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#$Date: 2024-02-04 13:43:05 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289460 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714569.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_7714569
loop_
_publ_author_name
'Li, Yufang'
'Liu, Qian'
'Bao, Junhui'
'Yiu, Shek-Man'
'Chan, Michael C. W.'
_publ_section_title
;
 Coplanar binuclear group 4 post-metallocene complexes supported by
 chelating μ-(σ₂-aryl) ligands: characterisation
 and olefin polymerisation catalysis.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              346
_journal_page_last               353
_journal_paper_doi               10.1039/d3dt03641c
_journal_volume                  53
_journal_year                    2023
_chemical_formula_sum            'C82 H96 N2 O4.5 Zr2'
_chemical_formula_weight         1364.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-11-24 deposited with the CCDC.	2023-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.1040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.3473(4)
_cell_length_b                   10.0880(2)
_cell_length_c                   37.1203(9)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.73
_cell_measurement_theta_min      3.27
_cell_volume                     7243.6(3)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics
'Bruker Apex3, Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
'Bruker Apex3, Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement
'SHELXL-2016/6 (Sheldrick, 2016), olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            79722
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.748
_diffrn_reflns_theta_min         3.268
_diffrn_source                   'micro focus'
_exptl_absorpt_coefficient_mu    2.747
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             2872
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         14829
_refine_ls_number_restraints     456
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0453
_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)+(0.0716P)²+3.5449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12578
_reflns_number_total             14829
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03641c2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
'Adding full bibliography for 7714567--7714572.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C82 H96 N2 O4.50 Zr2'
_cod_database_code               7714569
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.28092(2) 0.39390(2) 0.60152(2) 0.04102(8) Uani 1 1 d . . . . .
Zr2 Zr 0.60500(2) 0.43961(2) 0.64594(2) 0.03764(7) Uani 1 1 d . . . . .
O1 O 0.18255(9) 0.36778(19) 0.58750(5) 0.0411(4) Uani 1 1 d . . . . .
O2 O 0.70411(9) 0.43747(19) 0.65967(5) 0.0400(4) Uani 1 1 d . . . . .
O3 O 0.30087(14) 0.2622(3) 0.54937(6) 0.0680(6) Uani 1 1 d . . . . .
O4 O 0.63079(11) 0.2871(2) 0.60046(5) 0.0526(5) Uani 1 1 d . . . . .
N1 N 0.25967(10) 0.1684(2) 0.62122(6) 0.0374(4) Uani 1 1 d . . . . .
N2 N 0.61913(10) 0.2301(2) 0.67839(5) 0.0349(4) Uani 1 1 d . . . . .
C1 C 0.12563(12) 0.2983(3) 0.59487(7) 0.0390(5) Uani 1 1 d . . . . .
C2 C 0.05982(13) 0.3561(3) 0.58821(7) 0.0420(5) Uani 1 1 d . . . . .
C3 C 0.00232(13) 0.2831(3) 0.59799(8) 0.0475(6) Uani 1 1 d . . . . .
H3 H -0.042106 0.320399 0.593492 0.057 Uiso 1 1 calc R U . . .
C4 C 0.00604(14) 0.1581(3) 0.61405(8) 0.0478(6) Uani 1 1 d . . . . .
C5 C 0.07120(14) 0.1053(3) 0.61979(8) 0.0440(6) Uani 1 1 d . . . . .
H5 H 0.075168 0.020857 0.630963 0.053 Uiso 1 1 calc R U . . .
C6 C 0.13167(13) 0.1710(3) 0.60983(7) 0.0409(5) Uani 1 1 d . . . . .
C7 C 0.19908(13) 0.1014(3) 0.61606(7) 0.0409(5) Uani 1 1 d . . . . .
C8 C 0.19844(15) -0.0370(3) 0.61723(9) 0.0509(7) Uani 1 1 d . . . . .
H8 H 0.157098 -0.083708 0.611342 0.061 Uiso 1 1 calc R U . . .
C9 C 0.25738(16) -0.1064(3) 0.62687(10) 0.0567(8) Uani 1 1 d . . . . .
H9 H 0.256667 -0.200455 0.628036 0.068 Uiso 1 1 calc R U . . .
C10 C 0.31718(15) -0.0378(3) 0.63477(9) 0.0507(7) Uani 1 1 d . . . . .
H10 H 0.357726 -0.083640 0.642473 0.061 Uiso 1 1 calc R U . . .
C11 C 0.31766(13) 0.0992(3) 0.63137(7) 0.0403(5) Uani 1 1 d . . . . .
C12 C 0.38181(12) 0.1782(3) 0.63649(7) 0.0403(5) Uani 1 1 d . . . . .
C13 C 0.38130(13) 0.3082(3) 0.62327(8) 0.0440(6) Uani 1 1 d . . . . .
C14 C 0.44349(13) 0.3798(3) 0.62679(8) 0.0474(6) Uani 1 1 d . . . . .
H14 H 0.444672 0.467688 0.617636 0.057 Uiso 1 1 calc R U . . .
C15 C 0.50400(13) 0.3284(3) 0.64311(7) 0.0420(5) Uani 1 1 d . . . . .
C16 C 0.50103(12) 0.1985(3) 0.65681(7) 0.0385(5) Uani 1 1 d . . . . .
C17 C 0.44060(13) 0.1241(3) 0.65383(7) 0.0398(5) Uani 1 1 d . . . . .
H17 H 0.439063 0.036998 0.663496 0.048 Uiso 1 1 calc R U . . .
C18 C 0.56462(12) 0.1450(3) 0.67453(7) 0.0376(5) Uani 1 1 d . . . . .
C19 C 0.56891(15) 0.0138(3) 0.68600(8) 0.0496(6) Uani 1 1 d . . . . .
H19 H 0.530309 -0.043766 0.683171 0.059 Uiso 1 1 calc R U . . .
C20 C 0.62977(17) -0.0319(3) 0.70150(10) 0.0580(8) Uani 1 1 d . . . . .
H20 H 0.633726 -0.121398 0.709215 0.070 Uiso 1 1 calc R U . . .
C21 C 0.68435(15) 0.0534(3) 0.70561(9) 0.0498(7) Uani 1 1 d . . . . .
H21 H 0.726763 0.022117 0.715757 0.060 Uiso 1 1 calc R U . . .
C22 C 0.67841(12) 0.1856(3) 0.69508(6) 0.0374(5) Uani 1 1 d . . . . .
C23 C 0.73889(12) 0.2746(3) 0.70239(6) 0.0371(5) Uani 1 1 d . . . . .
C24 C 0.78662(13) 0.2388(3) 0.72963(7) 0.0407(5) Uani 1 1 d . . . . .
H24 H 0.777322 0.162986 0.743922 0.049 Uiso 1 1 calc R U . . .
C25 C 0.84669(14) 0.3096(3) 0.73649(7) 0.0439(6) Uani 1 1 d . . . . .
C26 C 0.85880(15) 0.4200(3) 0.71517(8) 0.0513(7) Uani 1 1 d . . . . .
H26 H 0.900400 0.468259 0.719204 0.062 Uiso 1 1 calc R U . . .
C27 C 0.81329(14) 0.4638(3) 0.68820(8) 0.0473(6) Uani 1 1 d . . . . .
C28 C 0.75170(13) 0.3909(3) 0.68296(7) 0.0392(5) Uani 1 1 d . . . . .
C29 C 0.05279(13) 0.4930(3) 0.57020(7) 0.0464(6) Uani 1 1 d . . . . .
C30 C -0.02338(16) 0.5320(4) 0.56452(10) 0.0613(9) Uani 1 1 d . . . . .
H30A H -0.047229 0.463383 0.550321 0.092 Uiso 1 1 calc R U . . .
H30B H -0.026127 0.616718 0.551649 0.092 Uiso 1 1 calc R U . . .
H30C H -0.045381 0.540804 0.587957 0.092 Uiso 1 1 calc R U . . .
C31 C 0.08639(17) 0.6007(3) 0.59356(10) 0.0574(7) Uani 1 1 d . . . . .
H31A H 0.065259 0.601039 0.617341 0.086 Uiso 1 1 calc R U . . .
H31B H 0.079448 0.687264 0.582059 0.086 Uiso 1 1 calc R U . . .
H31C H 0.136020 0.582950 0.596262 0.086 Uiso 1 1 calc R U . . .
C32 C 0.08584(16) 0.4901(4) 0.53291(8) 0.0571(8) Uani 1 1 d . . . . .
H32A H 0.135586 0.473663 0.535695 0.086 Uiso 1 1 calc R U . . .
H32B H 0.078317 0.575441 0.520874 0.086 Uiso 1 1 calc R U . . .
H32C H 0.064710 0.419203 0.518385 0.086 Uiso 1 1 calc R U . . .
C33 C -0.05872(15) 0.0811(4) 0.62545(10) 0.0607(9) Uani 1 1 d . . . . .
C34 C -0.0480(8) -0.0633(18) 0.6147(6) 0.105(5) Uani 0.5 1 d . U P A 1
H34A H -0.035376 -0.067814 0.589325 0.158 Uiso 0.5 1 calc R U P A 1
H34B H -0.090843 -0.112951 0.618310 0.158 Uiso 0.5 1 calc R U P A 1
H34C H -0.010852 -0.101821 0.629695 0.158 Uiso 0.5 1 calc R U P A 1
C35 C -0.0639(10) 0.097(2) 0.6631(5) 0.112(5) Uani 0.5 1 d . U P A 1
H35A H -0.019518 0.075637 0.674814 0.168 Uiso 0.5 1 calc R U P A 1
H35B H -0.099840 0.038223 0.672185 0.168 Uiso 0.5 1 calc R U P A 1
H35C H -0.076067 0.189481 0.668495 0.168 Uiso 0.5 1 calc R U P A 1
C36 C -0.1219(6) 0.1269(14) 0.6038(4) 0.093(4) Uani 0.5 1 d . U P A 1
H36A H -0.130762 0.220565 0.608936 0.139 Uiso 0.5 1 calc R U P A 1
H36B H -0.162058 0.073887 0.610547 0.139 Uiso 0.5 1 calc R U P A 1
H36C H -0.113438 0.115669 0.578053 0.139 Uiso 0.5 1 calc R U P A 1
C34A C -0.0682(9) -0.046(2) 0.6035(4) 0.107(6) Uani 0.5 1 d . U P A 2
H34D H -0.081651 -0.023294 0.578661 0.160 Uiso 0.5 1 calc R U P A 2
H34E H -0.104472 -0.100309 0.614198 0.160 Uiso 0.5 1 calc R U P A 2
H34F H -0.024738 -0.095676 0.603567 0.160 Uiso 0.5 1 calc R U P A 2
C35A C -0.0545(10) 0.0339(18) 0.6648(5) 0.098(5) Uani 0.5 1 d . U P A 2
H35D H -0.020469 -0.037766 0.667048 0.147 Uiso 0.5 1 calc R U P A 2
H35E H -0.099880 0.001302 0.672035 0.147 Uiso 0.5 1 calc R U P A 2
H35F H -0.040446 0.107929 0.680358 0.147 Uiso 0.5 1 calc R U P A 2
C36A C -0.1252(6) 0.1668(17) 0.6254(4) 0.104(4) Uani 0.5 1 d . U P A 2
H36D H -0.118334 0.242867 0.641533 0.155 Uiso 0.5 1 calc R U P A 2
H36E H -0.164012 0.113292 0.633861 0.155 Uiso 0.5 1 calc R U P A 2
H36F H -0.135425 0.198373 0.600950 0.155 Uiso 0.5 1 calc R U P A 2
C37 C 0.89618(15) 0.2691(3) 0.76753(8) 0.0528(7) Uani 1 1 d . . . . .
C38 C 0.8623(3) 0.3066(7) 0.80284(11) 0.109(2) Uani 1 1 d . . . . .
H38A H 0.854663 0.402634 0.803474 0.164 Uiso 1 1 calc R U . . .
H38B H 0.892494 0.280644 0.823113 0.164 Uiso 1 1 calc R U . . .
H38C H 0.817820 0.260705 0.804614 0.164 Uiso 1 1 calc R U . . .
C39 C 0.9081(2) 0.1221(4) 0.76793(12) 0.0754(11) Uani 1 1 d . . . . .
H39A H 0.863964 0.076295 0.771290 0.113 Uiso 1 1 calc R U . . .
H39B H 0.940083 0.099283 0.787746 0.113 Uiso 1 1 calc R U . . .
H39C H 0.927865 0.094576 0.745003 0.113 Uiso 1 1 calc R U . . .
C40 C 0.9655(2) 0.3377(6) 0.76481(17) 0.116(2) Uani 1 1 d . . . . .
H40A H 0.984996 0.320095 0.741104 0.174 Uiso 1 1 calc R U . . .
H40B H 0.997056 0.303846 0.783647 0.174 Uiso 1 1 calc R U . . .
H40C H 0.959453 0.433388 0.767931 0.174 Uiso 1 1 calc R U . . .
C41 C 0.82881(16) 0.5866(4) 0.66530(10) 0.0626(9) Uani 1 1 d . . . . .
C42 C 0.9027(2) 0.6361(6) 0.67266(17) 0.113(2) Uani 1 1 d . . . . .
H42A H 0.907161 0.665407 0.697773 0.169 Uiso 1 1 calc R U . . .
H42B H 0.912525 0.710578 0.656594 0.169 Uiso 1 1 calc R U . . .
H42C H 0.935473 0.564160 0.668327 0.169 Uiso 1 1 calc R U . . .
C43 C 0.82267(18) 0.5527(4) 0.62496(10) 0.0671(10) Uani 1 1 d . . . . .
H43A H 0.851566 0.475464 0.619794 0.101 Uiso 1 1 calc R U . . .
H43B H 0.838142 0.628498 0.610712 0.101 Uiso 1 1 calc R U . . .
H43C H 0.774373 0.532516 0.618674 0.101 Uiso 1 1 calc R U . . .
C44 C 0.7788(2) 0.6998(4) 0.67432(11) 0.0675(9) Uani 1 1 d . . . . .
H44A H 0.731364 0.673092 0.667995 0.101 Uiso 1 1 calc R U . . .
H44B H 0.790963 0.779060 0.660547 0.101 Uiso 1 1 calc R U . . .
H44C H 0.782083 0.719485 0.700145 0.101 Uiso 1 1 calc R U . . .
C45 C 0.33112(18) 0.5495(4) 0.56484(11) 0.0662(9) Uani 1 1 d . . . . .
H45A H 0.346511 0.624859 0.580086 0.079 Uiso 1 1 calc R U . . .
H45B H 0.372956 0.509540 0.554401 0.079 Uiso 1 1 calc R U . . .
C46 C 0.28796(17) 0.6024(4) 0.53510(9) 0.0604(8) Uani 1 1 d . . . . .
C47 C 0.2812(3) 0.5386(5) 0.50204(10) 0.0821(13) Uani 1 1 d . . . . .
H47 H 0.307834 0.461438 0.497585 0.099 Uiso 1 1 calc R U . . .
C48 C 0.2361(3) 0.5859(7) 0.47531(12) 0.1020(17) Uani 1 1 d . . . . .
H48 H 0.231404 0.539171 0.453174 0.122 Uiso 1 1 calc R U . . .
C49 C 0.1988(2) 0.6972(7) 0.48047(15) 0.1008(19) Uani 1 1 d . . . . .
H49 H 0.168457 0.729171 0.462024 0.121 Uiso 1 1 calc R U . . .
C50 C 0.2052(2) 0.7633(5) 0.51228(15) 0.0882(15) Uani 1 1 d . . . . .
H50 H 0.179206 0.841892 0.516021 0.106 Uiso 1 1 calc R U . . .
C51 C 0.2492(2) 0.7168(5) 0.53923(12) 0.0744(10) Uani 1 1 d . . . . .
H51 H 0.253033 0.764731 0.561213 0.089 Uiso 1 1 calc R U . . .
C52 C 0.26241(18) 0.5392(3) 0.64769(9) 0.0556(7) Uani 1 1 d . . . . .
H52A H 0.304304 0.590322 0.654557 0.067 Uiso 1 1 calc R U . . .
H52B H 0.223202 0.599968 0.642715 0.067 Uiso 1 1 calc R U . . .
C53 C 0.24584(17) 0.4361(3) 0.67396(8) 0.0519(7) Uani 1 1 d . . . . .
C54 C 0.17931(19) 0.3835(4) 0.67604(9) 0.0595(8) Uani 1 1 d . . . . .
H54 H 0.142654 0.422089 0.662247 0.071 Uiso 1 1 calc R U . . .
C55 C 0.1661(2) 0.2755(5) 0.69806(10) 0.0766(11) Uani 1 1 d . . . . .
H55 H 0.120492 0.241104 0.699256 0.092 Uiso 1 1 calc R U . . .
C56 C 0.2187(3) 0.2176(5) 0.71821(10) 0.0854(13) Uani 1 1 d . . . . .
H56 H 0.209487 0.142669 0.732872 0.102 Uiso 1 1 calc R U . . .
C57 C 0.2847(3) 0.2694(4) 0.71691(11) 0.0790(11) Uani 1 1 d . . . . .
H57 H 0.320979 0.230847 0.731008 0.095 Uiso 1 1 calc R U . . .
C58 C 0.2980(2) 0.3760(4) 0.69535(10) 0.0640(8) Uani 1 1 d . . . . .
H58 H 0.343650 0.410581 0.694791 0.077 Uiso 1 1 calc R U . . .
C59 C 0.2458(3) 0.2034(6) 0.52742(13) 0.0930(14) Uani 1 1 d . . . . .
H59A H 0.211712 0.271673 0.519861 0.112 Uiso 1 1 calc R U . . .
H59B H 0.221613 0.133624 0.541064 0.112 Uiso 1 1 calc R U . . .
C60 C 0.2802(5) 0.1458(10) 0.4955(2) 0.163(4) Uani 1 1 d . . . . .
H60A H 0.258709 0.059941 0.488837 0.195 Uiso 1 1 calc R U . . .
H60B H 0.276162 0.206670 0.474685 0.195 Uiso 1 1 calc R U . . .
C61 C 0.3524(5) 0.1271(10) 0.50606(19) 0.157(4) Uani 1 1 d . . . . .
H61A H 0.382644 0.149048 0.485692 0.188 Uiso 1 1 calc R U . . .
H61B H 0.360768 0.033743 0.513065 0.188 Uiso 1 1 calc R U . . .
C62 C 0.3676(3) 0.2167(7) 0.53715(14) 0.1056(19) Uani 1 1 d . . . . .
H62A H 0.392583 0.168292 0.556611 0.127 Uiso 1 1 calc R U . . .
H62B H 0.396359 0.292618 0.529550 0.127 Uiso 1 1 calc R U . . .
C63 C 0.61895(19) 0.5856(4) 0.59791(10) 0.0647(9) Uani 0.5 1 d . . P B 1
H63C H 0.655862 0.647910 0.605678 0.078 Uiso 0.5 1 calc R U P B 1
H63D H 0.638439 0.532067 0.578200 0.078 Uiso 0.5 1 calc R U P B 1
C64 C 0.5649(8) 0.6675(14) 0.5811(3) 0.0498(15) Uani 0.5 1 d D U P B 1
C65 C 0.5453(4) 0.6267(10) 0.5465(2) 0.0627(16) Uani 0.5 1 d D U P B 1
H65 H 0.568697 0.554876 0.535614 0.075 Uiso 0.5 1 calc R U P B 1
C66 C 0.4920(5) 0.6898(11) 0.5279(3) 0.0757(18) Uani 0.5 1 d D U P B 1
H66 H 0.479470 0.662072 0.504194 0.091 Uiso 0.5 1 calc R U P B 1
C67 C 0.4563(5) 0.7952(12) 0.5441(2) 0.0775(19) Uani 0.5 1 d D U P B 1
H67 H 0.417464 0.832880 0.531950 0.093 Uiso 0.5 1 calc R U P B 1
C68 C 0.4765(5) 0.8451(12) 0.5774(3) 0.0790(18) Uani 0.5 1 d D U P B 1
H68 H 0.457220 0.923718 0.587022 0.095 Uiso 0.5 1 calc R U P B 1
C69 C 0.5278(4) 0.7711(10) 0.5960(3) 0.0658(16) Uani 0.5 1 d D U P B 1
H69 H 0.537625 0.793746 0.620393 0.079 Uiso 0.5 1 calc R U P B 1
C63A C 0.61895(19) 0.5856(4) 0.59791(10) 0.0647(9) Uani 0.5 1 d . U P B 2
H63A H 0.655909 0.648216 0.605418 0.078 Uiso 0.5 1 calc R U P B 2
H63B H 0.637698 0.532541 0.577908 0.078 Uiso 0.5 1 calc R U P B 2
C64A C 0.5632(8) 0.6660(14) 0.5823(4) 0.0534(15) Uani 0.5 1 d D U P B 2
C65A C 0.5214(5) 0.6400(11) 0.5522(3) 0.0733(18) Uani 0.5 1 d D U P B 2
H65A H 0.527829 0.555721 0.541428 0.088 Uiso 0.5 1 calc R U P B 2
C66A C 0.4716(5) 0.7196(11) 0.5358(3) 0.0804(19) Uani 0.5 1 d D U P B 2
H66A H 0.448334 0.701225 0.513626 0.096 Uiso 0.5 1 calc R U P B 2
C67A C 0.4616(6) 0.8289(12) 0.5569(4) 0.090(2) Uani 0.5 1 d D U P B 2
H67A H 0.421345 0.879618 0.551436 0.108 Uiso 0.5 1 calc R U P B 2
C68A C 0.5028(5) 0.8747(12) 0.5851(3) 0.0891(19) Uani 0.5 1 d D U P B 2
H68A H 0.495268 0.959241 0.595557 0.107 Uiso 0.5 1 calc R U P B 2
C69A C 0.5569(5) 0.7902(10) 0.5979(3) 0.0744(17) Uani 0.5 1 d D U P B 2
H69A H 0.587896 0.818237 0.616532 0.089 Uiso 0.5 1 calc R U P B 2
C70 C 0.5613(2) 0.6062(3) 0.68003(11) 0.0642(9) Uani 1 1 d . . . . .
H70A H 0.591569 0.685130 0.681583 0.077 Uiso 1 1 calc R U . . .
H70B H 0.513465 0.631665 0.672981 0.077 Uiso 1 1 calc R U . . .
C71 C 0.56523(18) 0.5210(4) 0.71230(9) 0.0592(8) Uani 1 1 d . . . . .
C72 C 0.51105(19) 0.4352(4) 0.72176(11) 0.0650(9) Uani 1 1 d . . . . .
H72 H 0.467993 0.441289 0.709131 0.078 Uiso 1 1 calc R U . . .
C73 C 0.5188(2) 0.3424(5) 0.74889(11) 0.0764(11) Uani 1 1 d . . . . .
H73 H 0.481569 0.284777 0.754227 0.092 Uiso 1 1 calc R U . . .
C74 C 0.5805(3) 0.3326(5) 0.76844(11) 0.0796(11) Uani 1 1 d . . . . .
H74 H 0.585785 0.269095 0.787195 0.096 Uiso 1 1 calc R U . . .
C75 C 0.6340(2) 0.4174(5) 0.75996(11) 0.0757(11) Uani 1 1 d . . . . .
H75 H 0.676365 0.413247 0.773325 0.091 Uiso 1 1 calc R U . . .
C76 C 0.62652(18) 0.5074(4) 0.73241(9) 0.0623(8) Uani 1 1 d . . . . .
H76 H 0.664583 0.562715 0.726806 0.075 Uiso 1 1 calc R U . . .
C77 C 0.5853(2) 0.2518(6) 0.57034(10) 0.0824(12) Uani 1 1 d . . . . .
H77A H 0.542920 0.208456 0.579073 0.099 Uiso 1 1 calc R U . . .
H77B H 0.571924 0.331790 0.556440 0.099 Uiso 1 1 calc R U . . .
C78 C 0.6235(4) 0.1624(9) 0.54834(17) 0.132(3) Uani 1 1 d . . . . .
H78A H 0.646777 0.210612 0.528748 0.159 Uiso 1 1 calc R U . . .
H78B H 0.592832 0.093937 0.537607 0.159 Uiso 1 1 calc R U . . .
C79 C 0.6758(4) 0.1009(8) 0.5739(2) 0.131(3) Uani 1 1 d . . . . .
H79A H 0.655889 0.023711 0.586521 0.157 Uiso 1 1 calc R U . . .
H79B H 0.717509 0.072124 0.561035 0.157 Uiso 1 1 calc R U . . .
C80 C 0.69232(19) 0.2079(5) 0.59934(9) 0.0703(10) Uani 1 1 d . . . . .
H80A H 0.703990 0.171657 0.623492 0.084 Uiso 1 1 calc R U . . .
H80B H 0.731864 0.260931 0.590874 0.084 Uiso 1 1 calc R U . . .
O5 O 0.9207(6) 1.0191(10) 0.5060(3) 0.142(3) Uani 0.5 1 d D U P C -1
C81 C 0.9754(8) 1.1139(18) 0.5028(6) 0.105(4) Uani 0.5 1 d D U P C -1
H81A H 0.968659 1.187665 0.519931 0.126 Uiso 0.5 1 calc R U P C -1
H81B H 0.975186 1.150946 0.478060 0.126 Uiso 0.5 1 calc R U P C -1
C82 C 1.0436(7) 1.0456(15) 0.5107(4) 0.111(3) Uani 0.5 1 d D U P C -1
H82A H 1.079193 1.068559 0.492988 0.134 Uiso 0.5 1 calc R U P C -1
H82B H 1.061248 1.064345 0.535430 0.134 Uiso 0.5 1 calc R U P C -1
C83 C 1.0187(11) 0.905(2) 0.5066(8) 0.141(5) Uani 0.5 1 d D U P C -1
H83A H 1.028707 0.857178 0.529411 0.169 Uiso 0.5 1 calc R U P C -1
H83B H 1.045688 0.861811 0.487521 0.169 Uiso 0.5 1 calc R U P C -1
C84 C 0.9394(10) 0.8883(15) 0.4970(6) 0.146(5) Uani 0.5 1 d D U P C -1
H84A H 0.930916 0.867955 0.471203 0.175 Uiso 0.5 1 calc R U P C -1
H84B H 0.916721 0.821211 0.512237 0.175 Uiso 0.5 1 calc R U P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Zr1 C13 149.01(9) . . ?
O1 Zr1 C52 96.80(10) . . ?
C13 Zr1 C52 97.08(11) . . ?
O1 Zr1 C45 110.43(10) . . ?
C13 Zr1 C45 95.90(12) . . ?
C52 Zr1 C45 94.59(15) . . ?
O1 Zr1 O3 83.25(9) . . ?
C13 Zr1 O3 85.73(10) . . ?
C52 Zr1 O3 174.01(11) . . ?
C45 Zr1 O3 79.82(14) . . ?
O1 Zr1 N1 77.70(7) . . ?
C13 Zr1 N1 71.52(9) . . ?
C52 Zr1 N1 110.16(10) . . ?
C45 Zr1 N1 153.15(12) . . ?
O3 Zr1 N1 75.73(8) . . ?
O1 Zr1 C53 91.31(9) . . ?
C13 Zr1 C53 86.44(10) . . ?
C52 Zr1 C53 31.21(11) . . ?
C45 Zr1 C53 124.94(14) . . ?
O3 Zr1 C53 154.71(10) . . ?
N1 Zr1 C53 78.97(8) . . ?
O2 Zr2 C15 147.49(9) . . ?
O2 Zr2 C70 103.55(12) . . ?
C15 Zr2 C70 93.56(12) . . ?
O2 Zr2 C63A 94.47(11) . . ?
C15 Zr2 C63A 113.05(12) . . ?
C70 Zr2 C63A 90.49(15) . . ?
O2 Zr2 C63 94.47(11) . . ?
C15 Zr2 C63 113.05(12) . . ?
C70 Zr2 C63 90.49(15) . . ?
O2 Zr2 O4 87.68(8) . . ?
C15 Zr2 O4 80.57(9) . . ?
C70 Zr2 O4 166.17(12) . . ?
C63A Zr2 O4 80.47(12) . . ?
C63 Zr2 O4 80.47(12) . . ?
O2 Zr2 N2 76.39(7) . . ?
C15 Zr2 N2 71.42(8) . . ?
C70 Zr2 N2 113.80(11) . . ?
C63A Zr2 N2 155.34(11) . . ?
C63 Zr2 N2 155.34(11) . . ?
O4 Zr2 N2 76.36(7) . . ?
O2 Zr2 C71 93.43(9) . . ?
C15 Zr2 C71 86.13(10) . . ?
C70 Zr2 C71 32.82(13) . . ?
C63A Zr2 C71 122.70(14) . . ?
C63 Zr2 C71 122.70(14) . . ?
O4 Zr2 C71 156.55(10) . . ?
N2 Zr2 C71 81.14(10) . . ?
C1 O1 Zr1 143.75(16) . . ?
C28 O2 Zr2 145.53(16) . . ?
C62 O3 C59 110.0(4) . . ?
C62 O3 Zr1 126.0(3) . . ?
C59 O3 Zr1 123.6(2) . . ?
C80 O4 C77 109.3(3) . . ?
C80 O4 Zr2 125.05(19) . . ?
C77 O4 Zr2 125.5(2) . . ?
C7 N1 C11 119.0(2) . . ?
C7 N1 Zr1 124.92(17) . . ?
C11 N1 Zr1 114.73(16) . . ?
C18 N2 C22 118.7(2) . . ?
C18 N2 Zr2 114.38(15) . . ?
C22 N2 Zr2 126.21(16) . . ?
O1 C1 C6 119.8(2) . . ?
O1 C1 C2 119.3(2) . . ?
C6 C1 C2 120.9(2) . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 C29 121.7(2) . . ?
C1 C2 C29 121.1(2) . . ?
C2 C3 C4 123.8(2) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.0(3) . . ?
C5 C4 C33 120.5(3) . . ?
C3 C4 C33 122.5(2) . . ?
C4 C5 C6 122.8(3) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C7 117.9(2) . . ?
C1 C6 C7 123.8(2) . . ?
N1 C7 C8 119.9(2) . . ?
N1 C7 C6 122.3(2) . . ?
C8 C7 C6 117.8(2) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.3(3) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
N1 C11 C10 121.7(2) . . ?
N1 C11 C12 116.2(2) . . ?
C10 C11 C12 122.0(2) . . ?
C13 C12 C17 121.6(2) . . ?
C13 C12 C11 117.2(2) . . ?
C17 C12 C11 121.1(2) . . ?
C12 C13 C14 116.6(2) . . ?
C12 C13 Zr1 118.94(18) . . ?
C14 C13 Zr1 124.3(2) . . ?
C15 C14 C13 123.6(3) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C14 C15 C16 117.3(2) . . ?
C14 C15 Zr2 123.4(2) . . ?
C16 C15 Zr2 119.21(18) . . ?
C17 C16 C15 120.9(2) . . ?
C17 C16 C18 121.8(2) . . ?
C15 C16 C18 117.3(2) . . ?
C16 C17 C12 119.9(2) . . ?
C16 C17 H17 120.1 . . ?
C12 C17 H17 120.1 . . ?
N2 C18 C19 121.6(2) . . ?
N2 C18 C16 116.7(2) . . ?
C19 C18 C16 121.6(2) . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
N2 C22 C21 120.3(2) . . ?
N2 C22 C23 122.1(2) . . ?
C21 C22 C23 117.6(2) . . ?
C28 C23 C24 117.8(2) . . ?
C28 C23 C22 123.7(2) . . ?
C24 C23 C22 118.5(2) . . ?
C25 C24 C23 122.6(2) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C26 117.4(2) . . ?
C24 C25 C37 120.6(3) . . ?
C26 C25 C37 122.0(2) . . ?
C25 C26 C27 123.6(3) . . ?
C25 C26 H26 118.2 . . ?
C27 C26 H26 118.2 . . ?
C26 C27 C28 117.1(3) . . ?
C26 C27 C41 121.8(3) . . ?
C28 C27 C41 121.2(2) . . ?
O2 C28 C23 120.0(2) . . ?
O2 C28 C27 118.4(2) . . ?
C23 C28 C27 121.5(2) . . ?
C31 C29 C32 110.2(3) . . ?
C31 C29 C30 107.0(3) . . ?
C32 C29 C30 107.2(2) . . ?
C31 C29 C2 111.0(2) . . ?
C32 C29 C2 109.8(3) . . ?
C30 C29 C2 111.5(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C35 C33 C36 114.5(10) . . ?
C34A C33 C35A 104.5(11) . . ?
C35 C33 C4 106.7(8) . . ?
C36 C33 C4 110.6(5) . . ?
C34A C33 C4 111.5(7) . . ?
C35A C33 C4 112.9(7) . . ?
C35 C33 C34 112.4(11) . . ?
C36 C33 C34 105.3(9) . . ?
C4 C33 C34 107.1(7) . . ?
C34A C33 C36A 112.1(10) . . ?
C35A C33 C36A 101.6(10) . . ?
C4 C33 C36A 113.5(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34A H34D 109.5 . . ?
C33 C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C33 C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C33 C35A H35D 109.5 . . ?
C33 C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C33 C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33 C36A H36D 109.5 . . ?
C33 C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C33 C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C39 C37 C40 108.4(4) . . ?
C39 C37 C38 107.8(4) . . ?
C40 C37 C38 109.9(4) . . ?
C39 C37 C25 111.3(3) . . ?
C40 C37 C25 111.6(3) . . ?
C38 C37 C25 107.8(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C27 110.9(3) . . ?
C42 C41 C43 107.5(4) . . ?
C27 C41 C43 110.3(3) . . ?
C42 C41 C44 107.9(4) . . ?
C27 C41 C44 110.4(3) . . ?
C43 C41 C44 109.8(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 Zr1 116.8(2) . . ?
C46 C45 H45A 108.1 . . ?
Zr1 C45 H45A 108.1 . . ?
C46 C45 H45B 108.1 . . ?
Zr1 C45 H45B 108.1 . . ?
H45A C45 H45B 107.3 . . ?
C51 C46 C47 116.2(4) . . ?
C51 C46 C45 121.3(4) . . ?
C47 C46 C45 122.5(4) . . ?
C46 C47 C48 121.2(5) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C49 C48 C47 120.8(5) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 119.5(4) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 H49 120.3 . . ?
C49 C50 C51 120.4(5) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C46 121.9(5) . . ?
C50 C51 H51 119.0 . . ?
C46 C51 H51 119.0 . . ?
C53 C52 Zr1 94.77(19) . . ?
C53 C52 H52A 112.8 . . ?
Zr1 C52 H52A 112.8 . . ?
C53 C52 H52B 112.8 . . ?
Zr1 C52 H52B 112.8 . . ?
H52A C52 H52B 110.2 . . ?
C54 C53 C58 117.2(3) . . ?
C54 C53 C52 121.4(3) . . ?
C58 C53 C52 121.1(3) . . ?
C54 C53 Zr1 103.6(2) . . ?
C58 C53 Zr1 106.8(2) . . ?
C52 C53 Zr1 54.02(16) . . ?
C55 C54 C53 120.7(4) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C57 119.5(4) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 120.1(4) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C53 121.8(4) . . ?
C57 C58 H58 119.1 . . ?
C53 C58 H58 119.1 . . ?
O3 C59 C60 105.7(5) . . ?
O3 C59 H59A 110.6 . . ?
C60 C59 H59A 110.6 . . ?
O3 C59 H59B 110.6 . . ?
C60 C59 H59B 110.6 . . ?
H59A C59 H59B 108.7 . . ?
C61 C60 C59 106.2(6) . . ?
C61 C60 H60A 110.5 . . ?
C59 C60 H60A 110.5 . . ?
C61 C60 H60B 110.5 . . ?
C59 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
C60 C61 C62 107.7(5) . . ?
C60 C61 H61A 110.2 . . ?
C62 C61 H61A 110.2 . . ?
C60 C61 H61B 110.2 . . ?
C62 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
O3 C62 C61 105.6(5) . . ?
O3 C62 H62A 110.6 . . ?
C61 C62 H62A 110.6 . . ?
O3 C62 H62B 110.6 . . ?
C61 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
C64 C63 Zr2 126.2(7) . . ?
C64 C63 H63C 105.8 . . ?
Zr2 C63 H63C 105.8 . . ?
C64 C63 H63D 105.8 . . ?
Zr2 C63 H63D 105.8 . . ?
H63C C63 H63D 106.2 . . ?
C69 C64 C65 117.1(12) . . ?
C69 C64 C63 128.7(9) . . ?
C65 C64 C63 114.0(8) . . ?
C66 C65 C64 120.8(10) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C65 C66 C67 119.9(9) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C68 C67 C66 121.7(9) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C67 C68 C69 115.4(9) . . ?
C67 C68 H68 122.3 . . ?
C69 C68 H68 122.3 . . ?
C64 C69 C68 124.5(10) . . ?
C64 C69 H69 117.7 . . ?
C68 C69 H69 117.7 . . ?
C64A C63A Zr2 124.0(7) . . ?
C64A C63A H63A 106.3 . . ?
Zr2 C63A H63A 106.3 . . ?
C64A C63A H63B 106.3 . . ?
Zr2 C63A H63B 106.3 . . ?
H63A C63A H63B 106.4 . . ?
C69A C64A C65A 116.8(13) . . ?
C69A C64A C63A 114.0(9) . . ?
C65A C64A C63A 128.9(10) . . ?
C66A C65A C64A 129.2(12) . . ?
C66A C65A H65A 115.4 . . ?
C64A C65A H65A 115.4 . . ?
C67A C66A C65A 108.7(10) . . ?
C67A C66A H66A 125.6 . . ?
C65A C66A H66A 125.6 . . ?
C66A C67A C68A 128.0(10) . . ?
C66A C67A H67A 116.0 . . ?
C68A C67A H67A 116.0 . . ?
C67A C68A C69A 117.5(10) . . ?
C67A C68A H68A 121.2 . . ?
C69A C68A H68A 121.2 . . ?
C64A C69A C68A 118.1(11) . . ?
C64A C69A H69A 120.9 . . ?
C68A C69A H69A 120.9 . . ?
C71 C70 Zr2 90.4(2) . . ?
C71 C70 H70A 113.6 . . ?
Zr2 C70 H70A 113.6 . . ?
C71 C70 H70B 113.6 . . ?
Zr2 C70 H70B 113.6 . . ?
H70A C70 H70B 110.8 . . ?
C76 C71 C72 115.8(4) . . ?
C76 C71 C70 121.5(3) . . ?
C72 C71 C70 122.2(4) . . ?
C76 C71 Zr2 101.7(2) . . ?
C72 C71 Zr2 105.4(2) . . ?
C70 C71 Zr2 56.77(17) . . ?
C73 C72 C71 121.8(4) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C72 C73 C74 120.7(4) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C75 C74 C73 118.4(4) . . ?
C75 C74 H74 120.8 . . ?
C73 C74 H74 120.8 . . ?
C76 C75 C74 120.6(4) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C71 122.7(4) . . ?
C75 C76 H76 118.7 . . ?
C71 C76 H76 118.7 . . ?
C78 C77 O4 106.4(4) . . ?
C78 C77 H77A 110.5 . . ?
O4 C77 H77A 110.5 . . ?
C78 C77 H77B 110.5 . . ?
O4 C77 H77B 110.5 . . ?
H77A C77 H77B 108.6 . . ?
C77 C78 C79 104.3(4) . . ?
C77 C78 H78A 110.9 . . ?
C79 C78 H78A 110.9 . . ?
C77 C78 H78B 110.9 . . ?
C79 C78 H78B 110.9 . . ?
H78A C78 H78B 108.9 . . ?
C80 C79 C78 103.8(5) . . ?
C80 C79 H79A 111.0 . . ?
C78 C79 H79A 111.0 . . ?
C80 C79 H79B 111.0 . . ?
C78 C79 H79B 111.0 . . ?
H79A C79 H79B 109.0 . . ?
O4 C80 C79 105.0(4) . . ?
O4 C80 H80A 110.8 . . ?
C79 C80 H80A 110.8 . . ?
O4 C80 H80B 110.8 . . ?
C79 C80 H80B 110.8 . . ?
H80A C80 H80B 108.8 . . ?
C84 O5 C81 114.2(15) . . ?
O5 C81 C82 108.8(13) . . ?
O5 C81 H81A 109.9 . . ?
C82 C81 H81A 109.9 . . ?
O5 C81 H81B 109.9 . . ?
C82 C81 H81B 109.9 . . ?
H81A C81 H81B 108.3 . . ?
C83 C82 C81 97.6(12) . . ?
C83 C82 H82A 112.2 . . ?
C81 C82 H82A 112.2 . . ?
C83 C82 H82B 112.2 . . ?
C81 C82 H82B 112.2 . . ?
H82A C82 H82B 109.8 . . ?
C82 C83 C84 115.6(15) . . ?
C82 C83 H83A 108.4 . . ?
C84 C83 H83A 108.4 . . ?
C82 C83 H83B 108.4 . . ?
C84 C83 H83B 108.4 . . ?
H83A C83 H83B 107.4 . . ?
O5 C84 C83 95.7(15) . . ?
O5 C84 H84A 112.6 . . ?
C83 C84 H84A 112.6 . . ?
O5 C84 H84B 112.6 . . ?
C83 C84 H84B 112.6 . . ?
H84A C84 H84B 110.1 . . ?
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 O1 1.9809(17) . ?
Zr1 C13 2.261(2) . ?
Zr1 C52 2.289(3) . ?
Zr1 C45 2.305(3) . ?
Zr1 O3 2.385(2) . ?
Zr1 N1 2.427(2) . ?
Zr1 C53 2.818(3) . ?
Zr2 O2 1.9748(17) . ?
Zr2 C15 2.254(3) . ?
Zr2 C70 2.277(3) . ?
Zr2 C63A 2.332(3) . ?
Zr2 C63 2.332(3) . ?
Zr2 O4 2.345(2) . ?
Zr2 N2 2.446(2) . ?
Zr2 C71 2.721(3) . ?
O1 C1 1.338(3) . ?
O2 C28 1.336(3) . ?
O3 C62 1.452(5) . ?
O3 C59 1.455(6) . ?
O4 C80 1.435(4) . ?
O4 C77 1.453(4) . ?
N1 C7 1.363(3) . ?
N1 C11 1.368(3) . ?
N2 C18 1.365(3) . ?
N2 C22 1.368(3) . ?
C1 C6 1.403(4) . ?
C1 C2 1.418(4) . ?
C2 C3 1.388(4) . ?
C2 C29 1.539(4) . ?
C3 C4 1.397(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(4) . ?
C4 C33 1.540(4) . ?
C5 C6 1.400(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.495(4) . ?
C7 C8 1.397(4) . ?
C8 C9 1.379(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.484(4) . ?
C12 C13 1.400(4) . ?
C12 C17 1.406(4) . ?
C13 C14 1.408(4) . ?
C14 C15 1.407(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(4) . ?
C16 C17 1.392(4) . ?
C16 C18 1.485(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(4) . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.496(3) . ?
C23 C28 1.402(4) . ?
C23 C24 1.404(3) . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 C37 1.539(4) . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.410(4) . ?
C27 C41 1.535(4) . ?
C29 C31 1.528(5) . ?
C29 C32 1.536(4) . ?
C29 C30 1.536(4) . ?
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 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.41(2) . ?
C33 C36 1.520(10) . ?
C33 C34A 1.527(17) . ?
C33 C35A 1.537(15) . ?
C33 C34 1.52(2) . ?
C33 C36A 1.551(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37 C39 1.501(5) . ?
C37 C40 1.515(5) . ?
C37 C38 1.525(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.533(5) . ?
C41 C43 1.538(6) . ?
C41 C44 1.539(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.471(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C51 1.386(6) . ?
C46 C47 1.390(6) . ?
C47 C48 1.393(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.350(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.359(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.465(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.395(5) . ?
C53 C58 1.409(5) . ?
C54 C55 1.389(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.380(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.383(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.368(6) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.487(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.456(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.491(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.463(14) . ?
C63 H63C 0.9900 . ?
C63 H63D 0.9900 . ?
C64 C69 1.389(9) . ?
C64 C65 1.393(8) . ?
C65 C66 1.385(8) . ?
C65 H65 0.9500 . ?
C66 C67 1.409(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.381(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.411(8) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C63A C64A 1.460(16) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A C69A 1.386(9) . ?
C64A C65A 1.391(9) . ?
C65A C66A 1.385(8) . ?
C65A H65A 0.9500 . ?
C66A C67A 1.367(9) . ?
C66A H66A 0.9500 . ?
C67A C68A 1.384(9) . ?
C67A H67A 0.9500 . ?
C68A C69A 1.424(8) . ?
C68A H68A 0.9500 . ?
C69A H69A 0.9500 . ?
C70 C71 1.475(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C76 1.396(5) . ?
C71 C72 1.410(5) . ?
C72 C73 1.380(6) . ?
C72 H72 0.9500 . ?
C73 C74 1.388(7) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.374(6) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.431(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.508(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.464(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O5 C84 1.411(15) . ?
O5 C81 1.433(16) . ?
C81 C82 1.513(15) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.505(17) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.576(17) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
