#------------------------------------------------------------------------------
#$Date: 2017-06-13 05:33:38 +0300 (Tue, 13 Jun 2017) $
#$Revision: 197758 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043300.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_7043300
loop_
_publ_author_name
'Lalrempuia, Ralte'
'Breivik, Frida'
'Törnroos, Karl W.'
'Le Roux, Erwan'
_publ_section_title
;
 Coordination behavior of bis-phenolate saturated and unsaturated
 N-heterocyclic carbene ligands to zirconium: reactivity and activity in
 the copolymerization of cyclohexene oxide with CO2
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01117B
_journal_year                    2017
_chemical_formula_moiety         'C76 H104 N4 O8 Zr2, 2(C7 H8)'
_chemical_formula_sum            'C90 H120 N4 O8 Zr2'
_chemical_formula_weight         1568.33
_chemical_properties_physical    ', Air-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.3950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   60.365(5)
_cell_length_b                   17.1143(15)
_cell_length_c                   25.466(2)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.37
_cell_volume                     25239(4)
_computing_cell_refinement       'Bruker AXS SAINT V8.30C, 2013'
_computing_data_collection       'Bruker AXS APEX2 2013.4-1'
_computing_data_reduction        'Bruker AXS SAINT V7.68A, 2013'
_computing_molecular_graphics
;
Mercury CSD 3.8 (Build RC2) Mercury CSD 2.0 - New Features for 
the Visualization and Investigation of Crystal Structures 
C. F. Macrae, I. J. Bruno, J. A. Chisholm, P. R. Edgington, 
P. McCabe, E. Pidcock, L. Rodriguez-Monge, R. Taylor, 
J. van de Streek and P. A. Wood, 
J. Appl. Cryst., 41, 466-470, 2008 
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement
;
SHELXL-2014/7 
G.M. Sheldrick (2015) "Crystal structure refinement with
SHELXL", Acta Cryst., C71, 3-8 (Open Access)
;
_computing_structure_solution
;
SHELXT 2014/4, G.M. Sheldrick, Acta Cryst. (2015). A71, 3-8
;
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II Pt135 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       73
_diffrn_reflns_limit_h_min       -73
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            151274
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.712
_diffrn_reflns_theta_min         1.651
_diffrn_source                   'Bruker TXS Rotating anode'
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1, Bruker AXS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       plate
_exptl_crystal_F_000             9984
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.206
_exptl_transmission_factor_max   0.8620
_exptl_transmission_factor_min   0.6101
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1461
_refine_ls_number_reflns         24027
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0505P)²+57.3119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18773
_reflns_number_total             24027
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01117b2.cif
_cod_data_source_block           Complex6
_cod_database_code               7043300
_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   0.899
_shelx_estimated_absorpt_t_max   0.940
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.47964(2) 0.48037(2) 0.43639(2) 0.01436(7) Uani 1 1 d . . . . .
O1 O 0.47640(3) 0.36983(10) 0.40412(7) 0.0176(4) Uani 1 1 d . . . . .
N1 N 0.51550(4) 0.40178(13) 0.37114(9) 0.0195(5) Uani 1 1 d . . . . .
C1 C 0.50867(4) 0.47009(15) 0.38891(11) 0.0182(6) Uani 1 1 d . . . . .
C1T C 0.56541(6) 0.0441(2) 0.26566(13) 0.0335(7) Uani 1 1 d . . . . .
Zr2 Zr 0.35202(2) 1.01695(2) 0.40242(2) 0.01352(6) Uani 1 1 d . . . . .
O2 O 0.47252(3) 0.56690(10) 0.37879(7) 0.0159(4) Uani 1 1 d . . . . .
N2 N 0.51362(4) 0.52620(13) 0.35614(9) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.51254(5) 0.32760(15) 0.39420(11) 0.0189(6) Uani 1 1 d . . . . .
C2T C 0.57197(6) 0.1216(2) 0.27890(14) 0.0396(8) Uani 1 1 d . . . . .
H2T H 0.587070 0.132848 0.301441 0.048 Uiso 1 1 calc R U . . .
Zr3 Zr 0.31276(2) 1.05639(2) 0.27325(2) 0.01371(6) Uani 1 1 d . . . . .
O3 O 0.49834(3) 0.56897(11) 0.49073(8) 0.0185(4) Uani 1 1 d . . . . .
H3O H 0.4980(6) 0.607(2) 0.4866(15) 0.035(7) Uiso 1 1 d . U . . .
N3 N 0.31515(3) 1.05243(12) 0.47752(8) 0.0150(4) Uani 1 1 d . . . . .
C3 C 0.53017(5) 0.27250(16) 0.40134(11) 0.0203(6) Uani 1 1 d . . . . .
H3 H 0.543986 0.285637 0.392487 0.024 Uiso 1 1 calc R U . . .
C3T C 0.55675(7) 0.1815(2) 0.25958(16) 0.0486(10) Uani 1 1 d . . . . .
H3T H 0.561579 0.233871 0.268560 0.058 Uiso 1 1 calc R U . . .
O4 O 0.45012(3) 0.48010(11) 0.45151(7) 0.0199(4) Uani 1 1 d . . . . .
N4 N 0.31419(4) 0.92911(12) 0.45875(8) 0.0151(4) Uani 1 1 d . . . . .
C4 C 0.52765(5) 0.19903(16) 0.42118(11) 0.0205(6) Uani 1 1 d . . . . .
C4T C 0.53485(8) 0.1674(3) 0.22775(16) 0.0601(12) Uani 1 1 d . . . . .
H4T H 0.524459 0.209481 0.214957 0.072 Uiso 1 1 calc R U . . .
O5 O 0.35696(3) 1.09992(10) 0.46286(7) 0.0160(4) Uani 1 1 d . . . . .
N5 N 0.34507(4) 1.01379(13) 0.18974(9) 0.0162(5) Uani 1 1 d . . . . .
C5 C 0.50692(5) 0.18335(16) 0.43339(11) 0.0216(6) Uani 1 1 d . . . . .
H5 H 0.504802 0.132427 0.446033 0.026 Uiso 1 1 calc R U . . .
C5T C 0.52793(7) 0.0912(3) 0.21429(16) 0.0597(12) Uani 1 1 d . . . . .
H5T H 0.512697 0.080267 0.192331 0.072 Uiso 1 1 calc R U . . .
O6 O 0.35523(3) 0.90519(10) 0.43159(7) 0.0157(4) Uani 1 1 d . . . . .
N6 N 0.34718(4) 1.13802(13) 0.20502(8) 0.0161(5) Uani 1 1 d . . . . .
C6 C 0.48917(5) 0.23720(16) 0.42831(11) 0.0200(6) Uani 1 1 d . . . . .
C6T C 0.54348(6) 0.0307(2) 0.23322(14) 0.0435(9) Uani 1 1 d . . . . .
H6T H 0.538739 -0.021493 0.223340 0.052 Uiso 1 1 calc R U . . .
O7 O 0.33183(3) 0.96849(11) 0.32713(7) 0.0169(4) Uani 1 1 d . . . . .
H7O H 0.3320(6) 0.925(2) 0.3208(14) 0.035(7) Uiso 1 1 d . U . . .
C7 C 0.49223(4) 0.31303(15) 0.40833(10) 0.0176(5) Uani 1 1 d . . . . .
C7T C 0.58199(6) -0.0207(2) 0.28614(17) 0.0482(9) Uani 1 1 d . . . . .
H7TA H 0.576881 -0.067385 0.263674 0.072 Uiso 1 1 calc R U . . .
H7TB H 0.582685 -0.032213 0.324269 0.072 Uiso 1 1 calc R U . . .
H7TC H 0.597347 -0.005324 0.283968 0.072 Uiso 1 1 calc R U . . .
O8 O 0.38212(3) 1.02735(10) 0.39116(7) 0.0179(4) Uani 1 1 d . . . . .
C8 C 0.54646(5) 0.13588(16) 0.42877(11) 0.0236(6) Uani 1 1 d . . . . .
C8T C 0.39244(9) 1.4846(3) 0.1028(2) 0.0637(12) Uani 1 1 d . . . . .
O9 O 0.30559(3) 0.96767(10) 0.21678(7) 0.0151(4) Uani 1 1 d . . . . .
C9 C 0.56922(5) 0.16987(18) 0.42361(14) 0.0318(7) Uani 1 1 d . . . . .
H9A H 0.580896 0.128501 0.429859 0.048 Uiso 1 1 calc R U . . .
H9B H 0.574472 0.211303 0.450843 0.048 Uiso 1 1 calc R U . . .
H9C H 0.566840 0.191557 0.386815 0.048 Uiso 1 1 calc R U . . .
C9T C 0.40285(11) 1.4090(2) 0.10022(19) 0.0835(18) Uani 1 1 d . . . . .
H9T H 0.418820 1.399091 0.116244 0.100 Uiso 1 1 calc R U . . .
O10 O 0.30955(3) 1.16819(10) 0.24288(7) 0.0161(4) Uani 1 1 d . . . . .
C10 C 0.53834(5) 0.07376(19) 0.38445(14) 0.0357(8) Uani 1 1 d . . . . .
H10A H 0.550199 0.033216 0.389042 0.054 Uiso 1 1 calc R U . . .
H10B H 0.535651 0.097969 0.348311 0.054 Uiso 1 1 calc R U . . .
H10C H 0.523960 0.050246 0.387540 0.054 Uiso 1 1 calc R U . . .
C10T C 0.38745(8) 1.3515(2) 0.07219(17) 0.0553(11) Uani 1 1 d . . . . .
H10T H 0.393604 1.300906 0.070044 0.066 Uiso 1 1 calc R U . . .
O11 O 0.33391(3) 1.10510(11) 0.34769(8) 0.0173(4) Uani 1 1 d . . . . .
H11O H 0.3333(6) 1.145(2) 0.3528(15) 0.035(7) Uiso 1 1 d . U . . .
C11 C 0.55140(6) 0.0983(2) 0.48544(13) 0.0383(8) Uani 1 1 d . . . . .
H11A H 0.563801 0.059733 0.489987 0.057 Uiso 1 1 calc R U . . .
H11B H 0.537418 0.072384 0.488983 0.057 Uiso 1 1 calc R U . . .
H11C H 0.556149 0.138723 0.513646 0.057 Uiso 1 1 calc R U . . .
C11T C 0.36365(11) 1.3621(2) 0.04690(19) 0.0730(15) Uani 1 1 d . . . . .
H11T H 0.354360 1.320404 0.027965 0.088 Uiso 1 1 calc R U . . .
O12 O 0.28299(3) 1.05772(10) 0.28678(7) 0.0180(4) Uani 1 1 d . . . . .
C12 C 0.46707(5) 0.21647(17) 0.44368(12) 0.0249(6) Uani 1 1 d . . . . .
C12T C 0.35445(11) 1.4333(3) 0.0504(2) 0.0779(15) Uani 1 1 d . . . . .
H12T H 0.338472 1.443169 0.034512 0.094 Uiso 1 1 calc R U . . .
C13 C 0.46710(6) 0.13141(18) 0.46291(15) 0.0369(8) Uani 1 1 d . . . . .
H13A H 0.452600 0.120439 0.471636 0.055 Uiso 1 1 calc R U . . .
H13B H 0.480113 0.123319 0.495613 0.055 Uiso 1 1 calc R U . . .
H13C H 0.468602 0.096198 0.433767 0.055 Uiso 1 1 calc R U . . .
C13T C 0.36960(10) 1.4930(2) 0.07889(19) 0.0660(14) Uani 1 1 d . . . . .
H13T H 0.363054 1.542867 0.081232 0.079 Uiso 1 1 calc R U . . .
C14 C 0.46462(5) 0.26882(18) 0.49101(12) 0.0290(7) Uani 1 1 d . . . . .
H14A H 0.450894 0.253092 0.501719 0.044 Uiso 1 1 calc R U . . .
H14B H 0.463041 0.323462 0.479032 0.044 Uiso 1 1 calc R U . . .
H14C H 0.478350 0.263155 0.522359 0.044 Uiso 1 1 calc R U . . .
C14T C 0.40801(10) 1.5474(3) 0.1343(2) 0.0917(17) Uani 1 1 d . . . . .
H14D H 0.406555 1.594391 0.111548 0.137 Uiso 1 1 calc R U . . .
H14E H 0.424039 1.529095 0.144284 0.137 Uiso 1 1 calc R U . . .
H14F H 0.403590 1.559697 0.167530 0.137 Uiso 1 1 calc R U . . .
C15 C 0.44593(5) 0.22758(19) 0.39427(13) 0.0314(7) Uani 1 1 d . . . . .
H15A H 0.431894 0.215675 0.404837 0.047 Uiso 1 1 calc R U . . .
H15B H 0.447019 0.192375 0.364747 0.047 Uiso 1 1 calc R U . . .
H15C H 0.445331 0.281804 0.381572 0.047 Uiso 1 1 calc R U . . .
C15T C 0.30231(5) 0.55876(18) 0.63090(12) 0.0286(7) Uani 1 1 d . . . . .
C16 C 0.52425(5) 0.41394(17) 0.32647(11) 0.0223(6) Uani 1 1 d . . . . .
C16T C 0.27913(6) 0.55285(19) 0.60295(13) 0.0334(7) Uani 1 1 d . . . . .
H16T H 0.271792 0.503250 0.599447 0.040 Uiso 1 1 calc R U . . .
C17 C 0.53121(5) 0.36250(18) 0.29178(12) 0.0301(7) Uani 1 1 d . . . . .
H17 H 0.531497 0.307652 0.297660 0.036 Uiso 1 1 calc R U . . .
C17T C 0.26644(6) 0.6179(2) 0.58001(13) 0.0368(8) Uani 1 1 d . . . . .
H17T H 0.250549 0.612490 0.560826 0.044 Uiso 1 1 calc R U . . .
C18 C 0.53765(5) 0.39437(19) 0.24859(13) 0.0337(7) Uani 1 1 d . . . . .
H18 H 0.542507 0.360821 0.224253 0.040 Uiso 1 1 calc R U . . .
C18T C 0.27673(6) 0.6902(2) 0.58485(12) 0.0339(7) Uani 1 1 d . . . . .
H18T H 0.267984 0.734987 0.569443 0.041 Uiso 1 1 calc R U . . .
C19 C 0.53717(5) 0.47565(19) 0.23982(12) 0.0292(7) Uani 1 1 d . . . . .
H19 H 0.542166 0.495999 0.210372 0.035 Uiso 1 1 calc R U . . .
C19T C 0.29988(6) 0.69716(18) 0.61231(12) 0.0306(7) Uani 1 1 d . . . . .
H19T H 0.307121 0.746923 0.615706 0.037 Uiso 1 1 calc R U . . .
C20 C 0.52959(5) 0.52626(18) 0.27315(11) 0.0248(6) Uani 1 1 d . . . . .
H20 H 0.528779 0.580957 0.266518 0.030 Uiso 1 1 calc R U . . .
C20T C 0.31253(5) 0.63238(18) 0.63479(12) 0.0289(7) Uani 1 1 d . . . . .
H20T H 0.328485 0.637914 0.653271 0.035 Uiso 1 1 calc R U . . .
C21 C 0.52316(4) 0.49409(16) 0.31702(11) 0.0200(6) Uani 1 1 d . . . . .
C21T C 0.31613(6) 0.4888(2) 0.65726(14) 0.0411(8) Uani 1 1 d . . . . .
H21A H 0.330477 0.486234 0.646532 0.062 Uiso 1 1 calc R U . . .
H21B H 0.307104 0.441161 0.645264 0.062 Uiso 1 1 calc R U . . .
H21C H 0.319805 0.493378 0.697160 0.062 Uiso 1 1 calc R U . . .
C22 C 0.50730(4) 0.60646(16) 0.35892(10) 0.0186(6) Uani 1 1 d . . . . .
C23 C 0.48597(4) 0.62405(15) 0.36830(10) 0.0167(5) Uani 1 1 d . . . . .
C24 C 0.47920(5) 0.70337(16) 0.36689(10) 0.0189(6) Uani 1 1 d . . . . .
C25 C 0.49447(5) 0.75954(16) 0.35735(11) 0.0211(6) Uani 1 1 d . . . . .
H25 H 0.489943 0.812821 0.356134 0.025 Uiso 1 1 calc R U . . .
C26 C 0.51583(5) 0.74247(16) 0.34953(10) 0.0204(6) Uani 1 1 d . . . . .
C27 C 0.52217(5) 0.66406(16) 0.35119(11) 0.0207(6) Uani 1 1 d . . . . .
H27 H 0.536806 0.650014 0.346998 0.025 Uiso 1 1 calc R U . . .
C28 C 0.45586(5) 0.72623(16) 0.37504(11) 0.0226(6) Uani 1 1 d . . . . .
C29 C 0.43611(5) 0.68449(18) 0.33286(12) 0.0280(7) Uani 1 1 d . . . . .
H29A H 0.421276 0.700809 0.337880 0.042 Uiso 1 1 calc R U . . .
H29B H 0.437866 0.627841 0.337970 0.042 Uiso 1 1 calc R U . . .
H29C H 0.436586 0.698214 0.295835 0.042 Uiso 1 1 calc R U . . .
C30 C 0.45535(5) 0.70489(17) 0.43353(12) 0.0251(6) Uani 1 1 d . . . . .
H30A H 0.440958 0.723960 0.439583 0.038 Uiso 1 1 calc R U . . .
H30B H 0.468535 0.729153 0.460121 0.038 Uiso 1 1 calc R U . . .
H30C H 0.456226 0.648007 0.438040 0.038 Uiso 1 1 calc R U . . .
C31 C 0.45132(6) 0.81438(18) 0.36786(14) 0.0340(7) Uani 1 1 d . . . . .
H31A H 0.436387 0.826681 0.373947 0.051 Uiso 1 1 calc R U . . .
H31B H 0.451110 0.829808 0.330659 0.051 Uiso 1 1 calc R U . . .
H31C H 0.463583 0.842927 0.394384 0.051 Uiso 1 1 calc R U . . .
C32 C 0.53222(5) 0.80481(17) 0.33839(11) 0.0245(6) Uani 1 1 d . . . . .
C33 C 0.52106(6) 0.88594(17) 0.33117(13) 0.0337(7) Uani 1 1 d . . . . .
H33A H 0.531623 0.923740 0.322158 0.051 Uiso 1 1 calc R U . . .
H33B H 0.517799 0.901605 0.365250 0.051 Uiso 1 1 calc R U . . .
H33C H 0.506617 0.884373 0.301479 0.051 Uiso 1 1 calc R U . . .
C34 C 0.53844(5) 0.78387(18) 0.28582(12) 0.0294(7) Uani 1 1 d . . . . .
H34A H 0.548258 0.824917 0.277513 0.044 Uiso 1 1 calc R U . . .
H34B H 0.524278 0.779301 0.255489 0.044 Uiso 1 1 calc R U . . .
H34C H 0.546749 0.734004 0.290800 0.044 Uiso 1 1 calc R U . . .
C35 C 0.55437(5) 0.8078(2) 0.38606(13) 0.0402(8) Uani 1 1 d . . . . .
H35A H 0.565309 0.844297 0.377256 0.060 Uiso 1 1 calc R U . . .
H35B H 0.561298 0.755561 0.392168 0.060 Uiso 1 1 calc R U . . .
H35C H 0.550682 0.825329 0.419241 0.060 Uiso 1 1 calc R U . . .
C36 C 0.32108(4) 0.99958(15) 0.44424(10) 0.0152(5) Uani 1 1 d . . . . .
C37 C 0.32094(4) 1.13390(15) 0.47778(10) 0.0154(5) Uani 1 1 d . . . . .
C38 C 0.30529(4) 1.18876(15) 0.48537(10) 0.0161(5) Uani 1 1 d . . . . .
H38 H 0.290632 1.172211 0.488091 0.019 Uiso 1 1 calc R U . . .
C39 C 0.31079(4) 1.26799(15) 0.48906(10) 0.0179(5) Uani 1 1 d . . . . .
C40 C 0.33228(4) 1.28868(15) 0.48322(10) 0.0172(5) Uani 1 1 d . . . . .
H40 H 0.336261 1.342527 0.485513 0.021 Uiso 1 1 calc R U . . .
C41 C 0.34834(4) 1.23562(16) 0.47425(10) 0.0181(6) Uani 1 1 d . . . . .
C42 C 0.34263(4) 1.15485(15) 0.47148(10) 0.0158(5) Uani 1 1 d . . . . .
C43 C 0.29346(4) 1.32774(16) 0.49956(11) 0.0192(6) Uani 1 1 d . . . . .
C44 C 0.28693(5) 1.30463(17) 0.55162(12) 0.0253(6) Uani 1 1 d . . . . .
H44A H 0.276236 1.343417 0.558959 0.038 Uiso 1 1 calc R U . . .
H44B H 0.300890 1.302559 0.582663 0.038 Uiso 1 1 calc R U . . .
H44C H 0.279496 1.253187 0.546406 0.038 Uiso 1 1 calc R U . . .
C45 C 0.30348(5) 1.41063(16) 0.50754(13) 0.0281(7) Uani 1 1 d . . . . .
H45A H 0.292070 1.446528 0.514933 0.042 Uiso 1 1 calc R U . . .
H45B H 0.307287 1.427222 0.474287 0.042 Uiso 1 1 calc R U . . .
H45C H 0.317486 1.411144 0.538509 0.042 Uiso 1 1 calc R U . . .
C46 C 0.27157(5) 1.32852(19) 0.45124(12) 0.0316(7) Uani 1 1 d . . . . .
H46A H 0.260096 1.363197 0.459611 0.047 Uiso 1 1 calc R U . . .
H46B H 0.265270 1.275482 0.444748 0.047 Uiso 1 1 calc R U . . .
H46C H 0.275317 1.347392 0.418431 0.047 Uiso 1 1 calc R U . . .
C47 C 0.37181(5) 1.26280(16) 0.46831(11) 0.0214(6) Uani 1 1 d . . . . .
C48 C 0.37470(5) 1.23858(17) 0.41253(11) 0.0236(6) Uani 1 1 d . . . . .
H48A H 0.389555 1.257751 0.409268 0.035 Uiso 1 1 calc R U . . .
H48B H 0.362147 1.261051 0.383210 0.035 Uiso 1 1 calc R U . . .
H48C H 0.374249 1.181476 0.409522 0.035 Uiso 1 1 calc R U . . .
C49 C 0.39154(5) 1.2272(2) 0.51370(12) 0.0306(7) Uani 1 1 d . . . . .
H49A H 0.406376 1.244610 0.509306 0.046 Uiso 1 1 calc R U . . .
H49B H 0.390644 1.170054 0.511374 0.046 Uiso 1 1 calc R U . . .
H49C H 0.390210 1.244093 0.549455 0.046 Uiso 1 1 calc R U . . .
C50 C 0.37411(5) 1.35181(18) 0.47183(14) 0.0338(7) Uani 1 1 d . . . . .
H50A H 0.388989 1.367328 0.466705 0.051 Uiso 1 1 calc R U . . .
H50B H 0.373252 1.369436 0.507814 0.051 Uiso 1 1 calc R U . . .
H50C H 0.361558 1.375682 0.443206 0.051 Uiso 1 1 calc R U . . .
C51 C 0.30473(4) 1.01656(15) 0.51403(10) 0.0167(5) Uani 1 1 d . . . . .
C52 C 0.29738(4) 1.04442(16) 0.55754(10) 0.0182(5) Uani 1 1 d . . . . .
H52 H 0.297794 1.098613 0.565826 0.022 Uiso 1 1 calc R U . . .
C53 C 0.28947(5) 0.99051(16) 0.58828(11) 0.0211(6) Uani 1 1 d . . . . .
H53 H 0.284002 1.008008 0.617765 0.025 Uiso 1 1 calc R U . . .
C54 C 0.28935(5) 0.91079(17) 0.57685(11) 0.0222(6) Uani 1 1 d . . . . .
H54 H 0.283983 0.875136 0.599107 0.027 Uiso 1 1 calc R U . . .
C55 C 0.29684(4) 0.88220(16) 0.53395(11) 0.0196(6) Uani 1 1 d . . . . .
H55 H 0.296886 0.827820 0.526490 0.024 Uiso 1 1 calc R U . . .
C56 C 0.30431(4) 0.93698(15) 0.50229(10) 0.0165(5) Uani 1 1 d . . . . .
C57 C 0.31872(4) 0.85614(15) 0.43605(10) 0.0163(5) Uani 1 1 d . . . . .
C58 C 0.34005(4) 0.84580(15) 0.42467(10) 0.0154(5) Uani 1 1 d . . . . .
C59 C 0.34467(4) 0.77198(15) 0.40524(10) 0.0172(5) Uani 1 1 d . . . . .
C60 C 0.32799(5) 0.71361(15) 0.39904(10) 0.0186(6) Uani 1 1 d . . . . .
H60 H 0.331340 0.663629 0.386957 0.022 Uiso 1 1 calc R U . . .
C61 C 0.30679(5) 0.72396(15) 0.40942(10) 0.0180(5) Uani 1 1 d . . . . .
C62 C 0.30230(4) 0.79743(15) 0.42755(10) 0.0178(5) Uani 1 1 d . . . . .
H62 H 0.287835 0.807384 0.434149 0.021 Uiso 1 1 calc R U . . .
C63 C 0.36760(5) 0.75617(16) 0.39187(11) 0.0206(6) Uani 1 1 d . . . . .
C64 C 0.36990(5) 0.81018(17) 0.34527(11) 0.0229(6) Uani 1 1 d . . . . .
H64A H 0.383701 0.795702 0.334457 0.034 Uiso 1 1 calc R U . . .
H64B H 0.371262 0.864515 0.357922 0.034 Uiso 1 1 calc R U . . .
H64C H 0.356211 0.804658 0.313801 0.034 Uiso 1 1 calc R U . . .
C65 C 0.38800(5) 0.76990(19) 0.44288(12) 0.0282(7) Uani 1 1 d . . . . .
H65A H 0.402521 0.761122 0.433737 0.042 Uiso 1 1 calc R U . . .
H65B H 0.386956 0.733582 0.471839 0.042 Uiso 1 1 calc R U . . .
H65C H 0.387542 0.823743 0.455620 0.042 Uiso 1 1 calc R U . . .
C66 C 0.36912(5) 0.67193(17) 0.37304(13) 0.0281(7) Uani 1 1 d . . . . .
H66A H 0.384017 0.663833 0.365590 0.042 Uiso 1 1 calc R U . . .
H66B H 0.356590 0.662140 0.339637 0.042 Uiso 1 1 calc R U . . .
H66C H 0.367719 0.635879 0.401830 0.042 Uiso 1 1 calc R U . . .
C67 C 0.28863(5) 0.65871(16) 0.40233(11) 0.0212(6) Uani 1 1 d . . . . .
C68 C 0.29740(6) 0.58048(17) 0.38634(14) 0.0317(7) Uani 1 1 d . . . . .
H68A H 0.285614 0.540152 0.383768 0.048 Uiso 1 1 calc R U . . .
H68B H 0.311594 0.565437 0.414190 0.048 Uiso 1 1 calc R U . . .
H68C H 0.300586 0.585939 0.350855 0.048 Uiso 1 1 calc R U . . .
C69 C 0.28253(6) 0.64686(18) 0.45619(12) 0.0301(7) Uani 1 1 d . . . . .
H69A H 0.271417 0.603948 0.452049 0.045 Uiso 1 1 calc R U . . .
H69B H 0.275709 0.694928 0.465664 0.045 Uiso 1 1 calc R U . . .
H69C H 0.296550 0.634120 0.485336 0.045 Uiso 1 1 calc R U . . .
C70 C 0.26670(5) 0.68126(17) 0.35730(12) 0.0280(7) Uani 1 1 d . . . . .
H70A H 0.254908 0.640855 0.354409 0.042 Uiso 1 1 calc R U . . .
H70B H 0.270321 0.685962 0.322274 0.042 Uiso 1 1 calc R U . . .
H70C H 0.260866 0.731364 0.366503 0.042 Uiso 1 1 calc R U . . .
C71 C 0.34097(4) 1.06928(15) 0.22353(10) 0.0165(5) Uani 1 1 d . . . . .
C72 C 0.34023(4) 0.93280(15) 0.19490(10) 0.0163(5) Uani 1 1 d . . . . .
C73 C 0.31972(4) 0.91226(15) 0.20701(10) 0.0155(5) Uani 1 1 d . . . . .
C74 C 0.31465(4) 0.83151(15) 0.20890(10) 0.0171(5) Uani 1 1 d . . . . .
C75 C 0.33061(4) 0.77793(16) 0.19997(10) 0.0186(6) Uani 1 1 d . . . . .
H75 H 0.327051 0.723900 0.200372 0.022 Uiso 1 1 calc R U . . .
C76 C 0.35151(4) 0.79889(16) 0.19048(10) 0.0183(6) Uani 1 1 d . . . . .
C77 C 0.35601(4) 0.87790(15) 0.18793(10) 0.0174(5) Uani 1 1 d . . . . .
H77 H 0.370003 0.894558 0.181357 0.021 Uiso 1 1 calc R U . . .
C78 C 0.29201(5) 0.80439(16) 0.21951(11) 0.0205(6) Uani 1 1 d . . . . .
C79 C 0.29002(5) 0.71548(17) 0.21870(13) 0.0295(7) Uani 1 1 d . . . . .
H79A H 0.275405 0.700295 0.225407 0.044 Uiso 1 1 calc R U . . .
H79B H 0.302919 0.693299 0.247294 0.044 Uiso 1 1 calc R U . . .
H79C H 0.290467 0.695759 0.182886 0.044 Uiso 1 1 calc R U . . .
C80 C 0.29046(5) 0.83237(16) 0.27572(11) 0.0209(6) Uani 1 1 d . . . . .
H80A H 0.276135 0.812962 0.281935 0.031 Uiso 1 1 calc R U . . .
H80B H 0.290543 0.889611 0.276672 0.031 Uiso 1 1 calc R U . . .
H80C H 0.303713 0.812362 0.304380 0.031 Uiso 1 1 calc R U . . .
C81 C 0.27143(5) 0.83661(19) 0.17444(12) 0.0279(7) Uani 1 1 d . . . . .
H81A H 0.257015 0.816328 0.179645 0.042 Uiso 1 1 calc R U . . .
H81B H 0.272736 0.820265 0.138550 0.042 Uiso 1 1 calc R U . . .
H81C H 0.271409 0.893802 0.176361 0.042 Uiso 1 1 calc R U . . .
C82 C 0.36810(5) 0.73646(16) 0.18033(11) 0.0208(6) Uani 1 1 d . . . . .
C83 C 0.39219(5) 0.76963(19) 0.18585(15) 0.0380(8) Uani 1 1 d . . . . .
H83A H 0.402519 0.727372 0.181667 0.057 Uiso 1 1 calc R U . . .
H83B H 0.398223 0.793690 0.222005 0.057 Uiso 1 1 calc R U . . .
H83C H 0.391272 0.809079 0.157418 0.057 Uiso 1 1 calc R U . . .
C84 C 0.35805(6) 0.7066(2) 0.12181(13) 0.0380(8) Uani 1 1 d . . . . .
H84A H 0.368843 0.669457 0.113008 0.057 Uiso 1 1 calc R U . . .
H84B H 0.355595 0.750678 0.096266 0.057 Uiso 1 1 calc R U . . .
H84C H 0.343289 0.680450 0.118669 0.057 Uiso 1 1 calc R U . . .
C85 C 0.37081(6) 0.66851(19) 0.22039(14) 0.0369(8) Uani 1 1 d . . . . .
H85A H 0.381370 0.629689 0.212515 0.055 Uiso 1 1 calc R U . . .
H85B H 0.355711 0.644341 0.216503 0.055 Uiso 1 1 calc R U . . .
H85C H 0.377079 0.687838 0.257881 0.055 Uiso 1 1 calc R U . . .
C86 C 0.35329(4) 1.04666(16) 0.14839(10) 0.0180(6) Uani 1 1 d . . . . .
C87 C 0.35831(4) 1.01441(17) 0.10285(11) 0.0200(6) Uani 1 1 d . . . . .
H87 H 0.357188 0.959796 0.095917 0.024 Uiso 1 1 calc R U . . .
C88 C 0.36498(5) 1.06538(17) 0.06836(11) 0.0239(6) Uani 1 1 d . . . . .
H88 H 0.368894 1.045371 0.037341 0.029 Uiso 1 1 calc R U . . .
C89 C 0.36613(5) 1.14580(17) 0.07789(11) 0.0252(6) Uani 1 1 d . . . . .
H89 H 0.370550 1.179216 0.052813 0.030 Uiso 1 1 calc R U . . .
C90 C 0.36101(5) 1.17806(17) 0.12270(11) 0.0221(6) Uani 1 1 d . . . . .
H90 H 0.361782 1.232843 0.128952 0.026 Uiso 1 1 calc R U . . .
C91 C 0.35465(4) 1.12665(16) 0.15849(11) 0.0176(5) Uani 1 1 d . . . . .
C92 C 0.34546(4) 1.21109(15) 0.23097(10) 0.0162(5) Uani 1 1 d . . . . .
C93 C 0.32563(4) 1.22447(15) 0.24858(10) 0.0168(5) Uani 1 1 d . . . . .
C94 C 0.32362(4) 1.29760(15) 0.27258(10) 0.0176(5) Uani 1 1 d . . . . .
C95 C 0.34184(5) 1.35049(16) 0.27953(11) 0.0203(6) Uani 1 1 d . . . . .
H95 H 0.340491 1.399619 0.295725 0.024 Uiso 1 1 calc R U . . .
C96 C 0.36190(5) 1.33579(16) 0.26420(11) 0.0206(6) Uani 1 1 d . . . . .
C97 C 0.36319(5) 1.26458(16) 0.23910(11) 0.0197(6) Uani 1 1 d . . . . .
H97 H 0.376422 1.252592 0.227424 0.024 Uiso 1 1 calc R U . . .
C98 C 0.30187(5) 1.31877(15) 0.28938(11) 0.0197(6) Uani 1 1 d . . . . .
C99 C 0.29855(5) 1.26202(16) 0.33348(11) 0.0213(6) Uani 1 1 d . . . . .
H99A H 0.284775 1.277015 0.344205 0.032 Uiso 1 1 calc R U . . .
H99B H 0.312116 1.264183 0.365520 0.032 Uiso 1 1 calc R U . . .
H99C H 0.296656 1.208743 0.318776 0.032 Uiso 1 1 calc R U . . .
C100 C 0.30288(5) 1.40129(17) 0.31293(12) 0.0270(6) Uani 1 1 d . . . . .
H10D H 0.288304 1.413035 0.321048 0.040 Uiso 1 1 calc R U . . .
H10E H 0.305353 1.439030 0.286185 0.040 Uiso 1 1 calc R U . . .
H10F H 0.315641 1.404709 0.346639 0.040 Uiso 1 1 calc R U . . .
C101 C 0.28057(5) 1.31441(17) 0.23882(11) 0.0227(6) Uani 1 1 d . . . . .
H10G H 0.266725 1.329098 0.249352 0.034 Uiso 1 1 calc R U . . .
H10H H 0.278846 1.260988 0.224384 0.034 Uiso 1 1 calc R U . . .
H10I H 0.282621 1.350390 0.210616 0.034 Uiso 1 1 calc R U . . .
C102 C 0.38199(5) 1.39451(16) 0.27456(11) 0.0242(6) Uani 1 1 d D . . . .
C103 C 0.40342(7) 1.3594(2) 0.31294(18) 0.0379(6) Uani 0.779(3) 1 d D . P A 1
H10J H 0.416185 1.396852 0.318909 0.057 Uiso 0.779(3) 1 calc R U P A 1
H10K H 0.407503 1.311436 0.296847 0.057 Uiso 0.779(3) 1 calc R U P A 1
H10L H 0.400509 1.347235 0.348002 0.057 Uiso 0.779(3) 1 calc R U P A 1
C104 C 0.37658(7) 1.4715(2) 0.30089(18) 0.0379(6) Uani 0.779(3) 1 d D . P A 1
H10M H 0.389442 1.508128 0.305144 0.057 Uiso 0.779(3) 1 calc R U P A 1
H10N H 0.374441 1.460089 0.336858 0.057 Uiso 0.779(3) 1 calc R U P A 1
H10O H 0.362430 1.494831 0.277266 0.057 Uiso 0.779(3) 1 calc R U P A 1
C105 C 0.38626(7) 1.4165(3) 0.22053(17) 0.0379(6) Uani 0.779(3) 1 d D . P A 1
H10P H 0.399299 1.452857 0.227228 0.057 Uiso 0.779(3) 1 calc R U P A 1
H10Q H 0.372422 1.441441 0.196813 0.057 Uiso 0.779(3) 1 calc R U P A 1
H10R H 0.389824 1.369319 0.202640 0.057 Uiso 0.779(3) 1 calc R U P A 1
C13A C 0.3926(2) 1.4037(8) 0.3359(4) 0.0379(6) Uani 0.221(3) 1 d D . P A 2
H13D H 0.406923 1.433769 0.342853 0.057 Uiso 0.221(3) 1 calc R U P A 2
H13E H 0.395917 1.351969 0.352829 0.057 Uiso 0.221(3) 1 calc R U P A 2
H13F H 0.381703 1.431205 0.351610 0.057 Uiso 0.221(3) 1 calc R U P A 2
C14A C 0.3749(2) 1.4694(7) 0.2464(5) 0.0379(6) Uani 0.221(3) 1 d D . P A 2
H14G H 0.388567 1.501122 0.248167 0.057 Uiso 0.221(3) 1 calc R U P A 2
H14H H 0.364799 1.497345 0.264221 0.057 Uiso 0.221(3) 1 calc R U P A 2
H14I H 0.366482 1.459489 0.208013 0.057 Uiso 0.221(3) 1 calc R U P A 2
C15A C 0.4024(2) 1.3612(8) 0.2530(5) 0.0379(6) Uani 0.221(3) 1 d D . P A 2
H15D H 0.414450 1.400900 0.257558 0.057 Uiso 0.221(3) 1 calc R U P A 2
H15E H 0.396374 1.347714 0.214129 0.057 Uiso 0.221(3) 1 calc R U P A 2
H15F H 0.408814 1.314389 0.273903 0.057 Uiso 0.221(3) 1 calc R U P A 2
C106 C 0.42976(5) 0.46700(17) 0.46689(12) 0.0240(6) Uani 1 1 d . . . . .
H106 H 0.421867 0.419566 0.447333 0.029 Uiso 1 1 calc R U . . .
C107 C 0.43590(6) 0.4523(2) 0.52790(13) 0.0353(7) Uani 1 1 d . . . . .
H10S H 0.421826 0.440828 0.538402 0.053 Uiso 1 1 calc R U . . .
H10U H 0.443375 0.498845 0.547548 0.053 Uiso 1 1 calc R U . . .
H10V H 0.446487 0.407768 0.537279 0.053 Uiso 1 1 calc R U . . .
C108 C 0.41371(5) 0.5362(2) 0.45055(15) 0.0406(8) Uani 1 1 d . . . . .
H10W H 0.399258 0.525622 0.459589 0.061 Uiso 1 1 calc R U . . .
H10X H 0.410411 0.545185 0.411077 0.061 Uiso 1 1 calc R U . . .
H10Y H 0.421061 0.582800 0.470390 0.061 Uiso 1 1 calc R U . . .
C109 C 0.40211(4) 1.05107(17) 0.37702(11) 0.0212(6) Uani 1 1 d . . . . .
H109 H 0.411417 1.086120 0.406474 0.025 Uiso 1 1 calc R U . . .
C110 C 0.39529(5) 1.09611(18) 0.32365(12) 0.0276(6) Uani 1 1 d . . . . .
H11D H 0.409217 1.113689 0.314592 0.041 Uiso 1 1 calc R U . . .
H11E H 0.385983 1.141549 0.327455 0.041 Uiso 1 1 calc R U . . .
H11F H 0.386246 1.062209 0.294378 0.041 Uiso 1 1 calc R U . . .
C111 C 0.41652(5) 0.98032(19) 0.37283(13) 0.0333(7) Uani 1 1 d . . . . .
H11G H 0.430899 0.997278 0.365678 0.050 Uiso 1 1 calc R U . . .
H11H H 0.407868 0.946803 0.342825 0.050 Uiso 1 1 calc R U . . .
H11I H 0.420122 0.951029 0.407278 0.050 Uiso 1 1 calc R U . . .
C112 C 0.26211(4) 1.08029(16) 0.29713(11) 0.0202(6) Uani 1 1 d . . . . .
H112 H 0.257824 1.133454 0.281207 0.024 Uiso 1 1 calc R U . . .
C113 C 0.26557(5) 1.08482(19) 0.35833(12) 0.0301(7) Uani 1 1 d . . . . .
H11J H 0.251655 1.106382 0.365458 0.045 Uiso 1 1 calc R U . . .
H11K H 0.278784 1.118662 0.374936 0.045 Uiso 1 1 calc R U . . .
H11L H 0.268500 1.032350 0.374183 0.045 Uiso 1 1 calc R U . . .
C114 C 0.24319(5) 1.02410(19) 0.26935(13) 0.0319(7) Uani 1 1 d . . . . .
H11N H 0.228502 1.041906 0.274430 0.048 Uiso 1 1 calc R U . . .
H11M H 0.246841 0.971983 0.285410 0.048 Uiso 1 1 calc R U . . .
H11P H 0.241928 1.021878 0.230162 0.048 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 '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
O4 Zr1 O2 97.25(7) . .
O4 Zr1 O1 95.10(7) . .
O2 Zr1 O1 113.84(7) . .
O4 Zr1 O3 102.12(8) . 5_666
O2 Zr1 O3 150.07(7) . 5_666
O1 Zr1 O3 87.07(7) . 5_666
O4 Zr1 O3 102.74(8) . .
O2 Zr1 O3 85.22(7) . .
O1 Zr1 O3 152.11(7) . .
O3 Zr1 O3 68.46(9) 5_666 .
O4 Zr1 C1 161.56(8) . .
O2 Zr1 C1 74.16(8) . .
O1 Zr1 C1 74.39(8) . .
O3 Zr1 C1 92.58(8) 5_666 .
O3 Zr1 C1 92.92(8) . .
O4 Zr1 Zr1 105.09(6) . 5_666
O2 Zr1 Zr1 118.12(5) . 5_666
O1 Zr1 Zr1 120.39(5) . 5_666
O3 Zr1 Zr1 34.39(5) 5_666 5_666
O3 Zr1 Zr1 34.07(5) . 5_666
C1 Zr1 Zr1 93.33(6) . 5_666
C7 O1 Zr1 130.50(15) . .
C1 N1 C16 111.3(2) . .
C1 N1 C2 122.8(2) . .
C16 N1 C2 125.8(2) . .
N1 C1 N2 105.3(2) . .
N1 C1 Zr1 124.35(18) . .
N2 C1 Zr1 125.13(18) . .
C6T C1T C2T 117.7(3) . .
C6T C1T C7T 121.9(3) . .
C2T C1T C7T 120.4(3) . .
O8 Zr2 O6 98.30(7) . .
O8 Zr2 O5 95.99(7) . .
O6 Zr2 O5 113.35(7) . .
O8 Zr2 O7 103.07(7) . .
O6 Zr2 O7 86.22(7) . .
O5 Zr2 O7 150.44(7) . .
O8 Zr2 O11 99.70(7) . .
O6 Zr2 O11 151.47(7) . .
O5 Zr2 O11 86.56(7) . .
O7 Zr2 O11 68.26(7) . .
O8 Zr2 C36 163.03(8) . .
O6 Zr2 C36 74.33(8) . .
O5 Zr2 C36 73.81(8) . .
O7 Zr2 C36 91.82(8) . .
O11 Zr2 C36 93.30(8) . .
O8 Zr2 Zr3 104.88(5) . .
O6 Zr2 Zr3 119.17(5) . .
O5 Zr2 Zr3 118.88(5) . .
O7 Zr2 Zr3 34.21(5) . .
O11 Zr2 Zr3 34.08(5) . .
C36 Zr2 Zr3 92.00(6) . .
C23 O2 Zr1 130.78(15) . .
C1 N2 C21 111.5(2) . .
C1 N2 C22 122.6(2) . .
C21 N2 C22 125.6(2) . .
C7 C2 C3 122.7(2) . .
C7 C2 N1 119.0(2) . .
C3 C2 N1 118.3(2) . .
C3T C2T C1T 120.5(4) . .
C3T C2T H2T 119.8 . .
C1T C2T H2T 119.8 . .
O12 Zr3 O9 96.39(7) . .
O12 Zr3 O10 93.60(7) . .
O9 Zr3 O10 116.55(7) . .
O12 Zr3 O11 101.03(7) . .
O9 Zr3 O11 150.10(7) . .
O10 Zr3 O11 86.54(7) . .
O12 Zr3 O7 104.74(7) . .
O9 Zr3 O7 84.15(7) . .
O10 Zr3 O7 150.86(7) . .
O11 Zr3 O7 68.06(7) . .
O12 Zr3 C71 158.56(8) . .
O9 Zr3 C71 74.89(8) . .
O10 Zr3 C71 73.82(8) . .
O11 Zr3 C71 95.56(8) . .
O7 Zr3 C71 93.97(8) . .
O12 Zr3 Zr2 104.52(5) . .
O9 Zr3 Zr2 117.67(5) . .
O10 Zr3 Zr2 119.73(5) . .
O11 Zr3 Zr2 34.09(5) . .
O7 Zr3 Zr2 34.00(5) . .
C71 Zr3 Zr2 96.84(6) . .
Zr1 O3 Zr1 111.55(8) 5_666 .
Zr1 O3 H3O 121(3) 5_666 .
Zr1 O3 H3O 128(3) . .
C36 N3 C51 111.7(2) . .
C36 N3 C37 122.9(2) . .
C51 N3 C37 125.1(2) . .
C4 C3 C2 120.3(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C4T C3T C2T 121.3(4) . .
C4T C3T H3T 119.3 . .
C2T C3T H3T 119.3 . .
C106 O4 Zr1 169.88(18) . .
C36 N4 C56 111.1(2) . .
C36 N4 C57 123.7(2) . .
C56 N4 C57 125.0(2) . .
C3 C4 C5 117.0(2) . .
C3 C4 C8 122.1(2) . .
C5 C4 C8 120.8(2) . .
C3T C4T C5T 119.2(4) . .
C3T C4T H4T 120.4 . .
C5T C4T H4T 120.4 . .
C42 O5 Zr2 130.23(15) . .
C71 N5 C86 111.3(2) . .
C71 N5 C72 123.0(2) . .
C86 N5 C72 125.6(2) . .
C6 C5 C4 124.5(3) . .
C6 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
C4T C5T C6T 119.3(4) . .
C4T C5T H5T 120.3 . .
C6T C5T H5T 120.3 . .
C58 O6 Zr2 131.97(15) . .
C71 N6 C91 111.1(2) . .
C71 N6 C92 122.2(2) . .
C91 N6 C92 126.6(2) . .
C5 C6 C7 117.5(2) . .
C5 C6 C12 121.7(2) . .
C7 C6 C12 120.8(2) . .
C1T C6T C5T 121.9(4) . .
C1T C6T H6T 119.0 . .
C5T C6T H6T 119.0 . .
Zr2 O7 Zr3 111.80(8) . .
Zr2 O7 H7O 122(3) . .
Zr3 O7 H7O 126(3) . .
O1 C7 C2 120.4(2) . .
O1 C7 C6 121.7(2) . .
C2 C7 C6 117.9(2) . .
C1T C7T H7TA 109.5 . .
C1T C7T H7TB 109.5 . .
H7TA C7T H7TB 109.5 . .
C1T C7T H7TC 109.5 . .
H7TA C7T H7TC 109.5 . .
H7TB C7T H7TC 109.5 . .
C109 O8 Zr2 166.93(17) . .
C10 C8 C11 109.9(3) . .
C10 C8 C9 108.0(2) . .
C11 C8 C9 107.5(2) . .
C10 C8 C4 108.9(2) . .
C11 C8 C4 110.7(2) . .
C9 C8 C4 111.7(2) . .
C13T C8T C9T 118.4(5) . .
C13T C8T C14T 124.8(4) . .
C9T C8T C14T 116.7(5) . .
C73 O9 Zr3 129.20(15) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C10T C9T C8T 114.6(6) . .
C10T C9T H9T 122.7 . .
C8T C9T H9T 122.7 . .
C93 O10 Zr3 129.65(15) . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9T C10T C11T 125.9(4) . .
C9T C10T H10T 117.1 . .
C11T C10T H10T 117.1 . .
Zr3 O11 Zr2 111.83(9) . .
Zr3 O11 H11O 120(3) . .
Zr2 O11 H11O 128(3) . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C12T C11T C10T 118.0(5) . .
C12T C11T H11T 121.0 . .
C10T C11T H11T 121.0 . .
C112 O12 Zr3 164.79(17) . .
C15 C12 C6 110.2(2) . .
C15 C12 C13 107.8(2) . .
C6 C12 C13 112.2(2) . .
C15 C12 C14 109.2(2) . .
C6 C12 C14 110.3(2) . .
C13 C12 C14 107.0(2) . .
C11T C12T C13T 117.6(6) . .
C11T C12T H12T 121.2 . .
C13T C12T H12T 121.2 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C8T C13T C12T 125.5(4) . .
C8T C13T H13T 117.2 . .
C12T C13T H13T 117.2 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C8T C14T H14D 109.5 . .
C8T C14T H14E 109.5 . .
H14D C14T H14E 109.5 . .
C8T C14T H14F 109.5 . .
H14D C14T H14F 109.5 . .
H14E C14T H14F 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C16T C15T C20T 117.8(3) . .
C16T C15T C21T 121.6(3) . .
C20T C15T C21T 120.6(3) . .
C21 C16 C17 121.4(3) . .
C21 C16 N1 106.1(2) . .
C17 C16 N1 132.3(3) . .
C15T C16T C17T 121.2(3) . .
C15T C16T H16T 119.4 . .
C17T C16T H16T 119.4 . .
C18 C17 C16 117.3(3) . .
C18 C17 H17 121.3 . .
C16 C17 H17 121.3 . .
C18T C17T C16T 120.3(3) . .
C18T C17T H17T 119.9 . .
C16T C17T H17T 119.9 . .
C17 C18 C19 121.3(3) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C17T C18T C19T 119.3(3) . .
C17T C18T H18T 120.3 . .
C19T C18T H18T 120.3 . .
C20 C19 C18 121.3(3) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C20T C19T C18T 120.3(3) . .
C20T C19T H19T 119.8 . .
C18T C19T H19T 119.8 . .
C19 C20 C21 117.4(3) . .
C19 C20 H20 121.3 . .
C21 C20 H20 121.3 . .
C19T C20T C15T 121.1(3) . .
C19T C20T H20T 119.5 . .
C15T C20T H20T 119.5 . .
C16 C21 C20 121.1(3) . .
C16 C21 N2 105.9(2) . .
C20 C21 N2 132.8(3) . .
C15T C21T H21A 109.5 . .
C15T C21T H21B 109.5 . .
H21A C21T H21B 109.5 . .
C15T C21T H21C 109.5 . .
H21A C21T H21C 109.5 . .
H21B C21T H21C 109.5 . .
C27 C22 C23 122.2(2) . .
C27 C22 N2 118.9(2) . .
C23 C22 N2 118.9(2) . .
O2 C23 C22 120.7(2) . .
O2 C23 C24 121.1(2) . .
C22 C23 C24 118.2(2) . .
C25 C24 C23 117.6(2) . .
C25 C24 C28 121.6(2) . .
C23 C24 C28 120.8(2) . .
C26 C25 C24 124.3(3) . .
C26 C25 H25 117.9 . .
C24 C25 H25 117.9 . .
C25 C26 C27 117.2(2) . .
C25 C26 C32 123.6(3) . .
C27 C26 C32 119.3(2) . .
C22 C27 C26 120.4(2) . .
C22 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C24 C28 C31 112.0(2) . .
C24 C28 C29 110.4(2) . .
C31 C28 C29 107.2(2) . .
C24 C28 C30 109.9(2) . .
C31 C28 C30 107.2(2) . .
C29 C28 C30 110.0(2) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C34 C32 C33 108.4(2) . .
C34 C32 C35 109.0(3) . .
C33 C32 C35 108.7(3) . .
C34 C32 C26 109.2(2) . .
C33 C32 C26 111.6(2) . .
C35 C32 C26 109.9(2) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N3 C36 N4 105.5(2) . .
N3 C36 Zr2 124.56(17) . .
N4 C36 Zr2 124.25(17) . .
C38 C37 C42 122.4(2) . .
C38 C37 N3 119.0(2) . .
C42 C37 N3 118.6(2) . .
C37 C38 C39 120.7(2) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C40 C39 C38 116.9(2) . .
C40 C39 C43 123.3(2) . .
C38 C39 C43 119.8(2) . .
C39 C40 C41 124.3(2) . .
C39 C40 H40 117.8 . .
C41 C40 H40 117.8 . .
C40 C41 C42 118.1(2) . .
C40 C41 C47 121.4(2) . .
C42 C41 C47 120.4(2) . .
O5 C42 C37 120.3(2) . .
O5 C42 C41 122.2(2) . .
C37 C42 C41 117.5(2) . .
C46 C43 C45 108.5(2) . .
C46 C43 C44 108.8(2) . .
C45 C43 C44 108.1(2) . .
C46 C43 C39 109.9(2) . .
C45 C43 C39 112.1(2) . .
C44 C43 C39 109.3(2) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C43 C45 H45A 109.5 . .
C43 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C43 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C50 C47 C49 108.3(2) . .
C50 C47 C48 106.9(2) . .
C49 C47 C48 108.9(2) . .
C50 C47 C41 111.5(2) . .
C49 C47 C41 110.3(2) . .
C48 C47 C41 110.9(2) . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 C49 H49A 109.5 . .
C47 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C47 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C47 C50 H50A 109.5 . .
C47 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C47 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C52 C51 C56 121.1(2) . .
C52 C51 N3 133.0(2) . .
C56 C51 N3 105.7(2) . .
C53 C52 C51 117.6(2) . .
C53 C52 H52 121.2 . .
C51 C52 H52 121.2 . .
C52 C53 C54 121.2(2) . .
C52 C53 H53 119.4 . .
C54 C53 H53 119.4 . .
C55 C54 C53 121.8(3) . .
C55 C54 H54 119.1 . .
C53 C54 H54 119.1 . .
C54 C55 C56 116.8(2) . .
C54 C55 H55 121.6 . .
C56 C55 H55 121.6 . .
C55 C56 C51 121.6(2) . .
C55 C56 N4 132.2(2) . .
C51 C56 N4 106.1(2) . .
C62 C57 C58 122.2(2) . .
C62 C57 N4 119.0(2) . .
C58 C57 N4 118.8(2) . .
O6 C58 C57 120.4(2) . .
O6 C58 C59 121.8(2) . .
C57 C58 C59 117.8(2) . .
C60 C59 C58 118.2(2) . .
C60 C59 C63 121.0(2) . .
C58 C59 C63 120.9(2) . .
C61 C60 C59 124.2(2) . .
C61 C60 H60 117.9 . .
C59 C60 H60 117.9 . .
C60 C61 C62 117.0(2) . .
C60 C61 C67 123.3(2) . .
C62 C61 C67 119.7(2) . .
C57 C62 C61 120.6(2) . .
C57 C62 H62 119.7 . .
C61 C62 H62 119.7 . .
C66 C63 C65 107.7(2) . .
C66 C63 C59 111.8(2) . .
C65 C63 C59 110.0(2) . .
C66 C63 C64 107.3(2) . .
C65 C63 C64 109.6(2) . .
C59 C63 C64 110.3(2) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C63 C66 H66A 109.5 . .
C63 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C63 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C69 C67 C70 109.1(2) . .
C69 C67 C68 108.1(2) . .
C70 C67 C68 108.1(2) . .
C69 C67 C61 109.5(2) . .
C70 C67 C61 109.9(2) . .
C68 C67 C61 112.1(2) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 C70 H70A 109.5 . .
C67 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C67 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
N5 C71 N6 105.6(2) . .
N5 C71 Zr3 123.78(17) . .
N6 C71 Zr3 124.64(18) . .
C77 C72 C73 122.7(2) . .
C77 C72 N5 118.7(2) . .
C73 C72 N5 118.6(2) . .
O9 C73 C72 120.6(2) . .
O9 C73 C74 121.7(2) . .
C72 C73 C74 117.6(2) . .
C75 C74 C73 118.0(2) . .
C75 C74 C78 121.3(2) . .
C73 C74 C78 120.7(2) . .
C74 C75 C76 124.0(2) . .
C74 C75 H75 118.0 . .
C76 C75 H75 118.0 . .
C77 C76 C75 117.2(2) . .
C77 C76 C82 121.7(2) . .
C75 C76 C82 120.9(2) . .
C76 C77 C72 120.4(2) . .
C76 C77 H77 119.8 . .
C72 C77 H77 119.8 . .
C79 C78 C81 107.7(2) . .
C79 C78 C80 107.3(2) . .
C81 C78 C80 109.6(2) . .
C79 C78 C74 111.7(2) . .
C81 C78 C74 109.4(2) . .
C80 C78 C74 111.1(2) . .
C78 C79 H79A 109.5 . .
C78 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C78 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C78 C80 H80A 109.5 . .
C78 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C78 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C78 C81 H81A 109.5 . .
C78 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C78 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C85 C82 C84 109.6(3) . .
C85 C82 C83 107.6(3) . .
C84 C82 C83 108.6(3) . .
C85 C82 C76 111.7(2) . .
C84 C82 C76 107.4(2) . .
C83 C82 C76 112.0(2) . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C82 C84 H84A 109.5 . .
C82 C84 H84B 109.5 . .
H84A C84 H84B 109.5 . .
C82 C84 H84C 109.5 . .
H84A C84 H84C 109.5 . .
H84B C84 H84C 109.5 . .
C82 C85 H85A 109.5 . .
C82 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C82 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C91 C86 C87 121.9(2) . .
C91 C86 N5 105.7(2) . .
C87 C86 N5 132.3(3) . .
C88 C87 C86 116.8(3) . .
C88 C87 H87 121.6 . .
C86 C87 H87 121.6 . .
C87 C88 C89 121.5(3) . .
C87 C88 H88 119.2 . .
C89 C88 H88 119.2 . .
C90 C89 C88 121.8(3) . .
C90 C89 H89 119.1 . .
C88 C89 H89 119.1 . .
C89 C90 C91 117.1(3) . .
C89 C90 H90 121.5 . .
C91 C90 H90 121.5 . .
C86 C91 N6 106.1(2) . .
C86 C91 C90 120.8(2) . .
N6 C91 C90 132.9(3) . .
C97 C92 C93 122.5(2) . .
C97 C92 N6 119.6(2) . .
C93 C92 N6 117.9(2) . .
O10 C93 C92 120.0(2) . .
O10 C93 C94 122.2(2) . .
C92 C93 C94 117.7(2) . .
C95 C94 C93 117.9(2) . .
C95 C94 C98 121.1(2) . .
C93 C94 C98 120.9(2) . .
C96 C95 C94 124.2(3) . .
C96 C95 H95 117.9 . .
C94 C95 H95 117.9 . .
C97 C96 C95 116.9(2) . .
C97 C96 C102 120.5(2) . .
C95 C96 C102 122.5(2) . .
C92 C97 C96 120.6(2) . .
C92 C97 H97 119.7 . .
C96 C97 H97 119.7 . .
C100 C98 C94 112.6(2) . .
C100 C98 C99 107.2(2) . .
C94 C98 C99 110.6(2) . .
C100 C98 C101 107.7(2) . .
C94 C98 C101 109.4(2) . .
C99 C98 C101 109.2(2) . .
C98 C99 H99A 109.5 . .
C98 C99 H99B 109.5 . .
H99A C99 H99B 109.5 . .
C98 C99 H99C 109.5 . .
H99A C99 H99C 109.5 . .
H99B C99 H99C 109.5 . .
C98 C100 H10D 109.5 . .
C98 C100 H10E 109.5 . .
H10D C100 H10E 109.5 . .
C98 C100 H10F 109.5 . .
H10D C100 H10F 109.5 . .
H10E C100 H10F 109.5 . .
C98 C101 H10G 109.5 . .
C98 C101 H10H 109.5 . .
H10G C101 H10H 109.5 . .
C98 C101 H10I 109.5 . .
H10G C101 H10I 109.5 . .
H10H C101 H10I 109.5 . .
C103 C102 C105 110.6(3) . .
C14A C102 C13A 113.0(7) . .
C14A C102 C96 112.2(6) . .
C103 C102 C96 110.0(2) . .
C105 C102 C96 109.5(2) . .
C13A C102 C96 109.0(6) . .
C103 C102 C104 107.7(3) . .
C105 C102 C104 106.9(3) . .
C96 C102 C104 112.1(3) . .
C14A C102 C15A 107.0(7) . .
C13A C102 C15A 104.5(7) . .
C96 C102 C15A 110.8(5) . .
C102 C103 H10J 109.5 . .
C102 C103 H10K 109.5 . .
H10J C103 H10K 109.5 . .
C102 C103 H10L 109.5 . .
H10J C103 H10L 109.5 . .
H10K C103 H10L 109.5 . .
C102 C104 H10M 109.5 . .
C102 C104 H10N 109.5 . .
H10M C104 H10N 109.5 . .
C102 C104 H10O 109.5 . .
H10M C104 H10O 109.5 . .
H10N C104 H10O 109.5 . .
C102 C105 H10P 109.5 . .
C102 C105 H10Q 109.5 . .
H10P C105 H10Q 109.5 . .
C102 C105 H10R 109.5 . .
H10P C105 H10R 109.5 . .
H10Q C105 H10R 109.5 . .
C102 C13A H13D 109.5 . .
C102 C13A H13E 109.5 . .
H13D C13A H13E 109.5 . .
C102 C13A H13F 109.5 . .
H13D C13A H13F 109.5 . .
H13E C13A H13F 109.5 . .
C102 C14A H14G 109.5 . .
C102 C14A H14H 109.5 . .
H14G C14A H14H 109.5 . .
C102 C14A H14I 109.5 . .
H14G C14A H14I 109.5 . .
H14H C14A H14I 109.5 . .
C102 C15A H15D 109.5 . .
C102 C15A H15E 109.5 . .
H15D C15A H15E 109.5 . .
C102 C15A H15F 109.5 . .
H15D C15A H15F 109.5 . .
H15E C15A H15F 109.5 . .
O4 C106 C108 109.9(2) . .
O4 C106 C107 109.4(2) . .
C108 C106 C107 111.4(3) . .
O4 C106 H106 108.7 . .
C108 C106 H106 108.7 . .
C107 C106 H106 108.7 . .
C106 C107 H10S 109.5 . .
C106 C107 H10U 109.5 . .
H10S C107 H10U 109.5 . .
C106 C107 H10V 109.5 . .
H10S C107 H10V 109.5 . .
H10U C107 H10V 109.5 . .
C106 C108 H10W 109.5 . .
C106 C108 H10X 109.5 . .
H10W C108 H10X 109.5 . .
C106 C108 H10Y 109.5 . .
H10W C108 H10Y 109.5 . .
H10X C108 H10Y 109.5 . .
O8 C109 C111 109.7(2) . .
O8 C109 C110 109.8(2) . .
C111 C109 C110 111.1(2) . .
O8 C109 H109 108.7 . .
C111 C109 H109 108.7 . .
C110 C109 H109 108.7 . .
C109 C110 H11D 109.5 . .
C109 C110 H11E 109.5 . .
H11D C110 H11E 109.5 . .
C109 C110 H11F 109.5 . .
H11D C110 H11F 109.5 . .
H11E C110 H11F 109.5 . .
C109 C111 H11G 109.5 . .
C109 C111 H11H 109.5 . .
H11G C111 H11H 109.5 . .
C109 C111 H11I 109.5 . .
H11G C111 H11I 109.5 . .
H11H C111 H11I 109.5 . .
O12 C112 C114 109.6(2) . .
O12 C112 C113 109.6(2) . .
C114 C112 C113 112.4(2) . .
O12 C112 H112 108.4 . .
C114 C112 H112 108.4 . .
C113 C112 H112 108.4 . .
C112 C113 H11J 109.5 . .
C112 C113 H11K 109.5 . .
H11J C113 H11K 109.5 . .
C112 C113 H11L 109.5 . .
H11J C113 H11L 109.5 . .
H11K C113 H11L 109.5 . .
C112 C114 H11N 109.5 . .
C112 C114 H11M 109.5 . .
H11N C114 H11M 109.5 . .
C112 C114 H11P 109.5 . .
H11N C114 H11P 109.5 . .
H11M C114 H11P 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O4 1.9263(17) .
Zr1 O2 2.0429(17) .
Zr1 O1 2.0498(18) .
Zr1 O3 2.1289(19) 5_666
Zr1 O3 2.146(2) .
Zr1 C1 2.400(3) .
Zr1 Zr1 3.5346(5) 5_666
O1 C7 1.346(3) .
N1 C1 1.359(3) .
N1 C16 1.398(3) .
N1 C2 1.431(3) .
C1 N2 1.360(3) .
C1T C6T 1.368(5) .
C1T C2T 1.398(5) .
C1T C7T 1.487(5) .
Zr2 O8 1.9257(17) .
Zr2 O6 2.0413(17) .
Zr2 O5 2.0531(17) .
Zr2 O7 2.1284(18) .
Zr2 O11 2.1340(19) .
Zr2 C36 2.415(3) .
Zr2 Zr3 3.5343(4) .
O2 C23 1.345(3) .
N2 C21 1.396(3) .
N2 C22 1.433(3) .
C2 C7 1.394(4) .
C2 C3 1.395(4) .
C2T C3T 1.372(5) .
C2T H2T 0.9500 .
Zr3 O12 1.9231(17) .
Zr3 O9 2.0517(17) .
Zr3 O10 2.0524(17) .
Zr3 O11 2.1335(19) .
Zr3 O7 2.1399(18) .
Zr3 C71 2.402(3) .
O3 H3O 0.65(4) .
N3 C36 1.355(3) .
N3 C51 1.403(3) .
N3 C37 1.437(3) .
C3 C4 1.380(4) .
C3 H3 0.9500 .
C3T C4T 1.363(6) .
C3T H3T 0.9500 .
O4 C106 1.410(3) .
N4 C36 1.361(3) .
N4 C56 1.406(3) .
N4 C57 1.435(3) .
C4 C5 1.398(4) .
C4 C8 1.540(4) .
C4T C5T 1.384(6) .
C4T H4T 0.9500 .
O5 C42 1.337(3) .
N5 C71 1.350(3) .
N5 C86 1.402(3) .
N5 C72 1.430(3) .
C5 C6 1.391(4) .
C5 H5 0.9500 .
C5T C6T 1.389(5) .
C5T H5T 0.9500 .
O6 C58 1.346(3) .
N6 C71 1.359(3) .
N6 C91 1.395(3) .
N6 C92 1.432(3) .
C6 C7 1.425(4) .
C6 C12 1.534(4) .
C6T H6T 0.9500 .
O7 H7O 0.76(4) .
C7T H7TA 0.9800 .
C7T H7TB 0.9800 .
C7T H7TC 0.9800 .
O8 C109 1.413(3) .
C8 C10 1.527(4) .
C8 C11 1.531(4) .
C8 C9 1.531(4) .
C8T C13T 1.348(7) .
C8T C9T 1.449(7) .
C8T C14T 1.502(7) .
O9 C73 1.345(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C9T C10T 1.402(6) .
C9T H9T 0.9500 .
O10 C93 1.346(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C10T C11T 1.410(7) .
C10T H10T 0.9500 .
O11 H11O 0.70(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C11T C12T 1.353(6) .
C11T H11T 0.9500 .
O12 C112 1.412(3) .
C12 C15 1.530(4) .
C12 C13 1.536(4) .
C12 C14 1.542(4) .
C12T C13T 1.425(7) .
C12T H12T 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C13T H13T 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C14T H14D 0.9800 .
C14T H14E 0.9800 .
C14T H14F 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C15T C16T 1.383(4) .
C15T C20T 1.394(4) .
C15T C21T 1.505(5) .
C16 C21 1.391(4) .
C16 C17 1.393(4) .
C16T C17T 1.383(5) .
C16T H16T 0.9500 .
C17 C18 1.378(4) .
C17 H17 0.9500 .
C17T C18T 1.375(5) .
C17T H17T 0.9500 .
C18 C19 1.408(4) .
C18 H18 0.9500 .
C18T C19T 1.380(4) .
C18T H18T 0.9500 .
C19 C20 1.378(4) .
C19 H19 0.9500 .
C19T C20T 1.376(4) .
C19T H19T 0.9500 .
C20 C21 1.395(4) .
C20 H20 0.9500 .
C20T H20T 0.9500 .
C21T H21A 0.9800 .
C21T H21B 0.9800 .
C21T H21C 0.9800 .
C22 C27 1.384(4) .
C22 C23 1.407(4) .
C23 C24 1.415(4) .
C24 C25 1.400(4) .
C24 C28 1.532(4) .
C25 C26 1.390(4) .
C25 H25 0.9500 .
C26 C27 1.393(4) .
C26 C32 1.535(4) .
C27 H27 0.9500 .
C28 C31 1.535(4) .
C28 C29 1.537(4) .
C28 C30 1.542(4) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C34 1.531(4) .
C32 C33 1.532(4) .
C32 C35 1.532(4) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C37 C38 1.384(4) .
C37 C42 1.409(4) .
C38 C39 1.393(4) .
C38 H38 0.9500 .
C39 C40 1.393(4) .
C39 C43 1.539(4) .
C40 C41 1.393(4) .
C40 H40 0.9500 .
C41 C42 1.422(4) .
C41 C47 1.539(4) .
C43 C46 1.531(4) .
C43 C45 1.533(4) .
C43 C44 1.538(4) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C50 1.530(4) .
C47 C49 1.533(4) .
C47 C48 1.536(4) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.389(4) .
C51 C56 1.393(4) .
C52 C53 1.380(4) .
C52 H52 0.9500 .
C53 C54 1.395(4) .
C53 H53 0.9500 .
C54 C55 1.384(4) .
C54 H54 0.9500 .
C55 C56 1.392(4) .
C55 H55 0.9500 .
C57 C62 1.385(4) .
C57 C58 1.409(4) .
C58 C59 1.413(4) .
C59 C60 1.395(4) .
C59 C63 1.540(4) .
C60 C61 1.389(4) .
C60 H60 0.9500 .
C61 C62 1.392(4) .
C61 C67 1.540(4) .
C62 H62 0.9500 .
C63 C66 1.530(4) .
C63 C65 1.535(4) .
C63 C64 1.541(4) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 C69 1.531(4) .
C67 C70 1.536(4) .
C67 C68 1.537(4) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C72 C77 1.385(4) .
C72 C73 1.402(4) .
C73 C74 1.419(4) .
C74 C75 1.394(4) .
C74 C78 1.538(4) .
C75 C76 1.397(4) .
C75 H75 0.9500 .
C76 C77 1.384(4) .
C76 C82 1.535(4) .
C77 H77 0.9500 .
C78 C79 1.526(4) .
C78 C81 1.536(4) .
C78 C80 1.537(4) .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9800 .
C81 H81B 0.9800 .
C81 H81C 0.9800 .
C82 C85 1.525(4) .
C82 C84 1.530(4) .
C82 C83 1.531(4) .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
C84 H84A 0.9800 .
C84 H84B 0.9800 .
C84 H84C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C86 C91 1.391(4) .
C86 C87 1.393(4) .
C87 C88 1.376(4) .
C87 H87 0.9500 .
C88 C89 1.396(4) .
C88 H88 0.9500 .
C89 C90 1.379(4) .
C89 H89 0.9500 .
C90 C91 1.396(4) .
C90 H90 0.9500 .
C92 C97 1.379(4) .
C92 C93 1.410(4) .
C93 C94 1.413(4) .
C94 C95 1.396(4) .
C94 C98 1.535(4) .
C95 C96 1.396(4) .
C95 H95 0.9500 .
C96 C97 1.389(4) .
C96 C102 1.539(4) .
C97 H97 0.9500 .
C98 C100 1.529(4) .
C98 C99 1.540(4) .
C98 C101 1.543(4) .
C99 H99A 0.9800 .
C99 H99B 0.9800 .
C99 H99C 0.9800 .
C100 H10D 0.9800 .
C100 H10E 0.9800 .
C100 H10F 0.9800 .
C101 H10G 0.9800 .
C101 H10H 0.9800 .
C101 H10I 0.9800 .
C102 C14A 1.472(10) .
C102 C103 1.509(5) .
C102 C105 1.517(5) .
C102 C13A 1.520(10) .
C102 C104 1.554(5) .
C102 C15A 1.588(10) .
C103 H10J 0.9800 .
C103 H10K 0.9800 .
C103 H10L 0.9800 .
C104 H10M 0.9800 .
C104 H10N 0.9800 .
C104 H10O 0.9800 .
C105 H10P 0.9800 .
C105 H10Q 0.9800 .
C105 H10R 0.9800 .
C13A H13D 0.9800 .
C13A H13E 0.9800 .
C13A H13F 0.9800 .
C14A H14G 0.9800 .
C14A H14H 0.9800 .
C14A H14I 0.9800 .
C15A H15D 0.9800 .
C15A H15E 0.9800 .
C15A H15F 0.9800 .
C106 C108 1.513(4) .
C106 C107 1.513(4) .
C106 H106 1.0000 .
C107 H10S 0.9800 .
C107 H10U 0.9800 .
C107 H10V 0.9800 .
C108 H10W 0.9800 .
C108 H10X 0.9800 .
C108 H10Y 0.9800 .
C109 C111 1.512(4) .
C109 C110 1.515(4) .
C109 H109 1.0000 .
C110 H11D 0.9800 .
C110 H11E 0.9800 .
C110 H11F 0.9800 .
C111 H11G 0.9800 .
C111 H11H 0.9800 .
C111 H11I 0.9800 .
C112 C114 1.508(4) .
C112 C113 1.515(4) .
C112 H112 1.0000 .
C113 H11J 0.9800 .
C113 H11K 0.9800 .
C113 H11L 0.9800 .
C114 H11N 0.9800 .
C114 H11M 0.9800 .
C114 H11P 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
C16 N1 C1 N2 -1.4(3)
C2 N1 C1 N2 -178.0(2)
C16 N1 C1 Zr1 153.98(19)
C2 N1 C1 Zr1 -22.6(3)
N1 C1 N2 C21 1.1(3)
Zr1 C1 N2 C21 -154.06(18)
N1 C1 N2 C22 174.9(2)
Zr1 C1 N2 C22 19.8(3)
C1 N1 C2 C7 39.6(4)
C16 N1 C2 C7 -136.5(3)
C1 N1 C2 C3 -140.8(3)
C16 N1 C2 C3 43.2(4)
C6T C1T C2T C3T -0.2(5)
C7T C1T C2T C3T 179.3(3)
C7 C2 C3 C4 2.5(4)
N1 C2 C3 C4 -177.2(2)
C1T C2T C3T C4T 0.9(5)
C2 C3 C4 C5 0.0(4)
C2 C3 C4 C8 178.9(2)
C2T C3T C4T C5T -0.6(6)
C3 C4 C5 C6 -1.9(4)
C8 C4 C5 C6 179.3(2)
C3T C4T C5T C6T -0.4(6)
C4 C5 C6 C7 1.2(4)
C4 C5 C6 C12 -178.6(2)
C2T C1T C6T C5T -0.8(5)
C7T C1T C6T C5T 179.7(3)
C4T C5T C6T C1T 1.1(6)
Zr1 O1 C7 C2 -54.4(3)
Zr1 O1 C7 C6 124.2(2)
C3 C2 C7 O1 175.5(2)
N1 C2 C7 O1 -4.9(4)
C3 C2 C7 C6 -3.1(4)
N1 C2 C7 C6 176.5(2)
C5 C6 C7 O1 -177.3(2)
C12 C6 C7 O1 2.5(4)
C5 C6 C7 C2 1.3(4)
C12 C6 C7 C2 -178.9(2)
C3 C4 C8 C10 -107.2(3)
C5 C4 C8 C10 71.6(3)
C3 C4 C8 C11 131.8(3)
C5 C4 C8 C11 -49.4(3)
C3 C4 C8 C9 12.1(4)
C5 C4 C8 C9 -169.1(2)
C13T C8T C9T C10T 0.1(6)
C14T C8T C9T C10T 177.6(4)
C8T C9T C10T C11T 0.8(6)
C9T C10T C11T C12T -1.3(7)
C5 C6 C12 C15 -121.7(3)
C7 C6 C12 C15 58.5(3)
C5 C6 C12 C13 -1.6(4)
C7 C6 C12 C13 178.6(3)
C5 C6 C12 C14 117.7(3)
C7 C6 C12 C14 -62.1(3)
C10T C11T C12T C13T 0.9(6)
C9T C8T C13T C12T -0.5(7)
C14T C8T C13T C12T -177.8(4)
C11T C12T C13T C8T 0.0(7)
C1 N1 C16 C21 1.2(3)
C2 N1 C16 C21 177.6(2)
C1 N1 C16 C17 -173.2(3)
C2 N1 C16 C17 3.2(5)
C20T C15T C16T C17T -0.6(4)
C21T C15T C16T C17T 178.4(3)
C21 C16 C17 C18 1.9(5)
N1 C16 C17 C18 175.6(3)
C15T C16T C17T C18T -0.3(5)
C16 C17 C18 C19 -0.1(5)
C16T C17T C18T C19T 0.7(5)
C17 C18 C19 C20 -1.9(5)
C17T C18T C19T C20T -0.2(5)
C18 C19 C20 C21 2.1(4)
C18T C19T C20T C15T -0.6(5)
C16T C15T C20T C19T 1.0(4)
C21T C15T C20T C19T -178.0(3)
C17 C16 C21 C20 -1.7(4)
N1 C16 C21 C20 -176.9(2)
C17 C16 C21 N2 174.6(3)
N1 C16 C21 N2 -0.5(3)
C19 C20 C21 C16 -0.3(4)
C19 C20 C21 N2 -175.6(3)
C1 N2 C21 C16 -0.3(3)
C22 N2 C21 C16 -174.0(2)
C1 N2 C21 C20 175.4(3)
C22 N2 C21 C20 1.8(5)
C1 N2 C22 C27 143.6(3)
C21 N2 C22 C27 -43.5(4)
C1 N2 C22 C23 -37.7(4)
C21 N2 C22 C23 135.3(3)
Zr1 O2 C23 C22 53.9(3)
Zr1 O2 C23 C24 -125.5(2)
C27 C22 C23 O2 -176.1(2)
N2 C22 C23 O2 5.2(4)
C27 C22 C23 C24 3.3(4)
N2 C22 C23 C24 -175.4(2)
O2 C23 C24 C25 178.1(2)
C22 C23 C24 C25 -1.3(4)
O2 C23 C24 C28 -2.4(4)
C22 C23 C24 C28 178.1(2)
C23 C24 C25 C26 -0.4(4)
C28 C24 C25 C26 -179.9(2)
C24 C25 C26 C27 0.3(4)
C24 C25 C26 C32 179.2(2)
C23 C22 C27 C26 -3.5(4)
N2 C22 C27 C26 175.2(2)
C25 C26 C27 C22 1.7(4)
C32 C26 C27 C22 -177.3(2)
C25 C24 C28 C31 3.5(4)
C23 C24 C28 C31 -175.9(2)
C25 C24 C28 C29 122.9(3)
C23 C24 C28 C29 -56.5(3)
C25 C24 C28 C30 -115.6(3)
C23 C24 C28 C30 65.0(3)
C25 C26 C32 C34 -125.6(3)
C27 C26 C32 C34 53.3(3)
C25 C26 C32 C33 -5.9(4)
C27 C26 C32 C33 173.0(2)
C25 C26 C32 C35 114.8(3)
C27 C26 C32 C35 -66.3(3)
C51 N3 C36 N4 0.8(3)
C37 N3 C36 N4 175.6(2)
C51 N3 C36 Zr2 -153.34(17)
C37 N3 C36 Zr2 21.5(3)
C56 N4 C36 N3 -1.3(3)
C57 N4 C36 N3 -175.3(2)
C56 N4 C36 Zr2 152.88(17)
C57 N4 C36 Zr2 -21.1(3)
C36 N3 C37 C38 143.2(2)
C51 N3 C37 C38 -42.7(3)
C36 N3 C37 C42 -38.1(3)
C51 N3 C37 C42 135.9(2)
C42 C37 C38 C39 -2.3(4)
N3 C37 C38 C39 176.2(2)
C37 C38 C39 C40 1.7(4)
C37 C38 C39 C43 -177.8(2)
C38 C39 C40 C41 -0.2(4)
C43 C39 C40 C41 179.3(2)
C39 C40 C41 C42 -0.8(4)
C39 C40 C41 C47 -179.9(2)
Zr2 O5 C42 C37 57.0(3)
Zr2 O5 C42 C41 -122.5(2)
C38 C37 C42 O5 -178.3(2)
N3 C37 C42 O5 3.1(3)
C38 C37 C42 C41 1.2(4)
N3 C37 C42 C41 -177.3(2)
C40 C41 C42 O5 179.8(2)
C47 C41 C42 O5 -1.1(4)
C40 C41 C42 C37 0.3(4)
C47 C41 C42 C37 179.4(2)
C40 C39 C43 C46 116.0(3)
C38 C39 C43 C46 -64.5(3)
C40 C39 C43 C45 -4.8(4)
C38 C39 C43 C45 174.7(2)
C40 C39 C43 C44 -124.7(3)
C38 C39 C43 C44 54.8(3)
C40 C41 C47 C50 -1.7(4)
C42 C41 C47 C50 179.2(2)
C40 C41 C47 C49 118.6(3)
C42 C41 C47 C49 -60.5(3)
C40 C41 C47 C48 -120.7(3)
C42 C41 C47 C48 60.2(3)
C36 N3 C51 C52 174.6(3)
C37 N3 C51 C52 0.0(4)
C36 N3 C51 C56 0.1(3)
C37 N3 C51 C56 -174.6(2)
C56 C51 C52 C53 -0.6(4)
N3 C51 C52 C53 -174.5(3)
C51 C52 C53 C54 1.4(4)
C52 C53 C54 C55 -0.8(4)
C53 C54 C55 C56 -0.6(4)
C54 C55 C56 C51 1.5(4)
C54 C55 C56 N4 175.4(3)
C52 C51 C56 C55 -0.9(4)
N3 C51 C56 C55 174.5(2)
C52 C51 C56 N4 -176.2(2)
N3 C51 C56 N4 -0.9(3)
C36 N4 C56 C55 -173.2(3)
C57 N4 C56 C55 0.7(4)
C36 N4 C56 C51 1.4(3)
C57 N4 C56 C51 175.3(2)
C36 N4 C57 C62 -144.4(2)
C56 N4 C57 C62 42.4(4)
C36 N4 C57 C58 37.4(3)
C56 N4 C57 C58 -135.7(2)
Zr2 O6 C58 C57 -53.7(3)
Zr2 O6 C58 C59 125.4(2)
C62 C57 C58 O6 177.6(2)
N4 C57 C58 O6 -4.4(3)
C62 C57 C58 C59 -1.6(4)
N4 C57 C58 C59 176.5(2)
O6 C58 C59 C60 -179.8(2)
C57 C58 C59 C60 -0.7(3)
O6 C58 C59 C63 0.8(4)
C57 C58 C59 C63 180.0(2)
C58 C59 C60 C61 1.7(4)
C63 C59 C60 C61 -178.9(2)
C59 C60 C61 C62 -0.5(4)
C59 C60 C61 C67 -180.0(2)
C58 C57 C62 C61 2.8(4)
N4 C57 C62 C61 -175.2(2)
C60 C61 C62 C57 -1.7(4)
C67 C61 C62 C57 177.7(2)
C60 C59 C63 C66 -0.9(3)
C58 C59 C63 C66 178.4(2)
C60 C59 C63 C65 -120.6(3)
C58 C59 C63 C65 58.8(3)
C60 C59 C63 C64 118.4(3)
C58 C59 C63 C64 -62.2(3)
C60 C61 C67 C69 123.7(3)
C62 C61 C67 C69 -55.7(3)
C60 C61 C67 C70 -116.4(3)
C62 C61 C67 C70 64.2(3)
C60 C61 C67 C68 3.8(4)
C62 C61 C67 C68 -175.6(2)
C86 N5 C71 N6 -1.7(3)
C72 N5 C71 N6 -178.5(2)
C86 N5 C71 Zr3 152.11(17)
C72 N5 C71 Zr3 -24.7(3)
C91 N6 C71 N5 1.6(3)
C92 N6 C71 N5 -179.5(2)
C91 N6 C71 Zr3 -151.92(18)
C92 N6 C71 Zr3 26.9(3)
C71 N5 C72 C77 -138.8(3)
C86 N5 C72 C77 44.8(4)
C71 N5 C72 C73 40.9(3)
C86 N5 C72 C73 -135.4(3)
Zr3 O9 C73 C72 -55.5(3)
Zr3 O9 C73 C74 124.1(2)
C77 C72 C73 O9 175.9(2)
N5 C72 C73 O9 -3.9(3)
C77 C72 C73 C74 -3.7(4)
N5 C72 C73 C74 176.5(2)
O9 C73 C74 C75 -178.0(2)
C72 C73 C74 C75 1.6(3)
O9 C73 C74 C78 3.0(4)
C72 C73 C74 C78 -177.4(2)
C73 C74 C75 C76 1.5(4)
C78 C74 C75 C76 -179.6(2)
C74 C75 C76 C77 -2.4(4)
C74 C75 C76 C82 -179.3(2)
C75 C76 C77 C72 0.3(4)
C82 C76 C77 C72 177.1(2)
C73 C72 C77 C76 2.8(4)
N5 C72 C77 C76 -177.5(2)
C75 C74 C78 C79 0.0(3)
C73 C74 C78 C79 178.9(2)
C75 C74 C78 C81 -119.1(3)
C73 C74 C78 C81 59.8(3)
C75 C74 C78 C80 119.8(3)
C73 C74 C78 C80 -61.3(3)
C77 C76 C82 C85 139.0(3)
C75 C76 C82 C85 -44.3(3)
C77 C76 C82 C84 -100.8(3)
C75 C76 C82 C84 75.9(3)
C77 C76 C82 C83 18.3(4)
C75 C76 C82 C83 -165.0(3)
C71 N5 C86 C91 1.2(3)
C72 N5 C86 C91 177.9(2)
C71 N5 C86 C87 -175.0(3)
C72 N5 C86 C87 1.7(4)
C91 C86 C87 C88 0.7(4)
N5 C86 C87 C88 176.4(3)
C86 C87 C88 C89 -1.5(4)
C87 C88 C89 C90 1.1(4)
C88 C89 C90 C91 0.2(4)
C87 C86 C91 N6 176.5(2)
N5 C86 C91 N6 -0.2(3)
C87 C86 C91 C90 0.5(4)
N5 C86 C91 C90 -176.2(2)
C71 N6 C91 C86 -0.9(3)
C92 N6 C91 C86 -179.7(2)
C71 N6 C91 C90 174.4(3)
C92 N6 C91 C90 -4.4(5)
C89 C90 C91 C86 -0.9(4)
C89 C90 C91 N6 -175.7(3)
C71 N6 C92 C97 136.9(3)
C91 N6 C92 C97 -44.4(4)
C71 N6 C92 C93 -41.5(3)
C91 N6 C92 C93 137.2(3)
Zr3 O10 C93 C92 58.4(3)
Zr3 O10 C93 C94 -120.7(2)
C97 C92 C93 O10 -175.6(2)
N6 C92 C93 O10 2.8(3)
C97 C92 C93 C94 3.6(4)
N6 C92 C93 C94 -178.0(2)
O10 C93 C94 C95 176.4(2)
C92 C93 C94 C95 -2.8(4)
O10 C93 C94 C98 -4.9(4)
C92 C93 C94 C98 176.0(2)
C93 C94 C95 C96 0.1(4)
C98 C94 C95 C96 -178.7(2)
C94 C95 C96 C97 1.9(4)
C94 C95 C96 C102 -177.6(2)
C93 C92 C97 C96 -1.6(4)
N6 C92 C97 C96 -180.0(2)
C95 C96 C97 C92 -1.1(4)
C102 C96 C97 C92 178.4(2)
C95 C94 C98 C100 0.4(3)
C93 C94 C98 C100 -178.3(2)
C95 C94 C98 C99 -119.5(3)
C93 C94 C98 C99 61.8(3)
C95 C94 C98 C101 120.2(3)
C93 C94 C98 C101 -58.6(3)
C97 C96 C102 C14A 119.7(6)
C95 C96 C102 C14A -60.8(7)
C97 C96 C102 C103 -62.5(3)
C95 C96 C102 C103 117.0(3)
C97 C96 C102 C105 59.2(4)
C95 C96 C102 C105 -121.3(3)
C97 C96 C102 C13A -114.4(6)
C95 C96 C102 C13A 65.1(6)
C97 C96 C102 C104 177.7(3)
C95 C96 C102 C104 -2.8(4)
C97 C96 C102 C15A 0.1(6)
C95 C96 C102 C15A 179.7(6)
Zr1 O4 C106 C107 55.8(11)
Zr2 O8 C109 C111 -155.2(7)
Zr2 O8 C109 C110 -32.8(9)
Zr3 O12 C112 C114 146.8(5)
Zr3 O12 C112 C113 -89.4(6)
