AA 119.5 . . ?
C3A C2A H2AA 119.5 . . ?
C4A C3A C2A 121.91(17) . . ?
C4A C3A H3AA 119.0 . . ?
C2A C3A H3AA 119.0 . . ?
C3A C4A C5A 119.23(16) . . ?
C3A C4A H4AA 120.4 . . ?
C5A C4A H4AA 120.4 . . ?
C4A C5A C9A 118.97(15) . . ?
C4A C5A C6A 132.19(16) . . ?
C9A C5A C6A 108.81(15) . . ?
C4A C5A Zr1 120.07(11) . . ?
C9A C5A Zr1 77.68(9) . . ?
C6A C5A Zr1 70.12(9) . . ?
C7A C6A C5A 105.81(14) . . ?
C7A C6A Si1 127.46(13) . . ?
C5A C6A Si1 123.46(13) . . ?
C7A C6A Zr1 74.77(9) . . ?
C5A C6A Zr1 76.76(9) . . ?
Si1 C6A Zr1 98.23(7) . . ?
C8A C7A C6A 109.42(15) . . ?
C8A C7A C10A 122.24(16) . . ?
C6A C7A C10A 128.31(16) . . ?
C8A C7A Zr1 76.11(10) . . ?
C6A C7A Zr1 71.81(9) . . ?
C10A C7A Zr1 120.39(12) . . ?
C7A C8A C9A 108.58(15) . . ?
C7A C8A Zr1 71.79(9) . . ?
C9A C8A Zr1 77.71(10) . . ?
C7A C8A H8AA 125.3 . . ?
C9A C8A H8AA 125.3 . . ?
Zr1 C8A H8AA 125.3 . . ?
C8A C9A C1A 133.01(16) . . ?
C8A C9A C5A 107.14(15) . . ?
C1A C9A C5A 119.68(15) . . ?
C8A C9A Zr1 70.87(9) . . ?
C1A C9A Zr1 127.23(11) . . ?
C5A C9A Zr1 70.41(9) . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C12A C11A N1A 128.95(16) . . ?
C12A C11A C16A 122.00(16) . . ?
N1A C11A C16A 109.05(15) . . ?
C11A C12A C13A 118.96(16) . . ?
C11A C12A H12B 120.5 . . ?
C13A C12A H12B 120.5 . . ?
C12A C13A C14A 118.48(17) . . ?
C12A C13A C23A 120.99(16) . . ?
C14A C13A C23A 120.44(16) . . ?
C15A C14A C13A 122.46(17) . . ?
C15A C14A H14B 118.8 . . ?
C13A C14A H14B 118.8 . . ?
C14A C15A C16A 119.47(17) . . ?
C14A C15A H15B 120.3 . . ?
C16A C15A H15B 120.3 . . ?
C15A C16A C11A 118.46(16) . . ?
C15A C16A C17A 134.61(17) . . ?
C11A C16A C17A 106.94(15) . . ?
C18A C17A C22A 118.28(16) . . ?
C18A C17A C16A 134.62(17) . . ?
C22A C17A C16A 107.09(15) . . ?
C19A C18A C17A 119.52(17) . . ?
C19A C18A H18B 120.2 . . ?
C17A C18A H18B 120.2 . . ?
C18A C19A C20A 121.88(17) . . ?
C18A C19A H19B 119.1 . . ?
C20A C19A H19B 119.1 . . ?
C21A C20A C19A 118.83(16) . . ?
C21A C20A C27A 118.69(16) . . ?
C19A C20A C27A 122.47(16) . . ?
C22A C21A C20A 119.33(16) . . ?
C22A C21A H21B 120.3 . . ?
C20A C21A H21B 120.3 . . ?
C21A C22A N1A 129.33(16) . . ?
C21A C22A C17A 122.13(16) . . ?
N1A C22A C17A 108.53(15) . . ?
C24A C23A C25A 109.1(2) . . ?
C24A C23A C13A 112.15(16) . . ?
C25A C23A C13A 108.44(17) . . ?
C24A C23A C26A 107.90(19) . . ?
C25A C23A C26A 108.51(18) . . ?
C13A C23A C26A 110.66(16) . . ?
C23A C24A H24D 109.5 . . ?
C23A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23A C25A H25D 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23A C26A H26D 109.5 . . ?
C23A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C23A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C29A C27A C30A 107.80(16) . . ?
C29A C27A C20A 112.82(16) . . ?
C30A C27A C20A 108.69(15) . . ?
C29A C27A C28A 108.74(16) . . ?
C30A C27A C28A 109.14(17) . . ?
C20A C27A C28A 109.58(15) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C33 2.2491(19) . ?
Zr1 C34 2.2561(19) . ?
Zr1 C6A 2.4889(17) . ?
Zr1 C6 2.4986(17) . ?
Zr1 C7 2.5218(17) . ?
Zr1 C7A 2.5278(17) . ?
Zr1 C5A 2.5762(16) . ?
Zr1 C8 2.5778(17) . ?
Zr1 C8A 2.5832(17) . ?
Zr1 C5 2.5889(17) . ?
Zr1 C9 2.6697(17) . ?
Zr1 C9A 2.6715(16) . ?
Si1 C32 1.865(2) . ?
Si1 C31 1.878(2) . ?
Si1 C6 1.8824(18) . ?
Si1 C6A 1.8848(18) . ?
N1 C11 1.405(2) . ?
N1 C22 1.406(2) . ?
N1 C1 1.425(2) . ?
C1 C2 1.371(2) . ?
C1 C9 1.426(2) . ?
C2 C3 1.414(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.366(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.421(2) . ?
C4 H4A 0.9500 . ?
C5 C9 1.445(2) . ?
C5 C6 1.459(2) . ?
C6 C7 1.441(3) . ?
C7 C8 1.406(3) . ?
C7 C10 1.511(3) . ?
C8 C9 1.426(2) . ?
C8 H8A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.382(3) . ?
C11 C16 1.414(3) . ?
C12 C13 1.402(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.407(3) . ?
C13 C23 1.539(3) . ?
C14 C15 1.384(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.402(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.444(3) . ?
C17 C18 1.396(3) . ?
C17 C22 1.407(2) . ?
C18 C19 1.383(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.411(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.395(3) . ?
C20 C27 1.493(9) . ?
C20 C27' 1.69(3) . ?
C21 C22 1.392(3) . ?
C21 H21A 0.9500 . ?
C23 C24 1.526(3) . ?
C23 C25 1.535(3) . ?
C23 C26 1.539(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.537(9) . ?
C27 C29 1.539(9) . ?
C27 C28 1.567(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27' C28' 1.41(4) . ?
C27' C29' 1.50(3) . ?
C27' C30' 1.52(3) . ?
C28' H28G 0.9800 . ?
C28' H28H 0.9800 . ?
C28' H28I 0.9800 . ?
C29' H29G 0.9800 . ?
C29' H29H 0.9800 . ?
C29' H29I 0.9800 . ?
C30' H30G 0.9800 . ?
C30' H30H 0.9800 . ?
C30' H30I 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N1A C11A 1.398(2) . ?
N1A C22A 1.409(2) . ?
N1A C1A 1.420(2) . ?
C1A C2A 1.375(2) . ?
C1A C9A 1.426(2) . ?
C2A C3A 1.411(2) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.368(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.424(2) . ?
C4A H4AA 0.9500 . ?
C5A C9A 1.445(2) . ?
C5A C6A 1.446(2) . ?
C6A C7A 1.443(2) . ?
C7A C8A 1.414(2) . ?
C7A C10A 1.505(2) . ?
C8A C9A 1.425(2) . ?
C8A H8AA 1.0000 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A C12A 1.396(2) . ?
C11A C16A 1.412(2) . ?
C12A C13A 1.401(2) . ?
C12A H12B 0.9500 . ?
C13A C14A 1.408(3) . ?
C13A C23A 1.539(3) . ?
C14A C15A 1.381(3) . ?
C14A H14B 0.9500 . ?
C15A C16A 1.397(2) . ?
C15A H15B 0.9500 . ?
C16A C17A 1.448(2) . ?
C17A C18A 1.397(2) . ?
C17A C22A 1.414(2) . ?
C18A C19A 1.387(3) . ?
C18A H18B 0.9500 . ?
C19A C20A 1.410(3) . ?
C19A H19B 0.9500 . ?
C20A C21A 1.392(2) . ?
C20A C27A 1.541(3) . ?
C21A C22A 1.386(2) . ?
C21A H21B 0.9500 . ?
C23A C24A 1.529(3) . ?
C23A C25A 1.537(3) . ?
C23A C26A 1.539(3) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A C29A 1.530(3) . ?
C27A C30A 1.535(3) . ?
C27A C28A 1.545(3) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 N1 C1 C2 -123.45(19) . . . . ?
C22 N1 C1 C2 43.0(2) . . . . ?
C11 N1 C1 C9 55.4(2) . . . . ?
C22 N1 C1 C9 -138.13(17) . . . . ?
N1 C1 C2 C3 178.57(16) . . . . ?
C9 C1 C2 C3 -0.3(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C9 2.2(3) . . . . ?
C3 C4 C5 C6 -176.08(17) . . . . ?
C3 C4 C5 Zr1 94.34(18) . . . . ?
C4 C5 C6 C7 177.03(18) . . . . ?
C9 C5 C6 C7 -1.35(19) . . . . ?
Zr1 C5 C6 C7 -69.38(11) . . . . ?
C4 C5 C6 Si1 -22.6(3) . . . . ?
C9 C5 C6 Si1 159.02(12) . . . . ?
Zr1 C5 C6 Si1 90.99(12) . . . . ?
C4 C5 C6 Zr1 -113.59(19) . . . . ?
C9 C5 C6 Zr1 68.04(12) . . . . ?
C32 Si1 C6 C7 -164.76(16) . . . . ?
C31 Si1 C6 C7 -43.26(19) . . . . ?
C6A Si1 C6 C7 76.18(17) . . . . ?
C32 Si1 C6 C5 39.76(17) . . . . ?
C31 Si1 C6 C5 161.25(14) . . . . ?
C6A Si1 C6 C5 -79.31(15) . . . . ?
C32 Si1 C6 Zr1 119.11(9) . . . . ?
C31 Si1 C6 Zr1 -119.39(9) . . . . ?
C6A Si1 C6 Zr1 0.05(8) . . . . ?
C5 C6 C7 C8 3.86(19) . . . . ?
Si1 C6 C7 C8 -155.02(14) . . . . ?
Zr1 C6 C7 C8 -67.37(13) . . . . ?
C5 C6 C7 C10 -174.45(17) . . . . ?
Si1 C6 C7 C10 26.7(3) . . . . ?
Zr1 C6 C7 C10 114.32(18) . . . . ?
C5 C6 C7 Zr1 71.24(11) . . . . ?
Si1 C6 C7 Zr1 -87.64(14) . . . . ?
C6 C7 C8 C9 -5.0(2) . . . . ?
C10 C7 C8 C9 173.47(16) . . . . ?
Zr1 C7 C8 C9 -69.94(12) . . . . ?
C6 C7 C8 Zr1 64.98(12) . . . . ?
C10 C7 C8 Zr1 -116.60(17) . . . . ?
C2 C1 C9 C8 178.10(18) . . . . ?
N1 C1 C9 C8 -0.7(3) . . . . ?
C2 C1 C9 C5 2.7(2) . . . . ?
N1 C1 C9 C5 -176.14(15) . . . . ?
C2 C1 C9 Zr1 -84.27(19) . . . . ?
N1 C1 C9 Zr1 96.89(17) . . . . ?
C7 C8 C9 C1 -171.85(18) . . . . ?
Zr1 C8 C9 C1 122.2(2) . . . . ?
C7 C8 C9 C5 3.94(19) . . . . ?
Zr1 C8 C9 C5 -61.97(12) . . . . ?
C7 C8 C9 Zr1 65.91(12) . . . . ?
C4 C5 C9 C1 -3.7(2) . . . . ?
C6 C5 C9 C1 174.95(15) . . . . ?
Zr1 C5 C9 C1 -121.71(15) . . . . ?
C4 C5 C9 C8 179.84(15) . . . . ?
C6 C5 C9 C8 -1.55(19) . . . . ?
Zr1 C5 C9 C8 61.79(12) . . . . ?
C4 C5 C9 Zr1 118.05(16) . . . . ?
C6 C5 C9 Zr1 -63.34(11) . . . . ?
C22 N1 C11 C12 -177.15(18) . . . . ?
C1 N1 C11 C12 -8.7(3) . . . . ?
C22 N1 C11 C16 1.78(19) . . . . ?
C1 N1 C11 C16 170.20(16) . . . . ?
N1 C11 C12 C13 -175.72(17) . . . . ?
C16 C11 C12 C13 5.5(3) . . . . ?
C11 C12 C13 C14 -4.3(3) . . . . ?
C11 C12 C13 C23 175.61(17) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C23 C13 C14 C15 -179.82(19) . . . . ?
C13 C14 C15 C16 3.1(3) . . . . ?
C14 C15 C16 C11 -2.0(3) . . . . ?
C14 C15 C16 C17 178.7(2) . . . . ?
C12 C11 C16 C15 -2.3(3) . . . . ?
N1 C11 C16 C15 178.68(16) . . . . ?
C12 C11 C16 C17 177.20(16) . . . . ?
N1 C11 C16 C17 -1.8(2) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C11 C16 C17 C18 179.4(2) . . . . ?
C15 C16 C17 C22 -179.4(2) . . . . ?
C11 C16 C17 C22 1.2(2) . . . . ?
C22 C17 C18 C19 1.8(3) . . . . ?
C16 C17 C18 C19 -176.36(19) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C18 C19 C20 C27 -177.3(4) . . . . ?
C18 C19 C20 C27' 172.5(11) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C27 C20 C21 C22 177.0(4) . . . . ?
C27' C20 C21 C22 -173.2(11) . . . . ?
C20 C21 C22 N1 176.63(17) . . . . ?
C20 C21 C22 C17 0.8(3) . . . . ?
C11 N1 C22 C21 -177.35(17) . . . . ?
C1 N1 C22 C21 14.2(3) . . . . ?
C11 N1 C22 C17 -1.04(19) . . . . ?
C1 N1 C22 C17 -169.53(16) . . . . ?
C18 C17 C22 C21 -2.1(3) . . . . ?
C16 C17 C22 C21 176.50(16) . . . . ?
C18 C17 C22 N1 -178.69(16) . . . . ?
C16 C17 C22 N1 -0.1(2) . . . . ?
C12 C13 C23 C24 -169.0(2) . . . . ?
C14 C13 C23 C24 10.9(3) . . . . ?
C12 C13 C23 C25 -49.3(3) . . . . ?
C14 C13 C23 C25 130.7(2) . . . . ?
C12 C13 C23 C26 70.3(2) . . . . ?
C14 C13 C23 C26 -109.8(2) . . . . ?
C21 C20 C27 C30 -103.0(5) . . . . ?
C19 C20 C27 C30 73.1(6) . . . . ?
C21 C20 C27 C29 19.2(7) . . . . ?
C19 C20 C27 C29 -164.8(4) . . . . ?
C21 C20 C27 C28 138.0(5) . . . . ?
C19 C20 C27 C28 -46.0(7) . . . . ?
C21 C20 C27' C28' 162.2(15) . . . . ?
C19 C20 C27' C28' -12(2) . . . . ?
C21 C20 C27' C29' 43(2) . . . . ?
C19 C20 C27' C29' -130.4(16) . . . . ?
C21 C20 C27' C30' -76.8(17) . . . . ?
C19 C20 C27' C30' 109.4(17) . . . . ?
C11A N1A C1A C2A -129.02(19) . . . . ?
C22A N1A C1A C2A 48.2(2) . . . . ?
C11A N1A C1A C9A 50.7(2) . . . . ?
C22A N1A C1A C9A -132.12(17) . . . . ?
N1A C1A C2A C3A -179.79(15) . . . . ?
C9A C1A C2A C3A 0.5(3) . . . . ?
C1A C2A C3A C4A -2.1(3) . . . . ?
C2A C3A C4A C5A 0.2(3) . . . . ?
C3A C4A C5A C9A 3.1(2) . . . . ?
C3A C4A C5A C6A -174.96(18) . . . . ?
C3A C4A C5A Zr1 95.36(17) . . . . ?
C4A C5A C6A C7A 177.28(17) . . . . ?
C9A C5A C6A C7A -0.96(18) . . . . ?
Zr1 C5A C6A C7A -69.69(11) . . . . ?
C4A C5A C6A Si1 -21.8(3) . . . . ?
C9A C5A C6A Si1 159.92(12) . . . . ?
Zr1 C5A C6A Si1 91.19(12) . . . . ?
C4A C5A C6A Zr1 -113.03(19) . . . . ?
C9A C5A C6A Zr1 68.73(12) . . . . ?
C32 Si1 C6A C7A -43.24(18) . . . . ?
C31 Si1 C6A C7A -163.58(15) . . . . ?
C6 Si1 C6A C7A 77.03(16) . . . . ?
C32 Si1 C6A C5A 160.15(14) . . . . ?
C31 Si1 C6A C5A 39.81(17) . . . . ?
C6 Si1 C6A C5A -79.58(15) . . . . ?
C32 Si1 C6A Zr1 -120.32(8) . . . . ?
C31 Si1 C6A Zr1 119.34(9) . . . . ?
C6 Si1 C6A Zr1 -0.05(8) . . . . ?
C5A C6A C7A C8A 3.67(19) . . . . ?
Si1 C6A C7A C8A -156.19(13) . . . . ?
Zr1 C6A C7A C8A -67.43(12) . . . . ?
C5A C6A C7A C10A -174.12(17) . . . . ?
Si1 C6A C7A C10A 26.0(3) . . . . ?
Zr1 C6A C7A C10A 114.77(18) . . . . ?
C5A C6A C7A Zr1 71.11(11) . . . . ?
Si1 C6A C7A Zr1 -88.75(13) . . . . ?
C6A C7A C8A C9A -5.05(19) . . . . ?
C10A C7A C8A C9A 172.90(16) . . . . ?
Zr1 C7A C8A C9A -69.70(12) . . . . ?
C6A C7A C8A Zr1 64.65(12) . . . . ?
C10A C7A C8A Zr1 -117.40(16) . . . . ?
C7A C8A C9A C1A -170.73(18) . . . . ?
Zr1 C8A C9A C1A 123.51(19) . . . . ?
C7A C8A C9A C5A 4.33(18) . . . . ?
Zr1 C8A C9A C5A -61.42(11) . . . . ?
C7A C8A C9A Zr1 65.75(12) . . . . ?
C2A C1A C9A C8A 177.44(18) . . . . ?
N1A C1A C9A C8A -2.3(3) . . . . ?
C2A C1A C9A C5A 2.9(2) . . . . ?
N1A C1A C9A C5A -176.83(15) . . . . ?
C2A C1A C9A Zr1 -84.16(19) . . . . ?
N1A C1A C9A Zr1 96.13(17) . . . . ?
C4A C5A C9A C8A 179.45(15) . . . . ?
C6A C5A C9A C8A -2.04(18) . . . . ?
Zr1 C5A C9A C8A 61.72(11) . . . . ?
C4A C5A C9A C1A -4.7(2) . . . . ?
C6A C5A C9A C1A 173.80(15) . . . . ?
Zr1 C5A C9A C1A -122.43(15) . . . . ?
C4A C5A C9A Zr1 117.73(15) . . . . ?
C6A C5A C9A Zr1 -63.76(11) . . . . ?
C22A N1A C11A C12A -177.30(17) . . . . ?
C1A N1A C11A C12A 0.3(3) . . . . ?
C22A N1A C11A C16A 2.09(19) . . . . ?
C1A N1A C11A C16A 179.67(16) . . . . ?
N1A C11A C12A C13A -175.89(17) . . . . ?
C16A C11A C12A C13A 4.8(3) . . . . ?
C11A C12A C13A C14A -3.8(3) . . . . ?
C11A C12A C13A C23A 172.79(17) . . . . ?
C12A C13A C14A C15A 0.4(3) . . . . ?
C23A C13A C14A C15A -176.15(19) . . . . ?
C13A C14A C15A C16A 2.1(3) . . . . ?
C14A C15A C16A C11A -1.1(3) . . . . ?
C14A C15A C16A C17A 178.7(2) . . . . ?
C12A C11A C16A C15A -2.3(3) . . . . ?
N1A C11A C16A C15A 178.24(16) . . . . ?
C12A C11A C16A C17A 177.81(16) . . . . ?
N1A C11A C16A C17A -1.6(2) . . . . ?
C15A C16A C17A C18A 0.5(4) . . . . ?
C11A C16A C17A C18A -179.7(2) . . . . ?
C15A C16A C17A C22A -179.3(2) . . . . ?
C11A C16A C17A C22A 0.5(2) . . . . ?
C22A C17A C18A C19A -0.9(3) . . . . ?
C16A C17A C18A C19A 179.32(19) . . . . ?
C17A C18A C19A C20A 0.3(3) . . . . ?
C18A C19A C20A C21A 1.2(3) . . . . ?
C18A C19A C20A C27A -177.96(17) . . . . ?
C19A C20A C21A C22A -1.9(3) . . . . ?
C27A C20A C21A C22A 177.21(16) . . . . ?
C20A C21A C22A N1A -179.62(17) . . . . ?
C20A C21A C22A C17A 1.3(3) . . . . ?
C11A N1A C22A C21A 179.13(18) . . . . ?
C1A N1A C22A C21A 1.5(3) . . . . ?
C11A N1A C22A C17A -1.73(19) . . . . ?
C1A N1A C22A C17A -179.37(16) . . . . ?
C18A C17A C22A C21A 0.1(3) . . . . ?
C16A C17A C22A C21A 179.93(16) . . . . ?
C18A C17A C22A N1A -179.09(15) . . . . ?
C16A C17A C22A N1A 0.72(19) . . . . ?
C12A C13A C23A C24A 16.2(3) . . . . ?
C14A C13A C23A C24A -167.3(2) . . . . ?
C12A C13A C23A C25A -104.3(2) . . . . ?
C14A C13A C23A C25A 72.2(2) . . . . ?
C12A C13A C23A C26A 136.79(19) . . . . ?
C14A C13A C23A C26A -46.7(2) . . . . ?
C21A C20A C27A C29A -179.17(16) . . . . ?
C19A C20A C27A C29A -0.1(2) . . . . ?
C21A C20A C27A C30A -59.7(2) . . . . ?
C19A C20A C27A C30A 119.45(19) . . . . ?
C21A C20A C27A C28A 59.5(2) . . . . ?
C19A C20A C27A C28A -121.36(19) . . . . ?
