#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:59:35 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/96/7039638.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_7039638
loop_
_publ_author_name
'Nakanishi, Yusuke'
'Ishida, Yutaka'
'Kawaguchi, Hiroyuki'
_publ_section_title
;
 Synthesis and reactions of a zirconium naphthalene complex bearing a
 tetraanionic C-capped triaryloxide ligand.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15879
_journal_page_last               15885
_journal_paper_doi               10.1039/c6dt01848c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C65 H90 K2 O5 Zr, 0.5(C5 H12), 0.5(C4 H8 O)'
_chemical_formula_sum            'C69.5 H100 K2 O5.5 Zr'
_chemical_formula_weight         1192.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-09 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.581(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.405(4)
_cell_length_b                   17.330(3)
_cell_length_c                   35.658(7)
_cell_measurement_reflns_used    18662
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      3.0034
_cell_volume                     13780(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2009)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2009)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724+ CCD'
_diffrn_measurement_method       dtproprofit.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            148879
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.469
_diffrn_reflns_theta_min         2.998
_diffrn_source                   'Rotationg Anode'
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Chip
_exptl_crystal_F_000             5112
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1478
_refine_ls_number_reflns         31474
_refine_ls_number_restraints     670
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0893
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1454P)²+35.1542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26351
_reflns_number_total             31474
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01848c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039635--7039638.cif.
;
_cod_original_cell_volume        13780(5)
_cod_original_formula_sum        'C69.50 H100 K2 O5.50 Zr'
_cod_database_code               7039638
_shelx_shelxl_version_number     2014/7
_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   0.938
_shelx_estimated_absorpt_t_max   0.950
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.66745(2) 0.72386(2) 0.21588(2) 0.02822(11) Uani 1 1 d . . . . .
O1 O 0.62871(12) 0.84065(16) 0.21144(8) 0.0307(6) Uani 1 1 d . . . . .
O2 O 0.75681(12) 0.75543(17) 0.21447(8) 0.0322(6) Uani 1 1 d . . . . .
O3 O 0.58883(12) 0.68211(17) 0.18492(8) 0.0329(6) Uani 1 1 d . . . . .
C1 C 0.67547(17) 0.7638(2) 0.15482(11) 0.0307(8) Uani 1 1 d . . . . .
C2 C 0.7025(2) 0.5973(3) 0.23206(13) 0.0388(10) Uani 1 1 d . . . . .
H2A H 0.6724 0.5607 0.2202 0.047 Uiso 1 1 calc R U . . .
H2B H 0.7397 0.5894 0.2196 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6555(2) 0.7536(3) 0.27919(12) 0.0415(10) Uani 1 1 d . . . . .
H3A H 0.6122 0.7622 0.2810 0.050 Uiso 1 1 calc R U . . .
H3B H 0.6670 0.7071 0.2944 0.050 Uiso 1 1 calc R U . . .
C4 C 0.60808(17) 0.8652(2) 0.17669(11) 0.0290(8) Uani 1 1 d . . . . .
C5 C 0.63067(18) 0.8276(2) 0.14555(11) 0.0302(8) Uani 1 1 d . . . . .
C6 C 0.6108(2) 0.8505(3) 0.10887(12) 0.0375(9) Uani 1 1 d . . . . .
H6 H 0.6255 0.8246 0.0882 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5699(2) 0.9109(3) 0.10194(13) 0.0432(11) Uani 1 1 d . . . . .
C8 C 0.5477(2) 0.9457(3) 0.13302(13) 0.0396(10) Uani 1 1 d . . . . .
H8 H 0.5195 0.9864 0.1286 0.047 Uiso 1 1 calc R U . . .
C9 C 0.56476(18) 0.9242(2) 0.17034(12) 0.0334(9) Uani 1 1 d . . . . .
C10 C 0.53577(18) 0.9622(2) 0.20306(12) 0.0354(9) Uani 1 1 d . . . . .
C11 C 0.58376(19) 1.0030(3) 0.22948(13) 0.0393(10) Uani 1 1 d . . . . .
H11A H 0.5991 1.0477 0.2166 0.059 Uiso 1 1 calc R U . . .
H11B H 0.6167 0.9672 0.2366 0.059 Uiso 1 1 calc R U . . .
H11C H 0.5661 1.0203 0.2521 0.059 Uiso 1 1 calc R U . . .
C12 C 0.5042(2) 0.8993(3) 0.22439(14) 0.0456(11) Uani 1 1 d . . . . .
H12A H 0.5334 0.8596 0.2332 0.068 Uiso 1 1 calc R U . . .
H12B H 0.4721 0.8760 0.2075 0.068 Uiso 1 1 calc R U . . .
H12C H 0.4871 0.9225 0.2460 0.068 Uiso 1 1 calc R U . . .
C13 C 0.4887(2) 1.0233(3) 0.18969(15) 0.0484(12) Uani 1 1 d . . . . .
H13A H 0.4707 1.0443 0.2115 0.073 Uiso 1 1 calc R U . . .
H13B H 0.4574 0.9995 0.1723 0.073 Uiso 1 1 calc R U . . .
H13C H 0.5080 1.0650 0.1767 0.073 Uiso 1 1 calc R U . . .
C14 C 0.5497(4) 0.9419(6) 0.0626(3) 0.0609(16) Uani 0.702(6) 1 d D U P A 1
C15 C 0.4821(4) 0.9357(6) 0.0550(2) 0.0697(19) Uani 0.702(6) 1 d D U P A 1
H15A H 0.4700 0.8816 0.0568 0.105 Uiso 0.702(6) 1 calc R U P A 1
H15B H 0.4694 0.9552 0.0297 0.105 Uiso 0.702(6) 1 calc R U P A 1
H15C H 0.4631 0.9663 0.0737 0.105 Uiso 0.702(6) 1 calc R U P A 1
C16 C 0.5681(5) 1.0265(5) 0.0600(2) 0.0728(19) Uani 0.702(6) 1 d D U P A 1
H16A H 0.5481 1.0569 0.0783 0.109 Uiso 0.702(6) 1 calc R U P A 1
H16B H 0.5562 1.0459 0.0346 0.109 Uiso 0.702(6) 1 calc R U P A 1
H16C H 0.6116 1.0310 0.0655 0.109 Uiso 0.702(6) 1 calc R U P A 1
C17 C 0.5785(4) 0.8973(5) 0.0320(2) 0.0613(18) Uani 0.702(6) 1 d D U P A 1
H17A H 0.6218 0.9067 0.0346 0.092 Uiso 0.702(6) 1 calc R U P A 1
H17B H 0.5612 0.9145 0.0072 0.092 Uiso 0.702(6) 1 calc R U P A 1
H17C H 0.5710 0.8420 0.0349 0.092 Uiso 0.702(6) 1 calc R U P A 1
C514 C 0.5529(9) 0.9358(12) 0.0606(8) 0.065(2) Uani 0.298(6) 1 d D U P A 2
C515 C 0.5047(9) 0.9974(12) 0.0580(6) 0.067(3) Uani 0.298(6) 1 d D U P A 2
H51A H 0.4701 0.9790 0.0703 0.101 Uiso 0.298(6) 1 calc R U P A 2
H51B H 0.4923 1.0085 0.0314 0.101 Uiso 0.298(6) 1 calc R U P A 2
H51C H 0.5206 1.0444 0.0706 0.101 Uiso 0.298(6) 1 calc R U P A 2
C516 C 0.6095(8) 0.9663(12) 0.0447(6) 0.069(3) Uani 0.298(6) 1 d D U P A 2
H51D H 0.5993 0.9849 0.0189 0.103 Uiso 0.298(6) 1 calc R U P A 2
H51E H 0.6391 0.9247 0.0446 0.103 Uiso 0.298(6) 1 calc R U P A 2
H51F H 0.6263 1.0089 0.0605 0.103 Uiso 0.298(6) 1 calc R U P A 2
C517 C 0.5320(10) 0.8668(11) 0.0354(6) 0.070(3) Uani 0.298(6) 1 d D U P A 2
H51G H 0.5045 0.8346 0.0485 0.106 Uiso 0.298(6) 1 calc R U P A 2
H51H H 0.5669 0.8360 0.0301 0.106 Uiso 0.298(6) 1 calc R U P A 2
H51I H 0.5113 0.8857 0.0117 0.106 Uiso 0.298(6) 1 calc R U P A 2
C18 C 0.78018(17) 0.7758(2) 0.18189(11) 0.0295(8) Uani 1 1 d . . . . .
C19 C 0.73900(18) 0.7866(2) 0.14988(11) 0.0301(8) Uani 1 1 d . . . . .
C20 C 0.7597(2) 0.8122(3) 0.11639(12) 0.0367(9) Uani 1 1 d . . . . .
H20 H 0.7317 0.8210 0.0950 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8204(2) 0.8253(3) 0.11351(12) 0.0377(9) Uani 1 1 d . . . . .
C22 C 0.86009(19) 0.8115(3) 0.14503(12) 0.0363(9) Uani 1 1 d . . . . .
H22 H 0.9017 0.8188 0.1430 0.044 Uiso 1 1 calc R U . . .
C23 C 0.84230(18) 0.7873(2) 0.17993(12) 0.0337(9) Uani 1 1 d . . . . .
C24 C 0.88942(18) 0.7713(3) 0.21321(13) 0.0362(9) Uani 1 1 d . . . . .
C25 C 0.8857(2) 0.6861(3) 0.22364(16) 0.0499(12) Uani 1 1 d . . . . .
H25A H 0.8452 0.6742 0.2300 0.075 Uiso 1 1 calc R U . . .
H25B H 0.9147 0.6751 0.2454 0.075 Uiso 1 1 calc R U . . .
H25C H 0.8950 0.6543 0.2022 0.075 Uiso 1 1 calc R U . . .
C26 C 0.8777(2) 0.8213(3) 0.24717(14) 0.0453(11) Uani 1 1 d . . . . .
H26A H 0.8789 0.8759 0.2402 0.068 Uiso 1 1 calc R U . . .
H26B H 0.9085 0.8110 0.2680 0.068 Uiso 1 1 calc R U . . .
H26C H 0.8381 0.8089 0.2551 0.068 Uiso 1 1 calc R U . . .
C27 C 0.9538(2) 0.7874(3) 0.20410(15) 0.0498(12) Uani 1 1 d . . . . .
H27A H 0.9631 0.7550 0.1829 0.075 Uiso 1 1 calc R U . . .
H27B H 0.9818 0.7755 0.2262 0.075 Uiso 1 1 calc R U . . .
H27C H 0.9577 0.8419 0.1974 0.075 Uiso 1 1 calc R U . . .
C28 C 0.8440(5) 0.8473(7) 0.0763(4) 0.0571(17) Uani 0.610(7) 1 d D U P B 1
C29 C 0.8823(5) 0.9194(6) 0.0817(2) 0.0595(19) Uani 0.610(7) 1 d D U P B 1
H29A H 0.8571 0.9631 0.0876 0.089 Uiso 0.610(7) 1 calc R U P B 1
H29B H 0.9009 0.9303 0.0585 0.089 Uiso 0.610(7) 1 calc R U P B 1
H29C H 0.9137 0.9114 0.1024 0.089 Uiso 0.610(7) 1 calc R U P B 1
C30 C 0.8826(5) 0.7807(6) 0.0639(3) 0.068(2) Uani 0.610(7) 1 d D U P B 1
H30A H 0.9217 0.7814 0.0789 0.102 Uiso 0.610(7) 1 calc R U P B 1
H30B H 0.8884 0.7867 0.0371 0.102 Uiso 0.610(7) 1 calc R U P B 1
H30C H 0.8625 0.7316 0.0677 0.102 Uiso 0.610(7) 1 calc R U P B 1
C31 C 0.7933(4) 0.8631(7) 0.0454(2) 0.069(2) Uani 0.610(7) 1 d D U P B 1
H31A H 0.7711 0.8153 0.0393 0.104 Uiso 0.610(7) 1 calc R U P B 1
H31B H 0.8103 0.8822 0.0228 0.104 Uiso 0.610(7) 1 calc R U P B 1
H31C H 0.7661 0.9020 0.0542 0.104 Uiso 0.610(7) 1 calc R U P B 1
C528 C 0.8427(8) 0.8505(10) 0.0751(7) 0.059(2) Uani 0.390(7) 1 d D U P B 2
C529 C 0.9094(6) 0.8688(11) 0.0783(4) 0.065(2) Uani 0.390(7) 1 d D U P B 2
H52A H 0.9323 0.8213 0.0835 0.098 Uiso 0.390(7) 1 calc R U P B 2
H52B H 0.9189 0.9057 0.0989 0.098 Uiso 0.390(7) 1 calc R U P B 2
H52C H 0.9198 0.8913 0.0546 0.098 Uiso 0.390(7) 1 calc R U P B 2
C530 C 0.8292(7) 0.7866(9) 0.0458(4) 0.064(2) Uani 0.390(7) 1 d D U P B 2
H53A H 0.8436 0.8023 0.0219 0.096 Uiso 0.390(7) 1 calc R U P B 2
H53B H 0.7859 0.7776 0.0421 0.096 Uiso 0.390(7) 1 calc R U P B 2
H53C H 0.8496 0.7390 0.0547 0.096 Uiso 0.390(7) 1 calc R U P B 2
C531 C 0.8072(7) 0.9217(9) 0.0594(4) 0.067(2) Uani 0.390(7) 1 d D U P B 2
H53D H 0.8155 0.9655 0.0766 0.100 Uiso 0.390(7) 1 calc R U P B 2
H53E H 0.7642 0.9101 0.0573 0.100 Uiso 0.390(7) 1 calc R U P B 2
H53F H 0.8194 0.9348 0.0346 0.100 Uiso 0.390(7) 1 calc R U P B 2
C32 C 0.61066(17) 0.6459(2) 0.15482(11) 0.0313(8) Uani 1 1 d . . . . .
C33 C 0.65750(17) 0.6860(2) 0.13823(11) 0.0296(8) Uani 1 1 d . . . . .
C34 C 0.68595(18) 0.6482(2) 0.11039(11) 0.0303(8) Uani 1 1 d . . . . .
H34 H 0.7184 0.6731 0.1001 0.036 Uiso 1 1 calc R U . . .
C35 C 0.66850(19) 0.5754(3) 0.09718(11) 0.0348(9) Uani 1 1 d . . . . .
C36 C 0.62010(19) 0.5406(2) 0.11213(11) 0.0345(9) Uani 1 1 d . . . . .
H36 H 0.6068 0.4919 0.1024 0.041 Uiso 1 1 calc R U . . .
C37 C 0.58976(19) 0.5738(2) 0.14097(12) 0.0340(9) Uani 1 1 d . . . . .
C38 C 0.5376(2) 0.5310(3) 0.15697(14) 0.0428(10) Uani 1 1 d . . . . .
C39 C 0.5561(2) 0.5053(3) 0.19736(15) 0.0506(12) Uani 1 1 d . . . . .
H39A H 0.5911 0.4714 0.1978 0.076 Uiso 1 1 calc R U . . .
H39B H 0.5228 0.4775 0.2071 0.076 Uiso 1 1 calc R U . . .
H39C H 0.5661 0.5507 0.2131 0.076 Uiso 1 1 calc R U . . .
C40 C 0.4821(2) 0.5840(3) 0.15714(17) 0.0554(14) Uani 1 1 d . . . . .
H40A H 0.4913 0.6269 0.1746 0.083 Uiso 1 1 calc R U . . .
H40B H 0.4483 0.5543 0.1652 0.083 Uiso 1 1 calc R U . . .
H40C H 0.4714 0.6043 0.1317 0.083 Uiso 1 1 calc R U . . .
C41 C 0.5184(3) 0.4589(3) 0.13381(17) 0.0580(14) Uani 1 1 d . . . . .
H41A H 0.5087 0.4734 0.1074 0.087 Uiso 1 1 calc R U . . .
H41B H 0.4831 0.4359 0.1436 0.087 Uiso 1 1 calc R U . . .
H41C H 0.5513 0.4214 0.1357 0.087 Uiso 1 1 calc R U . . .
C42 C 0.7006(2) 0.5391(3) 0.06506(12) 0.0417(10) Uani 1 1 d D . . . .
C43 C 0.6871(3) 0.5874(4) 0.02943(14) 0.0606(15) Uani 1 1 d D . . . .
H43A H 0.7071 0.5646 0.0089 0.091 Uiso 1 1 calc R U . . .
H43B H 0.7017 0.6402 0.0341 0.091 Uiso 1 1 calc R U . . .
H43C H 0.6437 0.5885 0.0225 0.091 Uiso 1 1 calc R U . . .
C44 C 0.6807(3) 0.4562(3) 0.05701(17) 0.0656(16) Uani 1 1 d D . . . .
H44A H 0.6913 0.4244 0.0794 0.098 Uiso 1 1 calc R U . . .
H44B H 0.7007 0.4360 0.0358 0.098 Uiso 1 1 calc R U . . .
H44C H 0.6371 0.4548 0.0506 0.098 Uiso 1 1 calc R U . . .
C45 C 0.7684(2) 0.5380(3) 0.07606(15) 0.0543(13) Uani 1 1 d D . . . .
H45A H 0.7771 0.5079 0.0992 0.081 Uiso 1 1 calc R U . . .
H45B H 0.7829 0.5910 0.0803 0.081 Uiso 1 1 calc R U . . .
H45C H 0.7886 0.5145 0.0557 0.081 Uiso 1 1 calc R U . . .
C46 C 0.71559(18) 0.5732(2) 0.27146(13) 0.0357(9) Uani 1 1 d . . . . .
C47 C 0.6736(2) 0.5343(3) 0.29128(15) 0.0444(11) Uani 1 1 d . . . . .
H47 H 0.6341 0.5277 0.2794 0.053 Uiso 1 1 calc R U . . .
C48 C 0.6866(2) 0.5053(3) 0.32708(15) 0.0493(12) Uani 1 1 d . . . . .
H48 H 0.6567 0.4783 0.3390 0.059 Uiso 1 1 calc R U . . .
C49 C 0.7431(3) 0.5154(3) 0.34567(15) 0.0529(13) Uani 1 1 d . . . . .
H49 H 0.7526 0.4946 0.3702 0.064 Uiso 1 1 calc R U . . .
C50 C 0.7856(2) 0.5562(3) 0.32807(15) 0.0525(12) Uani 1 1 d . . . . .
H50 H 0.8243 0.5645 0.3408 0.063 Uiso 1 1 calc R U . . .
C51 C 0.7719(2) 0.5854(3) 0.29166(14) 0.0408(10) Uani 1 1 d . . . . .
H51 H 0.8014 0.6142 0.2803 0.049 Uiso 1 1 calc R U . . .
C52 C 0.6878(2) 0.8195(3) 0.29753(11) 0.0361(9) Uani 1 1 d . . . . .
C53 C 0.7490(2) 0.8149(3) 0.30951(13) 0.0461(11) Uani 1 1 d . . . . .
H53 H 0.7692 0.7671 0.3075 0.055 Uiso 1 1 calc R U . . .
C54 C 0.7813(2) 0.8786(4) 0.32438(15) 0.0566(14) Uani 1 1 d . . . . .
H54 H 0.8230 0.8737 0.3320 0.068 Uiso 1 1 calc R U . . .
C55 C 0.7532(3) 0.9488(3) 0.32815(14) 0.0551(13) Uani 1 1 d . . . . .
H55 H 0.7750 0.9923 0.3383 0.066 Uiso 1 1 calc R U . . .
C56 C 0.6922(2) 0.9543(3) 0.31677(13) 0.0468(11) Uani 1 1 d . . . . .
H56 H 0.6722 1.0023 0.3190 0.056 Uiso 1 1 calc R U . . .
C57 C 0.6601(2) 0.8909(3) 0.30230(12) 0.0392(10) Uani 1 1 d . . . . .
H57 H 0.6183 0.8960 0.2954 0.047 Uiso 1 1 calc R U . . .
K1 K 0.73652(4) 0.91097(6) 0.23134(3) 0.0383(2) Uani 1 1 d . . . . .
K2 K 0.50271(5) 0.76594(7) 0.13758(3) 0.0485(3) Uani 1 1 d . . . . .
O4 O 0.38887(18) 0.8062(3) 0.12143(13) 0.0725(11) Uani 1 1 d D U . . .
C58 C 0.3393(3) 0.7566(4) 0.1095(2) 0.0708(15) Uani 1 1 d D U . . .
H58A H 0.3242 0.7308 0.1315 0.085 Uiso 1 1 calc R U . . .
H58B H 0.3517 0.7165 0.0921 0.085 Uiso 1 1 calc R U . . .
C59 C 0.2927(4) 0.8058(4) 0.0905(3) 0.100(2) Uani 1 1 d D U . . .
H59A H 0.2535 0.7957 0.1002 0.120 Uiso 1 1 calc R U . . .
H59B H 0.2887 0.7959 0.0630 0.120 Uiso 1 1 calc R U . . .
C60 C 0.3118(4) 0.8870(4) 0.0984(3) 0.098(2) Uani 1 1 d D U . . .
H60A H 0.3230 0.9125 0.0753 0.118 Uiso 1 1 calc R U . . .
H60B H 0.2793 0.9169 0.1085 0.118 Uiso 1 1 calc R U . . .
C61 C 0.3646(3) 0.8807(4) 0.1270(2) 0.0747(16) Uani 1 1 d D U . . .
H61A H 0.3944 0.9213 0.1231 0.090 Uiso 1 1 calc R U . . .
H61B H 0.3522 0.8856 0.1528 0.090 Uiso 1 1 calc R U . . .
O5 O 0.4770(5) 0.6744(8) 0.0714(3) 0.078(2) Uani 0.407(7) 1 d D U P C 1
C62 C 0.5239(7) 0.6594(15) 0.0477(8) 0.080(3) Uani 0.407(7) 1 d D U P C 1
H62A H 0.5636 0.6625 0.0625 0.096 Uiso 0.407(7) 1 calc R U P C 1
H62B H 0.5227 0.6977 0.0270 0.096 Uiso 0.407(7) 1 calc R U P C 1
C63 C 0.5135(7) 0.5814(11) 0.0325(6) 0.088(3) Uani 0.407(7) 1 d D U P C 1
H63A H 0.5346 0.5423 0.0491 0.106 Uiso 0.407(7) 1 calc R U P C 1
H63B H 0.5269 0.5770 0.0070 0.106 Uiso 0.407(7) 1 calc R U P C 1
C64 C 0.4468(7) 0.5724(12) 0.0314(6) 0.099(3) Uani 0.407(7) 1 d D U P C 1
H64A H 0.4277 0.5794 0.0054 0.118 Uiso 0.407(7) 1 calc R U P C 1
H64B H 0.4365 0.5203 0.0403 0.118 Uiso 0.407(7) 1 calc R U P C 1
C65 C 0.4258(6) 0.6321(11) 0.0565(5) 0.092(3) Uani 0.407(7) 1 d D U P C 1
H65A H 0.3967 0.6668 0.0423 0.110 Uiso 0.407(7) 1 calc R U P C 1
H65B H 0.4059 0.6079 0.0772 0.110 Uiso 0.407(7) 1 calc R U P C 1
O505 O 0.4920(4) 0.7250(6) 0.0627(2) 0.073(2) Uani 0.593(7) 1 d D U P C 2
C562 C 0.5356(5) 0.6733(11) 0.0496(5) 0.080(2) Uani 0.593(7) 1 d D U P C 2
H56A H 0.5590 0.6482 0.0712 0.096 Uiso 0.593(7) 1 calc R U P C 2
H56B H 0.5636 0.7018 0.0348 0.096 Uiso 0.593(7) 1 calc R U P C 2
C563 C 0.5024(6) 0.6152(9) 0.0259(4) 0.094(3) Uani 0.593(7) 1 d D U P C 2
H56C H 0.5038 0.5644 0.0386 0.113 Uiso 0.593(7) 1 calc R U P C 2
H56D H 0.5195 0.6098 0.0014 0.113 Uiso 0.593(7) 1 calc R U P C 2
C564 C 0.4398(6) 0.6449(8) 0.0203(4) 0.100(3) Uani 0.593(7) 1 d D U P C 2
H56E H 0.4244 0.6429 -0.0066 0.120 Uiso 0.593(7) 1 calc R U P C 2
H56F H 0.4131 0.6138 0.0349 0.120 Uiso 0.593(7) 1 calc R U P C 2
C565 C 0.4427(5) 0.7260(7) 0.0340(3) 0.086(2) Uani 0.593(7) 1 d D U P C 2
H56G H 0.4502 0.7621 0.0135 0.103 Uiso 0.593(7) 1 calc R U P C 2
H56H H 0.4051 0.7409 0.0445 0.103 Uiso 0.593(7) 1 calc R U P C 2
Zr2 Zr 1.15985(2) 1.33952(2) 0.20620(2) 0.02804(11) Uani 1 1 d . . . . .
O6 O 1.07906(12) 1.37497(16) 0.17527(8) 0.0317(6) Uani 1 1 d . . . . .
O7 O 1.24985(12) 1.31253(16) 0.20427(8) 0.0309(6) Uani 1 1 d . . . . .
O8 O 1.12470(12) 1.22042(15) 0.20418(7) 0.0297(6) Uani 1 1 d . . . . .
C66 C 1.16758(17) 1.2943(2) 0.14573(11) 0.0292(8) Uani 1 1 d . . . . .
C67 C 1.1929(2) 1.4677(3) 0.22161(13) 0.0390(10) Uani 1 1 d . . . . .
H67A H 1.2291 1.4769 0.2083 0.047 Uiso 1 1 calc R U . . .
H67B H 1.1615 1.5031 0.2103 0.047 Uiso 1 1 calc R U . . .
C68 C 1.1486(2) 1.3135(3) 0.27001(12) 0.0377(9) Uani 1 1 d . . . . .
H68A H 1.1585 1.3616 0.2843 0.045 Uiso 1 1 calc R U . . .
H68B H 1.1055 1.3033 0.2719 0.045 Uiso 1 1 calc R U . . .
C69 C 1.10446(17) 1.4132(2) 0.14714(11) 0.0313(8) Uani 1 1 d . . . . .
C70 C 1.15219(17) 1.3746(2) 0.13152(11) 0.0288(8) Uani 1 1 d . . . . .
C71 C 1.18591(17) 1.4157(2) 0.10731(11) 0.0298(8) Uani 1 1 d . . . . .
H71 H 1.2191 1.3911 0.0977 0.036 Uiso 1 1 calc R U . . .
C72 C 1.17262(18) 1.4912(2) 0.09675(11) 0.0320(8) Uani 1 1 d . . . . .
C73 C 1.12257(18) 1.5256(2) 0.11036(11) 0.0329(8) Uani 1 1 d . . . . .
H73 H 1.1121 1.5766 0.1024 0.040 Uiso 1 1 calc R U . . .
C74 C 1.08669(18) 1.4883(2) 0.13540(11) 0.0332(9) Uani 1 1 d . . . . .
C75 C 1.0324(2) 1.5300(3) 0.14963(12) 0.0374(9) Uani 1 1 d . . . . .
C76 C 1.0457(2) 1.5552(3) 0.19069(14) 0.0469(11) Uani 1 1 d . . . . .
H76A H 1.0791 1.5919 0.1928 0.070 Uiso 1 1 calc R U . . .
H76B H 1.0564 1.5100 0.2064 0.070 Uiso 1 1 calc R U . . .
H76C H 1.0100 1.5799 0.1992 0.070 Uiso 1 1 calc R U . . .
C77 C 0.9763(2) 1.4771(3) 0.14609(16) 0.0512(13) Uani 1 1 d . . . . .
H77A H 0.9415 1.5064 0.1529 0.077 Uiso 1 1 calc R U . . .
H77B H 0.9833 1.4329 0.1631 0.077 Uiso 1 1 calc R U . . .
H77C H 0.9688 1.4588 0.1201 0.077 Uiso 1 1 calc R U . . .
C78 C 1.0146(2) 1.6028(3) 0.12624(16) 0.0525(13) Uani 1 1 d . . . . .
H78A H 1.0470 1.6409 0.1297 0.079 Uiso 1 1 calc R U . . .
H78B H 0.9779 1.6248 0.1347 0.079 Uiso 1 1 calc R U . . .
H78C H 1.0076 1.5890 0.0995 0.079 Uiso 1 1 calc R U . . .
C79 C 1.2091(2) 1.5333(3) 0.06873(12) 0.0381(9) Uani 1 1 d . . . . .
C80 C 1.2763(2) 1.5193(3) 0.07828(17) 0.0575(14) Uani 1 1 d . . . . .
H80A H 1.2884 1.5372 0.1040 0.086 Uiso 1 1 calc R U . . .
H80B H 1.2988 1.5477 0.0605 0.086 Uiso 1 1 calc R U . . .
H80C H 1.2848 1.4640 0.0765 0.086 Uiso 1 1 calc R U . . .
C81 C 1.1892(3) 1.5024(3) 0.02896(13) 0.0516(12) Uani 1 1 d . . . . .
H81A H 1.1975 1.4469 0.0280 0.077 Uiso 1 1 calc R U . . .
H81B H 1.2114 1.5292 0.0105 0.077 Uiso 1 1 calc R U . . .
H81C H 1.1462 1.5114 0.0231 0.077 Uiso 1 1 calc R U . . .
C82 C 1.1989(3) 1.6206(3) 0.06835(14) 0.0491(12) Uani 1 1 d . . . . .
H82A H 1.1573 1.6317 0.0588 0.074 Uiso 1 1 calc R U . . .
H82B H 1.2260 1.6452 0.0520 0.074 Uiso 1 1 calc R U . . .
H82C H 1.2068 1.6409 0.0940 0.074 Uiso 1 1 calc R U . . .
C83 C 1.27266(17) 1.2858(2) 0.17267(11) 0.0292(8) Uani 1 1 d . . . . .
C84 C 1.23144(17) 1.2699(2) 0.14141(11) 0.0285(8) Uani 1 1 d . . . . .
C85 C 1.25135(18) 1.2361(2) 0.10970(11) 0.0338(9) Uani 1 1 d . . . . .
H85 H 1.2229 1.2237 0.0891 0.041 Uiso 1 1 calc R U . . .
C86 C 1.3111(2) 1.2198(3) 0.10706(12) 0.0372(9) Uani 1 1 d . . . . .
C87 C 1.35174(19) 1.2408(3) 0.13768(12) 0.0362(9) Uani 1 1 d . . . . .
H87 H 1.3933 1.2323 0.1359 0.043 Uiso 1 1 calc R U . . .
C88 C 1.33442(18) 1.2737(2) 0.17066(12) 0.0331(9) Uani 1 1 d . . . . .
C89 C 1.38205(19) 1.2984(3) 0.20290(13) 0.0412(10) Uani 1 1 d . . . . .
C90 C 1.3714(2) 1.2588(4) 0.24003(13) 0.0540(14) Uani 1 1 d . . . . .
H90A H 1.3333 1.2765 0.2483 0.081 Uiso 1 1 calc R U . . .
H90B H 1.4042 1.2716 0.2592 0.081 Uiso 1 1 calc R U . . .
H90C H 1.3699 1.2028 0.2363 0.081 Uiso 1 1 calc R U . . .
C91 C 1.3778(2) 1.3858(3) 0.20691(17) 0.0586(15) Uani 1 1 d . . . . .
H91A H 1.3867 1.4104 0.1833 0.088 Uiso 1 1 calc R U . . .
H91B H 1.4069 1.4032 0.2275 0.088 Uiso 1 1 calc R U . . .
H91C H 1.3373 1.3999 0.2125 0.088 Uiso 1 1 calc R U . . .
C92 C 1.4461(2) 1.2797(4) 0.19400(15) 0.0534(13) Uani 1 1 d . . . . .
H92A H 1.4507 1.2237 0.1919 0.080 Uiso 1 1 calc R U . . .
H92B H 1.4748 1.2993 0.2143 0.080 Uiso 1 1 calc R U . . .
H92C H 1.4537 1.3042 0.1702 0.080 Uiso 1 1 calc R U . . .
C93 C 1.3342(3) 1.1849(4) 0.07147(15) 0.0577(13) Uani 1 1 d . U . . .
C94 C 1.2839(3) 1.1476(6) 0.0461(2) 0.104(2) Uani 1 1 d . U . . .
H94A H 1.3010 1.1172 0.0266 0.156 Uiso 1 1 calc R U . . .
H94B H 1.2577 1.1878 0.0342 0.156 Uiso 1 1 calc R U . . .
H94C H 1.2606 1.1137 0.0611 0.156 Uiso 1 1 calc R U . . .
C95 C 1.3667(4) 1.2480(5) 0.0513(2) 0.100(2) Uani 1 1 d . U . . .
H95A H 1.3992 1.2693 0.0686 0.150 Uiso 1 1 calc R U . . .
H95B H 1.3382 1.2891 0.0432 0.150 Uiso 1 1 calc R U . . .
H95C H 1.3833 1.2259 0.0293 0.150 Uiso 1 1 calc R U . . .
C96 C 1.3782(3) 1.1194(4) 0.08158(19) 0.0780(18) Uani 1 1 d . U . . .
H96A H 1.4142 1.1400 0.0960 0.117 Uiso 1 1 calc R U . . .
H96B H 1.3895 1.0951 0.0584 0.117 Uiso 1 1 calc R U . . .
H96C H 1.3594 1.0810 0.0968 0.117 Uiso 1 1 calc R U . . .
C97 C 1.10215(17) 1.1943(2) 0.16996(11) 0.0285(8) Uani 1 1 d . . . . .
C98 C 1.12196(17) 1.2315(2) 0.13777(11) 0.0299(8) Uani 1 1 d . . . . .
C99 C 1.10071(18) 1.2053(2) 0.10164(11) 0.0321(8) Uani 1 1 d . . . . .
H99 H 1.1145 1.2298 0.0803 0.038 Uiso 1 1 calc R U . . .
C100 C 1.06024(19) 1.1447(3) 0.09614(12) 0.0353(9) Uani 1 1 d . . . . .
C101 C 1.03971(18) 1.1118(2) 0.12834(12) 0.0338(9) Uani 1 1 d . . . . .
H101 H 1.0113 1.0711 0.1250 0.041 Uiso 1 1 calc R U . . .
C102 C 1.05845(17) 1.1352(2) 0.16531(11) 0.0314(8) Uani 1 1 d . . . . .
C103 C 1.03154(18) 1.0979(2) 0.19895(12) 0.0337(9) Uani 1 1 d . . . . .
C104 C 1.0023(2) 1.1613(3) 0.22090(13) 0.0425(10) Uani 1 1 d . . . . .
H10A H 1.0324 1.2003 0.2292 0.064 Uiso 1 1 calc R U . . .
H10B H 0.9860 1.1386 0.2429 0.064 Uiso 1 1 calc R U . . .
H10C H 0.9698 1.1855 0.2046 0.064 Uiso 1 1 calc R U . . .
C105 C 1.08097(19) 1.0573(3) 0.22461(13) 0.0392(10) Uani 1 1 d . . . . .
H10D H 1.0964 1.0133 0.2112 0.059 Uiso 1 1 calc R U . . .
H10E H 1.0644 1.0389 0.2474 0.059 Uiso 1 1 calc R U . . .
H10F H 1.1137 1.0937 0.2316 0.059 Uiso 1 1 calc R U . . .
C106 C 0.9841(2) 1.0374(3) 0.18711(14) 0.0457(11) Uani 1 1 d . . . . .
H10G H 0.9506 1.0618 0.1718 0.069 Uiso 1 1 calc R U . . .
H10H H 0.9695 1.0144 0.2096 0.069 Uiso 1 1 calc R U . . .
H10I H 1.0017 0.9972 0.1723 0.069 Uiso 1 1 calc R U . . .
C107 C 1.0408(3) 1.1127(4) 0.05650(14) 0.0604(13) Uani 1 1 d . U . . .
C108 C 1.0243(5) 1.1755(5) 0.0290(2) 0.110(2) Uani 1 1 d . U . . .
H10J H 1.0264 1.1561 0.0034 0.165 Uiso 1 1 calc R U . . .
H10K H 1.0522 1.2187 0.0337 0.165 Uiso 1 1 calc R U . . .
H10L H 0.9834 1.1930 0.0319 0.165 Uiso 1 1 calc R U . . .
C109 C 1.1001(4) 1.0818(5) 0.0405(2) 0.098(2) Uani 1 1 d . U . . .
H10M H 1.1179 1.0410 0.0570 0.146 Uiso 1 1 calc R U . . .
H10N H 1.1288 1.1243 0.0395 0.146 Uiso 1 1 calc R U . . .
H10O H 1.0902 1.0611 0.0151 0.146 Uiso 1 1 calc R U . . .
C110 C 0.9973(4) 1.0514(5) 0.0555(2) 0.103(2) Uani 1 1 d . U . . .
H11D H 0.9587 1.0722 0.0615 0.155 Uiso 1 1 calc R U . . .
H11E H 1.0109 1.0119 0.0740 0.155 Uiso 1 1 calc R U . . .
H11F H 0.9927 1.0284 0.0302 0.155 Uiso 1 1 calc R U . . .
C111 C 1.2076(2) 1.4926(2) 0.26073(13) 0.0374(9) Uani 1 1 d . . . . .
C112 C 1.2643(2) 1.4785(3) 0.28054(14) 0.0421(10) Uani 1 1 d . . . . .
H112 H 1.2939 1.4521 0.2682 0.051 Uiso 1 1 calc R U . . .
C113 C 1.2779(2) 1.5022(3) 0.31745(15) 0.0511(12) Uani 1 1 d . . . . .
H113 H 1.3163 1.4913 0.3301 0.061 Uiso 1 1 calc R U . . .
C114 C 1.2356(3) 1.5420(3) 0.33629(14) 0.0507(12) Uani 1 1 d . . . . .
H114 H 1.2453 1.5597 0.3614 0.061 Uiso 1 1 calc R U . . .
C115 C 1.1797(2) 1.5552(3) 0.31799(15) 0.0490(12) Uani 1 1 d . . . . .
H115 H 1.1501 1.5809 0.3308 0.059 Uiso 1 1 calc R U . . .
C116 C 1.1658(2) 1.5312(3) 0.28090(14) 0.0430(11) Uani 1 1 d . . . . .
H116 H 1.1269 1.5414 0.2688 0.052 Uiso 1 1 calc R U . . .
C117 C 1.1823(2) 1.2510(3) 0.28982(12) 0.0388(10) Uani 1 1 d . . . . .
C118 C 1.2435(2) 1.2601(3) 0.30294(13) 0.0443(11) Uani 1 1 d . . . . .
H118 H 1.2623 1.3086 0.3002 0.053 Uiso 1 1 calc R U . . .
C119 C 1.2768(2) 1.1989(4) 0.31984(14) 0.0541(13) Uani 1 1 d . . . . .
H119 H 1.3177 1.2067 0.3286 0.065 Uiso 1 1 calc R U . . .
C120 C 1.2514(3) 1.1280(3) 0.32397(14) 0.0560(14) Uani 1 1 d . . . . .
H120 H 1.2746 1.0867 0.3352 0.067 Uiso 1 1 calc R U . . .
C121 C 1.1917(3) 1.1171(3) 0.31165(13) 0.0486(12) Uani 1 1 d . . . . .
H121 H 1.1739 1.0678 0.3141 0.058 Uiso 1 1 calc R U . . .
C122 C 1.1572(2) 1.1780(3) 0.29552(12) 0.0400(10) Uani 1 1 d . . . . .
H122 H 1.1158 1.1698 0.2882 0.048 Uiso 1 1 calc R U . . .
K3 K 1.23581(4) 1.15835(5) 0.22755(3) 0.0377(2) Uani 1 1 d . . . . .
K4 K 0.99465(4) 1.29192(6) 0.12942(3) 0.0438(2) Uani 1 1 d . . . . .
O9 O 0.88097(18) 1.2577(3) 0.10702(14) 0.0734(12) Uani 1 1 d . U . . .
C123 C 0.8544(3) 1.1871(4) 0.1153(2) 0.0762(17) Uani 1 1 d . U . . .
H512 H 0.8622 1.1757 0.1425 0.091 Uiso 1 1 calc R U . . .
H513 H 0.8716 1.1449 0.1010 0.091 Uiso 1 1 calc R U . . .
C124 C 0.7910(3) 1.1926(5) 0.1049(3) 0.105(2) Uani 1 1 d . U . . .
H612 H 0.7685 1.1911 0.1274 0.125 Uiso 1 1 calc R U . . .
H613 H 0.7769 1.1500 0.0877 0.125 Uiso 1 1 calc R U . . .
C125 C 0.7831(3) 1.2703(5) 0.0850(3) 0.103(2) Uani 1 1 d . U . . .
H12E H 0.7825 1.2641 0.0574 0.124 Uiso 1 1 calc R U . . .
H12F H 0.7454 1.2956 0.0908 0.124 Uiso 1 1 calc R U . . .
C126 C 0.8343(3) 1.3143(4) 0.0998(2) 0.0672(14) Uani 1 1 d . U . . .
H12G H 0.8453 1.3529 0.0812 0.081 Uiso 1 1 calc R U . . .
H12H H 0.8263 1.3412 0.1233 0.081 Uiso 1 1 calc R U . . .
O10 O 0.98944(17) 1.3573(2) 0.05849(10) 0.0592(10) Uani 1 1 d . . . . .
C127 C 0.9419(3) 1.3626(4) 0.02867(16) 0.0670(16) Uani 1 1 d . . . . .
H12I H 0.9183 1.4102 0.0312 0.080 Uiso 1 1 calc R U . . .
H12J H 0.9148 1.3175 0.0291 0.080 Uiso 1 1 calc R U . . .
C128 C 0.9722(3) 1.3640(4) -0.00779(16) 0.0679(17) Uani 1 1 d . . . . .
H12K H 0.9720 1.3120 -0.0194 0.081 Uiso 1 1 calc R U . . .
H12L H 0.9518 1.4006 -0.0261 0.081 Uiso 1 1 calc R U . . .
C129 C 1.0359(3) 1.3902(4) 0.00446(15) 0.0604(14) Uani 1 1 d . . . . .
H12M H 1.0454 1.4385 -0.0085 0.073 Uiso 1 1 calc R U . . .
H12N H 1.0653 1.3501 -0.0010 0.073 Uiso 1 1 calc R U . . .
C130 C 1.0365(3) 1.4029(4) 0.04631(16) 0.0645(16) Uani 1 1 d . . . . .
H13D H 1.0755 1.3870 0.0594 0.077 Uiso 1 1 calc R U . . .
H13E H 1.0298 1.4581 0.0518 0.077 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Zr1 O3 146.34(11) . .
O2 Zr1 O1 97.47(11) . .
O3 Zr1 O1 88.54(11) . .
O2 Zr1 C1 74.63(12) . .
O3 Zr1 C1 75.36(13) . .
O1 Zr1 C1 73.90(12) . .
O2 Zr1 C3 99.48(14) . .
O3 Zr1 C3 114.14(14) . .
O1 Zr1 C3 77.71(14) . .
C1 Zr1 C3 149.84(16) . .
O2 Zr1 C2 87.28(14) . .
O3 Zr1 C2 92.86(14) . .
O1 Zr1 C2 169.22(13) . .
C1 Zr1 C2 116.79(15) . .
C3 Zr1 C2 91.99(16) . .
O2 Zr1 C32 118.66(11) . .
O3 Zr1 C32 28.97(10) . .
O1 Zr1 C32 104.16(11) . .
C1 Zr1 C32 58.40(13) . .
C3 Zr1 C32 140.81(15) . .
C2 Zr1 C32 81.75(14) . .
O2 Zr1 C33 91.24(11) . .
O3 Zr1 C33 55.10(11) . .
O1 Zr1 C33 98.60(10) . .
C1 Zr1 C33 32.17(13) . .
C3 Zr1 C33 169.01(15) . .
C2 Zr1 C33 90.94(14) . .
C32 Zr1 C33 29.65(11) . .
O2 Zr1 K1 50.85(8) . .
O3 Zr1 K1 135.23(8) . .
O1 Zr1 K1 49.14(7) . .
C1 Zr1 K1 78.65(10) . .
C3 Zr1 K1 75.17(12) . .
C2 Zr1 K1 131.56(12) . .
C32 Zr1 K1 135.75(9) . .
C33 Zr1 K1 110.41(8) . .
C4 O1 Zr1 117.0(2) . .
C4 O1 K1 108.2(2) . .
Zr1 O1 K1 93.38(10) . .
C18 O2 Zr1 122.5(2) . .
C18 O2 K1 91.0(2) . .
Zr1 O2 K1 94.07(10) . .
C32 O3 Zr1 102.9(2) . .
C32 O3 K2 92.4(2) . .
Zr1 O3 K2 128.29(13) . .
C5 C1 C19 113.6(3) . .
C5 C1 C33 114.9(3) . .
C19 C1 C33 114.0(3) . .
C5 C1 Zr1 108.4(2) . .
C19 C1 Zr1 110.5(3) . .
C33 C1 Zr1 93.4(2) . .
C46 C2 Zr1 121.7(3) . .
C52 C3 Zr1 119.9(3) . .
O1 C4 C9 123.0(4) . .
O1 C4 C5 117.2(3) . .
C9 C4 C5 119.9(4) . .
O1 C4 K2 114.3(2) . .
C9 C4 K2 81.4(2) . .
C5 C4 K2 73.2(2) . .
O1 C4 K1 49.70(18) . .
C9 C4 K1 116.9(3) . .
C5 C4 K1 102.0(2) . .
K2 C4 K1 159.89(14) . .
C6 C5 C4 119.7(4) . .
C6 C5 C1 123.9(4) . .
C4 C5 C1 116.4(3) . .
C6 C5 K2 78.6(3) . .
C4 C5 K2 80.2(2) . .
C1 C5 K2 111.3(2) . .
C5 C6 C7 121.5(4) . .
C5 C6 K2 75.1(2) . .
C7 C6 K2 83.8(3) . .
C8 C7 C6 117.5(4) . .
C8 C7 C14 118.7(5) . .
C6 C7 C14 123.8(5) . .
C8 C7 C514 124.1(8) . .
C6 C7 C514 118.4(8) . .
C8 C7 K2 79.0(3) . .
C6 C7 K2 70.9(3) . .
C14 C7 K2 121.6(5) . .
C514 C7 K2 120.5(8) . .
C7 C8 C9 123.7(4) . .
C7 C8 K2 76.3(3) . .
C9 C8 K2 75.9(3) . .
C8 C9 C4 117.7(4) . .
C8 C9 C10 120.7(4) . .
C4 C9 C10 121.5(4) . .
C8 C9 K2 79.4(3) . .
C4 C9 K2 73.1(2) . .
C10 C9 K2 116.0(3) . .
C13 C10 C11 107.0(4) . .
C13 C10 C9 112.8(4) . .
C11 C10 C9 110.0(3) . .
C13 C10 C12 107.9(4) . .
C11 C10 C12 110.6(4) . .
C9 C10 C12 108.6(3) . .
C15 C14 C16 109.1(8) . .
C15 C14 C7 109.8(8) . .
C16 C14 C7 109.5(8) . .
C15 C14 C17 108.7(8) . .
C16 C14 C17 108.0(8) . .
C7 C14 C17 111.6(7) . .
C515 C514 C516 110.2(17) . .
C515 C514 C517 109.7(17) . .
C516 C514 C517 105.5(16) . .
C515 C514 C7 111.4(16) . .
C516 C514 C7 108.2(16) . .
C517 C514 C7 111.7(16) . .
O2 C18 C19 116.6(3) . .
O2 C18 C23 122.6(4) . .
C19 C18 C23 120.7(4) . .
O2 C18 K1 63.25(19) . .
C19 C18 K1 98.1(2) . .
C23 C18 K1 106.5(3) . .
C20 C19 C18 119.3(4) . .
C20 C19 C1 125.5(4) . .
C18 C19 C1 115.0(3) . .
C21 C20 C19 121.5(4) . .
C22 C21 C20 117.8(4) . .
C22 C21 C28 120.0(5) . .
C20 C21 C28 121.9(5) . .
C22 C21 C528 121.6(7) . .
C20 C21 C528 120.5(7) . .
C21 C22 C23 123.7(4) . .
C22 C23 C18 116.8(4) . .
C22 C23 C24 120.3(4) . .
C18 C23 C24 122.8(4) . .
C27 C24 C26 107.6(4) . .
C27 C24 C25 107.6(4) . .
C26 C24 C25 109.7(4) . .
C27 C24 C23 113.2(4) . .
C26 C24 C23 110.5(4) . .
C25 C24 C23 108.3(4) . .
C29 C28 C21 109.6(9) . .
C29 C28 C30 109.2(10) . .
C21 C28 C30 108.5(9) . .
C29 C28 C31 108.3(10) . .
C21 C28 C31 112.2(9) . .
C30 C28 C31 109.0(10) . .
C529 C528 C530 109.2(15) . .
C529 C528 C531 109.2(15) . .
C530 C528 C531 105.7(14) . .
C529 C528 C21 112.8(13) . .
C530 C528 C21 109.7(13) . .
C531 C528 C21 110.1(13) . .
O3 C32 C37 123.3(4) . .
O3 C32 C33 115.5(3) . .
C37 C32 C33 121.2(4) . .
O3 C32 Zr1 48.17(17) . .
C37 C32 Zr1 145.3(3) . .
C33 C32 Zr1 77.8(2) . .
O3 C32 K2 62.21(19) . .
C37 C32 K2 106.9(3) . .
C33 C32 K2 100.1(2) . .
Zr1 C32 K2 96.59(12) . .
C34 C33 C32 118.0(4) . .
C34 C33 C1 125.1(4) . .
C32 C33 C1 116.7(3) . .
C34 C33 Zr1 143.8(3) . .
C32 C33 Zr1 72.6(2) . .
C1 C33 Zr1 54.4(2) . .
C35 C34 C33 122.3(4) . .
C34 C35 C36 117.9(4) . .
C34 C35 C42 119.0(4) . .
C36 C35 C42 123.0(4) . .
C35 C36 C37 123.5(4) . .
C36 C37 C32 116.8(4) . .
C36 C37 C38 120.7(4) . .
C32 C37 C38 122.5(4) . .
C37 C38 C39 110.2(4) . .
C37 C38 C40 110.8(4) . .
C39 C38 C40 108.3(4) . .
C37 C38 C41 112.1(4) . .
C39 C38 C41 107.9(4) . .
C40 C38 C41 107.6(4) . .
C43 C42 C44 109.2(4) . .
C43 C42 C45 109.4(4) . .
C44 C42 C45 107.6(4) . .
C43 C42 C35 108.9(4) . .
C44 C42 C35 112.0(4) . .
C45 C42 C35 109.7(4) . .
C47 C46 C51 115.2(4) . .
C47 C46 C2 122.6(4) . .
C51 C46 C2 122.2(4) . .
C47 C46 K1 80.1(3) . 2_645
C51 C46 K1 81.6(3) . 2_645
C2 C46 K1 105.8(3) . 2_645
C48 C47 C46 123.4(5) . .
C48 C47 K1 84.6(3) . 2_645
C46 C47 K1 73.4(2) . 2_645
C49 C48 C47 120.0(5) . .
C49 C48 K1 81.6(3) . 2_645
C47 C48 K1 70.6(3) . 2_645
C48 C49 C50 119.0(5) . .
C48 C49 K1 74.4(3) . 2_645
C50 C49 K1 75.5(3) . 2_645
C49 C50 C51 120.5(5) . .
C49 C50 K1 80.5(3) . 2_645
C51 C50 K1 71.0(3) . 2_645
C50 C51 C46 121.7(4) . .
C50 C51 K1 84.1(3) . 2_645
C46 C51 K1 72.1(2) . 2_645
C57 C52 C53 116.4(4) . .
C57 C52 C3 122.4(4) . .
C53 C52 C3 121.1(4) . .
C57 C52 K1 80.5(3) . .
C53 C52 K1 81.7(3) . .
C3 C52 K1 104.5(3) . .
C54 C53 C52 121.9(5) . .
C55 C54 C53 120.5(5) . .
C55 C54 K1 81.7(3) . .
C53 C54 K1 70.6(3) . .
C54 C55 C56 118.5(5) . .
C54 C55 K1 75.2(3) . .
C56 C55 K1 73.6(3) . .
C57 C56 C55 120.9(5) . .
C57 C56 K1 71.0(3) . .
C55 C56 K1 83.2(3) . .
C56 C57 C52 121.7(4) . .
O1 K1 O2 70.99(8) . .
O1 K1 C46 135.63(11) . 2_655
O2 K1 C46 145.33(10) . 2_655
O1 K1 C47 145.05(12) . 2_655
O2 K1 C47 118.92(11) . 2_655
C46 K1 C47 26.50(11) 2_655 2_655
O1 K1 C52 66.79(10) . .
O2 K1 C52 75.56(10) . .
C46 K1 C52 130.50(12) 2_655 .
C47 K1 C52 146.12(13) 2_655 .
O1 K1 C51 109.42(10) . 2_655
O2 K1 C51 151.26(11) . 2_655
C46 K1 C51 26.37(12) 2_655 2_655
C47 K1 C51 44.77(12) 2_655 2_655
C52 K1 C51 132.10(12) . 2_655
O1 K1 C18 80.66(10) . .
O2 K1 C18 25.74(9) . .
C46 K1 C18 123.03(11) 2_655 .
C47 K1 C18 97.03(12) 2_655 .
C52 K1 C18 101.30(11) . .
C51 K1 C18 125.87(12) 2_655 .
O1 K1 C48 124.33(12) . 2_655
O2 K1 C48 103.71(11) . 2_655
C46 K1 C48 45.65(12) 2_655 2_655
C47 K1 C48 24.80(13) 2_655 2_655
C52 K1 C48 168.32(13) . 2_655
C51 K1 C48 51.14(12) 2_655 2_655
C18 K1 C48 78.64(11) . 2_655
O1 K1 C50 95.73(11) . 2_655
O2 K1 C50 127.77(12) . 2_655
C46 K1 C50 45.43(13) 2_655 2_655
C47 K1 C50 50.67(13) 2_655 2_655
C52 K1 C50 146.18(13) . 2_655
C51 K1 C50 24.97(13) 2_655 2_655
C18 K1 C50 104.12(12) . 2_655
C48 K1 C50 42.59(14) 2_655 2_655
O1 K1 C49 102.40(11) . 2_655
O2 K1 C49 107.72(11) . 2_655
C46 K1 C49 52.62(12) 2_655 2_655
C47 K1 C49 43.21(13) 2_655 2_655
C52 K1 C49 167.46(13) . 2_655
C51 K1 C49 43.55(13) 2_655 2_655
C18 K1 C49 82.43(12) . 2_655
C48 K1 C49 24.02(13) 2_655 2_655
C50 K1 C49 24.00(13) 2_655 2_655
O1 K1 C56 90.20(11) . .
O2 K1 C56 118.32(11) . .
C46 K1 C56 87.67(12) 2_655 .
C47 K1 C56 109.70(13) 2_655 .
C52 K1 C56 43.74(12) . .
C51 K1 C56 90.35(13) 2_655 .
C18 K1 C56 143.69(12) . .
C48 K1 C56 133.08(12) 2_655 .
C50 K1 C56 111.76(14) 2_655 .
C49 K1 C56 133.86(13) 2_655 .
O1 K1 C4 22.07(9) . .
O2 K1 C4 78.42(9) . .
C46 K1 C4 118.79(11) 2_655 .
C47 K1 C4 123.08(12) 2_655 .
C52 K1 C4 88.64(11) . .
C51 K1 C4 92.80(11) 2_655 .
C18 K1 C4 78.31(10) . .
C48 K1 C4 102.70(12) 2_655 .
C50 K1 C4 75.20(11) 2_655 .
C49 K1 C4 80.34(12) 2_655 .
C56 K1 C4 105.15(11) . .
O4 K2 O505 82.31(18) . .
O4 K2 O3 147.96(13) . .
O505 K2 O3 115.81(17) . .
O4 K2 O5 81.6(2) . .
O3 K2 O5 106.1(3) . .
O4 K2 C5 143.54(14) . .
O505 K2 C5 100.0(2) . .
O3 K2 C5 62.91(10) . .
O5 K2 C5 112.6(3) . .
O4 K2 C6 124.86(14) . .
O505 K2 C6 78.3(2) . .
O3 K2 C6 86.00(10) . .
O5 K2 C6 95.3(3) . .
C5 K2 C6 26.32(11) . .
O4 K2 C4 128.21(13) . .
O505 K2 C4 124.3(2) . .
O3 K2 C4 64.99(9) . .
O5 K2 C4 139.0(3) . .
C5 K2 C4 26.55(10) . .
C6 K2 C4 46.10(11) . .
O4 K2 C32 154.72(13) . .
O505 K2 C32 90.66(17) . .
O3 K2 C32 25.36(9) . .
O5 K2 C32 83.4(2) . .
C5 K2 C32 61.56(11) . .
C6 K2 C32 76.71(11) . .
C4 K2 C32 75.48(10) . .
O4 K2 C9 103.03(13) . .
O505 K2 C9 124.2(2) . .
O3 K2 C9 88.61(10) . .
O5 K2 C9 144.4(3) . .
C5 K2 C9 45.81(10) . .
C6 K2 C9 52.79(11) . .
C4 K2 C9 25.53(10) . .
C32 K2 C9 101.01(11) . .
O4 K2 C7 100.61(14) . .
O505 K2 C7 79.6(2) . .
O3 K2 C7 108.31(10) . .
O5 K2 C7 99.8(3) . .
C5 K2 C7 45.42(11) . .
C6 K2 C7 25.29(11) . .
C4 K2 C7 52.61(11) . .
C32 K2 C7 101.95(12) . .
C9 K2 C7 44.62(11) . .
O4 K2 C8 91.91(13) . .
O505 K2 C8 101.2(2) . .
O3 K2 C8 108.71(10) . .
O5 K2 C8 121.6(3) . .
C5 K2 C8 51.77(11) . .
C6 K2 C8 43.85(11) . .
C4 K2 C8 43.95(10) . .
C32 K2 C8 113.31(11) . .
C9 K2 C8 24.75(11) . .
C7 K2 C8 24.66(11) . .
C61 O4 C58 106.8(5) . .
C61 O4 K2 125.5(4) . .
C58 O4 K2 127.4(4) . .
O4 C58 C59 106.5(5) . .
C58 C59 C60 106.4(6) . .
C61 C60 C59 104.8(6) . .
O4 C61 C60 105.1(5) . .
C65 O5 C62 107.4(11) . .
C65 O5 K2 133.3(9) . .
C62 O5 K2 119.1(9) . .
O5 C62 C63 106.5(14) . .
C62 C63 C64 103.2(12) . .
C65 C64 C63 106.6(12) . .
O5 C65 C64 107.2(11) . .
C565 O505 C562 106.1(9) . .
C565 O505 K2 132.7(7) . .
C562 O505 K2 118.6(8) . .
O505 C562 C563 107.1(9) . .
C562 C563 C564 104.8(10) . .
C565 C564 C563 105.8(10) . .
O505 C565 C564 103.3(9) . .
O7 Zr2 O6 146.26(10) . .
O7 Zr2 O8 97.62(11) . .
O6 Zr2 O8 88.30(10) . .
O7 Zr2 C66 74.48(12) . .
O6 Zr2 C66 75.58(12) . .
O8 Zr2 C66 73.26(12) . .
O7 Zr2 C68 100.63(13) . .
O6 Zr2 C68 113.06(13) . .
O8 Zr2 C68 77.38(13) . .
C66 Zr2 C68 149.16(15) . .
O7 Zr2 C67 86.35(14) . .
O6 Zr2 C67 94.61(14) . .
O8 Zr2 C67 168.10(13) . .
C66 Zr2 C67 118.64(15) . .
C68 Zr2 C67 90.89(16) . .
O7 Zr2 C69 117.44(11) . .
O6 Zr2 C69 30.70(11) . .
O8 Zr2 C69 106.57(11) . .
C66 Zr2 C69 59.85(13) . .
C68 Zr2 C69 140.27(14) . .
C67 Zr2 C69 81.17(14) . .
O7 Zr2 C70 89.25(11) . .
O6 Zr2 C70 57.04(11) . .
O8 Zr2 C70 100.88(11) . .
C66 Zr2 C70 33.69(13) . .
C68 Zr2 C70 170.09(14) . .
C67 Zr2 C70 90.34(14) . .
C69 Zr2 C70 30.57(12) . .
O7 Zr2 K3 51.18(8) . .
O6 Zr2 K3 136.27(8) . .
O8 Zr2 K3 49.79(7) . .
C66 Zr2 K3 79.97(10) . .
C68 Zr2 K3 73.95(11) . .
C67 Zr2 K3 129.02(11) . .
C69 Zr2 K3 139.11(9) . .
C70 Zr2 K3 112.56(9) . .
C69 O6 Zr2 97.3(2) . .
C69 O6 K4 97.3(2) . .
Zr2 O6 K4 130.90(12) . .
C83 O7 Zr2 123.2(2) . .
C83 O7 K3 89.0(2) . .
Zr2 O7 K3 93.85(10) . .
C97 O8 Zr2 116.3(2) . .
C97 O8 K3 112.8(2) . .
Zr2 O8 K3 92.64(9) . .
C98 C66 C70 118.4(3) . .
C98 C66 C84 114.3(3) . .
C70 C66 C84 114.2(3) . .
C98 C66 Zr2 108.1(2) . .
C70 C66 Zr2 88.0(2) . .
C84 C66 Zr2 110.3(3) . .
C111 C67 Zr2 121.9(3) . .
C117 C68 Zr2 120.5(3) . .
O6 C69 C74 122.5(4) . .
O6 C69 C70 116.2(3) . .
C74 C69 C70 121.3(4) . .
O6 C69 Zr2 52.02(18) . .
C74 C69 Zr2 140.5(3) . .
C70 C69 Zr2 76.9(2) . .
O6 C69 K4 57.98(19) . .
C74 C69 K4 110.6(3) . .
C70 C69 K4 101.8(2) . .
Zr2 C69 K4 97.43(12) . .
C71 C70 C69 118.4(4) . .
C71 C70 C66 124.0(3) . .
C69 C70 C66 117.3(3) . .
C71 C70 Zr2 137.1(3) . .
C69 C70 Zr2 72.5(2) . .
C66 C70 Zr2 58.31(19) . .
C72 C71 C70 122.3(4) . .
C71 C72 C73 117.8(4) . .
C71 C72 C79 120.7(4) . .
C73 C72 C79 121.3(4) . .
C72 C73 C74 123.3(4) . .
C73 C74 C69 116.6(4) . .
C73 C74 C75 120.5(4) . .
C69 C74 C75 122.9(4) . .
C76 C75 C78 107.4(4) . .
C76 C75 C74 111.3(4) . .
C78 C75 C74 112.1(4) . .
C76 C75 C77 109.1(4) . .
C78 C75 C77 105.9(4) . .
C74 C75 C77 110.8(4) . .
C80 C79 C82 107.6(4) . .
C80 C79 C72 110.8(4) . .
C82 C79 C72 112.7(4) . .
C80 C79 C81 109.9(4) . .
C82 C79 C81 107.8(4) . .
C72 C79 C81 108.0(4) . .
O7 C83 C84 116.9(3) . .
O7 C83 C88 122.8(4) . .
C84 C83 C88 120.3(4) . .
O7 C83 K3 65.04(19) . .
C84 C83 K3 99.5(2) . .
C88 C83 K3 104.4(3) . .
C85 C84 C83 119.5(4) . .
C85 C84 C66 125.7(4) . .
C83 C84 C66 114.8(3) . .
C86 C85 C84 122.3(4) . .
C85 C86 C87 117.0(4) . .
C85 C86 C93 122.9(4) . .
C87 C86 C93 120.0(4) . .
C88 C87 C86 123.4(4) . .
C87 C88 C83 117.3(4) . .
C87 C88 C89 120.7(4) . .
C83 C88 C89 122.0(4) . .
C92 C89 C91 107.3(4) . .
C92 C89 C90 108.2(4) . .
C91 C89 C90 110.4(4) . .
C92 C89 C88 112.2(4) . .
C91 C89 C88 107.4(4) . .
C90 C89 C88 111.3(4) . .
C96 C93 C95 108.5(6) . .
C96 C93 C94 104.5(6) . .
C95 C93 C94 112.5(6) . .
C96 C93 C86 111.1(4) . .
C95 C93 C86 108.6(5) . .
C94 C93 C86 111.6(5) . .
O8 C97 C102 122.8(3) . .
O8 C97 C98 117.2(3) . .
C102 C97 C98 120.0(4) . .
O8 C97 K4 115.6(2) . .
C102 C97 K4 81.2(2) . .
C98 C97 K4 71.0(2) . .
O8 C97 K3 46.42(17) . .
C102 C97 K3 118.7(3) . .
C98 C97 K3 103.7(2) . .
K4 C97 K3 157.69(14) . .
C99 C98 C97 119.2(4) . .
C99 C98 C66 124.9(4) . .
C97 C98 C66 115.8(3) . .
C99 C98 K4 77.8(2) . .
C97 C98 K4 82.6(2) . .
C66 C98 K4 112.7(2) . .
C100 C99 C98 122.2(4) . .
C99 C100 C101 117.0(4) . .
C99 C100 C107 121.6(4) . .
C101 C100 C107 121.3(4) . .
C99 C100 K4 70.4(2) . .
C101 C100 K4 79.8(2) . .
C107 C100 K4 121.6(3) . .
C100 C101 C102 124.1(4) . .
C101 C102 C97 117.3(4) . .
C101 C102 C103 120.5(4) . .
C97 C102 C103 122.1(4) . .
C101 C102 K4 78.0(2) . .
C97 C102 K4 73.5(2) . .
C103 C102 K4 117.7(2) . .
C106 C103 C102 112.9(4) . .
C106 C103 C104 108.3(4) . .
C102 C103 C104 108.5(3) . .
C106 C103 C105 107.0(4) . .
C102 C103 C105 110.0(3) . .
C104 C103 C105 110.1(4) . .
C110 C107 C108 113.5(7) . .
C110 C107 C100 114.8(5) . .
C108 C107 C100 111.8(5) . .
C110 C107 C109 109.3(6) . .
C108 C107 C109 100.0(6) . .
C100 C107 C109 106.2(5) . .
C116 C111 C112 115.9(4) . .
C116 C111 C67 121.9(4) . .
C112 C111 C67 122.2(4) . .
C116 C111 K3 77.1(2) . 2_755
C112 C111 K3 76.1(3) . 2_755
C67 C111 K3 116.4(3) . 2_755
C113 C112 C111 121.9(5) . .
C113 C112 K3 77.9(3) . 2_755
C111 C112 K3 77.9(3) . 2_755
C112 C113 C114 120.4(5) . .
C112 C113 K3 76.6(3) . 2_755
C114 C113 K3 77.5(3) . 2_755
C115 C114 C113 119.0(5) . .
C115 C114 K3 77.9(3) . 2_755
C113 C114 K3 76.9(3) . 2_755
C114 C115 C116 120.7(5) . .
C114 C115 K3 76.9(3) . 2_755
C116 C115 K3 76.7(3) . 2_755
C115 C116 C111 122.1(5) . .
C115 C116 K3 77.8(3) . 2_755
C111 C116 K3 77.2(2) . 2_755
C122 C117 C118 116.2(4) . .
C122 C117 C68 122.8(4) . .
C118 C117 C68 121.0(4) . .
C122 C117 K3 79.9(3) . .
C118 C117 K3 82.2(3) . .
C68 C117 K3 104.9(3) . .
C119 C118 C117 121.1(5) . .
C120 C119 C118 121.2(5) . .
C120 C119 K3 81.0(3) . .
C118 C119 K3 70.0(3) . .
C119 C120 C121 119.2(5) . .
C119 C120 K3 76.1(3) . .
C121 C120 K3 72.8(3) . .
C120 C121 C122 120.5(5) . .
C120 C121 K3 83.9(3) . .
C122 C121 K3 70.6(3) . .
C117 C122 C121 121.7(5) . .
O8 K3 O7 70.50(8) . .
O8 K3 C117 67.16(11) . .
O7 K3 C117 77.35(10) . .
O8 K3 C83 79.67(9) . .
O7 K3 C83 25.95(9) . .
C117 K3 C83 103.26(11) . .
O8 K3 C112 111.54(11) . 2_745
O7 K3 C112 156.05(11) . 2_745
C117 K3 C112 126.11(13) . 2_745
C83 K3 C112 130.23(12) . 2_745
O8 K3 C113 98.07(12) . 2_745
O7 K3 C113 132.21(12) . 2_745
C117 K3 C113 142.33(14) . 2_745
C83 K3 C113 107.94(13) . 2_745
C112 K3 C113 25.48(13) 2_745 2_745
O8 K3 C114 105.75(12) . 2_745
O7 K3 C114 110.87(11) . 2_745
C117 K3 C114 167.35(14) . 2_745
C83 K3 C114 85.10(12) . 2_745
C112 K3 C114 45.18(13) 2_745 2_745
C113 K3 C114 25.63(14) 2_745 2_745
O8 K3 C116 149.39(12) . 2_745
O7 K3 C116 122.30(11) . 2_745
C117 K3 C116 139.39(13) . 2_745
C83 K3 C116 101.83(11) . 2_745
C112 K3 C116 44.70(12) 2_745 2_745
C113 K3 C116 52.00(14) 2_745 2_745
C114 K3 C116 44.82(14) 2_745 2_745
O8 K3 C111 137.16(11) . 2_745
O7 K3 C111 147.83(10) . 2_745
C117 K3 C111 124.05(12) . 2_745
C83 K3 C111 127.00(11) . 2_745
C112 K3 C111 25.99(12) 2_745 2_745
C113 K3 C111 45.69(13) 2_745 2_745
C114 K3 C111 53.52(13) 2_745 2_745
C116 K3 C111 25.76(11) 2_745 2_745
O8 K3 C115 129.14(12) . 2_745
O7 K3 C115 107.11(11) . 2_745
C117 K3 C115 163.69(14) . 2_745
C83 K3 C115 82.51(12) . 2_745
C112 K3 C115 52.07(13) 2_745 2_745
C113 K3 C115 44.44(14) 2_745 2_745
C114 K3 C115 25.12(14) 2_745 2_745
C116 K3 C115 25.46(13) 2_745 2_745
C111 K3 C115 45.58(12) 2_745 2_745
O8 K3 C121 91.01(11) . .
O7 K3 C121 121.33(11) . .
C117 K3 C121 44.80(12) . .
C83 K3 C121 147.07(12) . .
C112 K3 C121 82.61(13) 2_745 .
C113 K3 C121 104.60(14) 2_745 .
C114 K3 C121 127.79(13) 2_745 .
C116 K3 C121 102.00(12) 2_745 .
C111 K3 C121 80.52(12) 2_745 .
C115 K3 C121 125.90(13) 2_745 .
O8 K3 C119 111.18(11) . .
O7 K3 C119 93.54(12) . .
C117 K3 C119 44.07(13) . .
C83 K3 C119 113.47(13) . .
C112 K3 C119 107.01(14) 2_745 .
C113 K3 C119 132.44(15) 2_745 .
C114 K3 C119 140.86(14) 2_745 .
C116 K3 C119 96.41(14) 2_745 .
C111 K3 C119 89.60(13) 2_745 .
C115 K3 C119 119.62(14) 2_745 .
C121 K3 C119 41.25(14) . .
O9 K4 O10 82.11(13) . .
O9 K4 O6 150.34(13) . .
O10 K4 O6 106.97(10) . .
O9 K4 C98 144.86(14) . .
O10 K4 C98 100.81(12) . .
O6 K4 C98 62.63(10) . .
O9 K4 C97 132.79(13) . .
O10 K4 C97 126.72(12) . .
O6 K4 C97 64.24(9) . .
C98 K4 C97 26.42(10) . .
O9 K4 C100 99.79(13) . .
O10 K4 C100 88.16(12) . .
O6 K4 C100 108.52(10) . .
C98 K4 C100 45.88(11) . .
C97 K4 C100 52.66(10) . .
O9 K4 C69 152.47(13) . .
O10 K4 C69 82.91(11) . .
O6 K4 C69 24.73(9) . .
C98 K4 C69 61.08(11) . .
C97 K4 C69 74.33(11) . .
C100 K4 C69 102.68(11) . .
O9 K4 C102 107.53(13) . .
O10 K4 C102 132.56(12) . .
O6 K4 C102 87.33(10) . .
C98 K4 C102 45.75(10) . .
C97 K4 C102 25.31(10) . .
C100 K4 C102 44.78(11) . .
C69 K4 C102 99.63(10) . .
C123 O9 C126 108.4(5) . .
C123 O9 K4 123.0(4) . .
C126 O9 K4 124.0(4) . .
O9 C123 C124 108.5(6) . .
C123 C124 C125 104.2(6) . .
C126 C125 C124 104.3(7) . .
O9 C126 C125 104.2(6) . .
C130 O10 C127 104.9(4) . .
C130 O10 K4 122.8(3) . .
C127 O10 K4 131.9(3) . .
O10 C127 C128 105.9(5) . .
C129 C128 C127 104.1(4) . .
C128 C129 C130 104.1(5) . .
O10 C130 C129 106.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O2 2.081(3) .
Zr1 O3 2.113(3) .
Zr1 O1 2.202(3) .
Zr1 C1 2.308(4) .
Zr1 C3 2.356(4) .
Zr1 C2 2.382(4) .
Zr1 C32 2.765(4) .
Zr1 C33 2.833(4) .
Zr1 K1 3.6123(12) .
O1 C4 1.348(5) .
O1 K1 2.737(3) .
O2 C18 1.366(5) .
O2 K1 2.809(3) .
O3 C32 1.374(5) .
O3 K2 2.837(3) .
C1 C5 1.508(6) .
C1 C19 1.504(5) .
C1 C33 1.511(6) .
C2 C46 1.468(6) .
C3 C52 1.471(6) .
C4 C9 1.413(5) .
C4 C5 1.423(5) .
C4 K2 3.136(4) .
C4 K1 3.408(4) .
C5 C6 1.398(6) .
C5 K2 3.047(4) .
C6 C7 1.397(6) .
C6 K2 3.090(5) .
C7 C8 1.396(6) .
C7 C14 1.530(13) .
C7 C514 1.55(3) .
C7 K2 3.250(5) .
C8 C9 1.399(6) .
C8 K2 3.284(5) .
C9 C10 1.538(6) .
C9 K2 3.241(4) .
C10 C13 1.537(6) .
C10 C11 1.532(6) .
C10 C12 1.539(6) .
C14 C15 1.517(11) .
C14 C16 1.527(11) .
C14 C17 1.528(10) .
C514 C515 1.513(16) .
C514 C516 1.534(16) .
C514 C517 1.542(15) .
C18 C19 1.408(6) .
C18 C23 1.414(5) .
C18 K1 3.145(4) .
C19 C20 1.395(6) .
C20 C21 1.393(6) .
C21 C22 1.384(6) .
C21 C28 1.523(17) .
C21 C528 1.56(3) .
C22 C23 1.407(6) .
C23 C24 1.535(6) .
C24 C27 1.535(6) .
C24 C26 1.532(6) .
C24 C25 1.526(6) .
C28 C29 1.518(12) .
C28 C30 1.533(12) .
C28 C31 1.529(12) .
C528 C529 1.520(15) .
C528 C530 1.533(15) .
C528 C531 1.543(15) .
C32 C37 1.407(6) .
C32 C33 1.434(6) .
C32 K2 3.204(4) .
C33 C34 1.394(5) .
C34 C35 1.389(6) .
C35 C36 1.391(6) .
C35 C42 1.545(6) .
C36 C37 1.409(6) .
C37 C38 1.540(6) .
C38 C39 1.525(7) .
C38 C40 1.547(7) .
C38 C41 1.535(6) .
C42 C43 1.527(6) .
C42 C44 1.524(7) .
C42 C45 1.532(6) .
C46 C47 1.403(6) .
C46 C51 1.407(6) .
C46 K1 3.014(4) 2_645
C47 C48 1.377(7) .
C47 K1 3.097(5) 2_645
C48 C49 1.381(8) .
C48 K1 3.267(5) 2_645
C49 C50 1.384(8) .
C49 K1 3.357(5) 2_645
C50 C51 1.399(7) .
C50 K1 3.296(6) 2_645
C51 K1 3.133(5) 2_645
C52 C57 1.403(6) .
C52 C53 1.398(7) .
C52 K1 3.127(4) .
C53 C54 1.396(8) .
C54 C55 1.384(8) .
C54 K1 3.418(5) .
C55 C56 1.390(8) .
C55 K1 3.498(5) .
C56 C57 1.385(7) .
C56 K1 3.379(5) .
K1 C46 3.014(4) 2_655
K1 C47 3.097(5) 2_655
K1 C51 3.133(5) 2_655
K1 C48 3.267(5) 2_655
K1 C50 3.296(6) 2_655
K1 C49 3.357(5) 2_655
K2 O4 2.653(4) .
K2 O505 2.752(7) .
K2 O5 2.855(11) .
O4 C61 1.422(7) .
O4 C58 1.436(7) .
C58 C59 1.464(9) .
C59 C60 1.490(10) .
C60 C61 1.487(9) .
O5 C65 1.420(14) .
O5 C62 1.435(15) .
C62 C63 1.468(15) .
C63 C64 1.500(16) .
C64 C65 1.475(16) .
O505 C565 1.431(11) .
O505 C562 1.435(12) .
C562 C563 1.470(13) .
C563 C564 1.490(13) .
C564 C565 1.487(14) .
Zr2 O7 2.078(3) .
Zr2 O6 2.117(3) .
Zr2 O8 2.208(3) .
Zr2 C66 2.316(4) .
Zr2 C68 2.357(4) .
Zr2 C67 2.389(4) .
Zr2 C69 2.664(4) .
Zr2 C70 2.721(4) .
Zr2 K3 3.6169(11) .
O6 C69 1.371(5) .
O6 K4 2.779(3) .
O7 C83 1.363(5) .
O7 K3 2.825(3) .
O8 C97 1.353(5) .
O8 K3 2.765(3) .
C66 C98 1.501(5) .
C66 C70 1.510(6) .
C66 C84 1.514(5) .
C67 C111 1.467(6) .
C68 C117 1.464(6) .
C69 C74 1.412(6) .
C69 C70 1.420(5) .
C69 K4 3.251(4) .
C70 C71 1.397(5) .
C71 C72 1.386(6) .
C72 C73 1.398(6) .
C72 C79 1.535(6) .
C73 C74 1.415(6) .
C74 C75 1.542(6) .
C75 C76 1.529(6) .
C75 C78 1.544(6) .
C75 C77 1.550(7) .
C79 C80 1.531(7) .
C79 C82 1.531(7) .
C79 C81 1.541(6) .
C83 C84 1.404(6) .
C83 C88 1.408(6) .
C83 K3 3.115(4) .
C84 C85 1.385(5) .
C85 C86 1.381(6) .
C86 C87 1.400(6) .
C86 C93 1.540(6) .
C87 C88 1.395(6) .
C88 C89 1.551(6) .
C89 C92 1.535(6) .
C89 C91 1.525(7) .
C89 C90 1.531(7) .
C93 C96 1.523(8) .
C93 C95 1.530(10) .
C93 C94 1.519(9) .
C97 C102 1.415(6) .
C97 C98 1.424(5) .
C97 K4 3.175(4) .
C97 K3 3.518(4) .
C98 C99 1.405(6) .
C98 K4 3.026(4) .
C99 C100 1.388(6) .
C100 C101 1.399(6) .
C100 C107 1.541(6) .
C100 K4 3.227(4) .
C101 C102 1.404(6) .
C102 C103 1.536(6) .
C102 K4 3.272(4) .
C103 C106 1.522(6) .
C103 C104 1.532(6) .
C103 C105 1.537(6) .
C107 C110 1.440(9) .
C107 C108 1.487(10) .
C107 C109 1.590(10) .
C111 C116 1.405(6) .
C111 C112 1.412(6) .
C111 K3 3.152(4) 2_755
C112 C113 1.384(7) .
C112 K3 3.129(5) 2_755
C113 C114 1.397(7) .
C113 K3 3.146(5) 2_755
C114 C115 1.374(8) .
C114 K3 3.153(5) 2_755
C115 C116 1.392(7) .
C115 K3 3.165(5) 2_755
C116 K3 3.151(5) 2_755
C117 C122 1.407(7) .
C117 C118 1.414(7) .
C117 K3 3.076(4) .
C118 C119 1.398(7) .
C119 C120 1.368(8) .
C119 K3 3.403(5) .
C120 C121 1.380(8) .
C120 K3 3.462(5) .
C121 C122 1.398(7) .
C121 K3 3.325(5) .
K3 C112 3.129(5) 2_745
K3 C113 3.146(5) 2_745
K3 C114 3.153(5) 2_745
K3 C116 3.151(5) 2_745
K3 C111 3.152(4) 2_745
K3 C115 3.165(5) 2_745
K4 O9 2.661(4) .
K4 O10 2.763(4) .
O9 C123 1.404(8) .
O9 C126 1.439(7) .
C123 C124 1.436(9) .
C124 C125 1.524(11) .
C125 C126 1.434(10) .
O10 C130 1.418(7) .
O10 C127 1.432(6) .
C127 C128 1.524(8) .
C128 C129 1.521(8) .
C129 C130 1.507(8) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Zr1 O1 C4 C9 157.3(3) . .
K1 O1 C4 C9 -99.0(4) . .
Zr1 O1 C4 C5 -21.1(4) . .
K1 O1 C4 C5 82.6(4) . .
Zr1 O1 C4 K2 61.8(3) . .
K1 O1 C4 K2 165.48(12) . .
Zr1 O1 C4 K1 -103.7(2) . .
O1 C4 C5 C6 179.9(4) . .
C9 C4 C5 C6 1.5(6) . .
K2 C4 C5 C6 70.8(4) . .
K1 C4 C5 C6 -129.4(4) . .
O1 C4 C5 C1 0.1(5) . .
C9 C4 C5 C1 -178.3(4) . .
K2 C4 C5 C1 -109.1(3) . .
K1 C4 C5 C1 50.7(4) . .
O1 C4 C5 K2 109.2(3) . .
C9 C4 C5 K2 -69.3(4) . .
K1 C4 C5 K2 159.82(13) . .
C19 C1 C5 C6 75.6(5) . .
C33 C1 C5 C6 -58.3(5) . .
Zr1 C1 C5 C6 -161.2(3) . .
C19 C1 C5 C4 -104.5(4) . .
C33 C1 C5 C4 121.6(4) . .
Zr1 C1 C5 C4 18.7(4) . .
C19 C1 C5 K2 166.0(2) . .
C33 C1 C5 K2 32.1(4) . .
Zr1 C1 C5 K2 -70.8(2) . .
C4 C5 C6 C7 1.1(7) . .
C1 C5 C6 C7 -179.0(4) . .
K2 C5 C6 C7 72.8(4) . .
C4 C5 C6 K2 -71.7(3) . .
C1 C5 C6 K2 108.2(4) . .
C5 C6 C7 C8 -2.3(7) . .
K2 C6 C7 C8 66.0(4) . .
C5 C6 C7 C14 175.9(6) . .
K2 C6 C7 C14 -115.8(6) . .
C5 C6 C7 C514 176.7(10) . .
K2 C6 C7 C514 -115.1(10) . .
C5 C6 C7 K2 -68.3(4) . .
C6 C7 C8 C9 0.7(7) . .
C14 C7 C8 C9 -177.5(6) . .
C514 C7 C8 C9 -178.1(10) . .
K2 C7 C8 C9 62.3(4) . .
C6 C7 C8 K2 -61.6(4) . .
C14 C7 C8 K2 120.1(6) . .
C514 C7 C8 K2 119.6(10) . .
C7 C8 C9 C4 1.8(7) . .
K2 C8 C9 C4 64.4(3) . .
C7 C8 C9 C10 -176.5(4) . .
K2 C8 C9 C10 -114.0(4) . .
C7 C8 C9 K2 -62.5(5) . .
O1 C4 C9 C8 178.7(4) . .
C5 C4 C9 C8 -2.9(6) . .
K2 C4 C9 C8 -67.8(4) . .
K1 C4 C9 C8 121.1(4) . .
O1 C4 C9 C10 -2.9(6) . .
C5 C4 C9 C10 175.4(4) . .
K2 C4 C9 C10 110.5(4) . .
K1 C4 C9 C10 -60.5(4) . .
O1 C4 C9 K2 -113.4(4) . .
C5 C4 C9 K2 64.9(3) . .
K1 C4 C9 K2 -171.0(2) . .
C8 C9 C10 C13 -0.1(6) . .
C4 C9 C10 C13 -178.4(4) . .
K2 C9 C10 C13 -93.0(4) . .
C8 C9 C10 C11 -119.4(5) . .
C4 C9 C10 C11 62.3(5) . .
K2 C9 C10 C11 147.7(3) . .
C8 C9 C10 C12 119.4(5) . .
C4 C9 C10 C12 -58.9(5) . .
K2 C9 C10 C12 26.5(4) . .
C8 C7 C14 C15 -59.6(9) . .
C6 C7 C14 C15 122.2(7) . .
K2 C7 C14 C15 35.1(9) . .
C8 C7 C14 C16 60.2(9) . .
C6 C7 C14 C16 -117.9(7) . .
K2 C7 C14 C16 154.9(5) . .
C8 C7 C14 C17 179.8(7) . .
C6 C7 C14 C17 1.6(11) . .
K2 C7 C14 C17 -85.5(8) . .
C8 C7 C514 C515 -5.6(19) . .
C6 C7 C514 C515 175.6(12) . .
K2 C7 C514 C515 92.1(15) . .
C8 C7 C514 C516 115.7(12) . .
C6 C7 C514 C516 -63.2(15) . .
K2 C7 C514 C516 -146.7(10) . .
C8 C7 C514 C517 -128.6(13) . .
C6 C7 C514 C517 52.5(16) . .
K2 C7 C514 C517 -31.0(16) . .
Zr1 O2 C18 C19 9.9(5) . .
K1 O2 C18 C19 -85.6(3) . .
Zr1 O2 C18 C23 -171.4(3) . .
K1 O2 C18 C23 93.2(4) . .
Zr1 O2 C18 K1 95.5(2) . .
O2 C18 C19 C20 175.9(4) . .
C23 C18 C19 C20 -2.9(6) . .
K1 C18 C19 C20 111.8(4) . .
O2 C18 C19 C1 -7.8(5) . .
C23 C18 C19 C1 173.4(4) . .
K1 C18 C19 C1 -71.8(3) . .
C5 C1 C19 C20 -59.0(5) . .
C33 C1 C19 C20 75.3(5) . .
Zr1 C1 C19 C20 178.9(3) . .
C5 C1 C19 C18 124.9(4) . .
C33 C1 C19 C18 -100.8(4) . .
Zr1 C1 C19 C18 2.8(4) . .
C18 C19 C20 C21 1.9(6) . .
C1 C19 C20 C21 -174.0(4) . .
C19 C20 C21 C22 0.4(7) . .
C19 C20 C21 C28 175.2(6) . .
C19 C20 C21 C528 177.3(8) . .
C20 C21 C22 C23 -1.9(7) . .
C28 C21 C22 C23 -176.8(6) . .
C528 C21 C22 C23 -178.7(8) . .
C21 C22 C23 C18 1.0(7) . .
C21 C22 C23 C24 178.4(4) . .
O2 C18 C23 C22 -177.2(4) . .
C19 C18 C23 C22 1.5(6) . .
K1 C18 C23 C22 -108.8(4) . .
O2 C18 C23 C24 5.4(6) . .
C19 C18 C23 C24 -175.9(4) . .
K1 C18 C23 C24 73.8(4) . .
C22 C23 C24 C27 2.2(6) . .
C18 C23 C24 C27 179.4(4) . .
C22 C23 C24 C26 122.9(4) . .
C18 C23 C24 C26 -59.9(5) . .
C22 C23 C24 C25 -117.0(5) . .
C18 C23 C24 C25 60.3(5) . .
C22 C21 C28 C29 -57.5(10) . .
C20 C21 C28 C29 127.9(8) . .
C22 C21 C28 C30 61.7(9) . .
C20 C21 C28 C30 -113.0(8) . .
C22 C21 C28 C31 -177.8(7) . .
C20 C21 C28 C31 7.6(11) . .
C22 C21 C528 C529 -8.4(16) . .
C20 C21 C528 C529 174.9(10) . .
C22 C21 C528 C530 113.6(11) . .
C20 C21 C528 C530 -63.1(13) . .
C22 C21 C528 C531 -130.6(10) . .
C20 C21 C528 C531 52.7(13) . .
Zr1 O3 C32 C37 137.1(4) . .
K2 O3 C32 C37 -92.7(4) . .
Zr1 O3 C32 C33 -42.1(4) . .
K2 O3 C32 C33 88.1(3) . .
K2 O3 C32 Zr1 130.22(17) . .
Zr1 O3 C32 K2 -130.22(17) . .
O3 C32 C33 C34 173.0(3) . .
C37 C32 C33 C34 -6.2(6) . .
Zr1 C32 C33 C34 142.2(3) . .
K2 C32 C33 C34 -123.1(3) . .
O3 C32 C33 C1 -2.1(5) . .
C37 C32 C33 C1 178.7(4) . .
Zr1 C32 C33 C1 -32.8(3) . .
K2 C32 C33 C1 61.8(3) . .
O3 C32 C33 Zr1 30.7(3) . .
C37 C32 C33 Zr1 -148.5(4) . .
K2 C32 C33 Zr1 94.63(12) . .
C5 C1 C33 C34 112.7(4) . .
C19 C1 C33 C34 -20.9(6) . .
Zr1 C1 C33 C34 -135.2(4) . .
C5 C1 C33 C32 -72.6(5) . .
C19 C1 C33 C32 153.7(4) . .
Zr1 C1 C33 C32 39.5(4) . .
C5 C1 C33 Zr1 -112.1(3) . .
C19 C1 C33 Zr1 114.3(4) . .
C32 C33 C34 C35 3.2(6) . .
C1 C33 C34 C35 177.8(4) . .
Zr1 C33 C34 C35 101.9(5) . .
C33 C34 C35 C36 1.2(6) . .
C33 C34 C35 C42 177.4(4) . .
C34 C35 C36 C37 -2.9(6) . .
C42 C35 C36 C37 -178.9(4) . .
C35 C36 C37 C32 -0.1(6) . .
C35 C36 C37 C38 -178.3(4) . .
O3 C32 C37 C36 -174.4(4) . .
C33 C32 C37 C36 4.7(6) . .
Zr1 C32 C37 C36 -111.4(5) . .
K2 C32 C37 C36 118.1(3) . .
O3 C32 C37 C38 3.7(6) . .
C33 C32 C37 C38 -177.1(4) . .
Zr1 C32 C37 C38 66.7(7) . .
K2 C32 C37 C38 -63.7(5) . .
C36 C37 C38 C39 111.0(5) . .
C32 C37 C38 C39 -67.1(6) . .
C36 C37 C38 C40 -129.3(4) . .
C32 C37 C38 C40 52.6(6) . .
C36 C37 C38 C41 -9.1(6) . .
C32 C37 C38 C41 172.8(4) . .
C34 C35 C42 C43 -65.2(5) . .
C36 C35 C42 C43 110.7(5) . .
C34 C35 C42 C44 173.8(4) . .
C36 C35 C42 C44 -10.2(6) . .
C34 C35 C42 C45 54.4(5) . .
C36 C35 C42 C45 -129.6(5) . .
Zr1 C2 C46 C47 94.8(5) . .
Zr1 C2 C46 C51 -87.1(5) . .
Zr1 C2 C46 K1 -177.02(19) . 2_645
C51 C46 C47 C48 -4.0(7) . .
C2 C46 C47 C48 174.1(4) . .
K1 C46 C47 C48 71.6(5) 2_645 .
C51 C46 C47 K1 -75.7(3) . 2_645
C2 C46 C47 K1 102.5(4) . 2_645
C46 C47 C48 C49 1.5(8) . .
K1 C47 C48 C49 67.6(5) 2_645 .
C46 C47 C48 K1 -66.1(4) . 2_645
C47 C48 C49 C50 1.3(8) . .
K1 C48 C49 C50 63.1(5) 2_645 .
C47 C48 C49 K1 -61.8(4) . 2_645
C48 C49 C50 C51 -1.4(8) . .
K1 C49 C50 C51 61.1(5) 2_645 .
C48 C49 C50 K1 -62.5(5) . 2_645
C49 C50 C51 C46 -1.3(8) . .
K1 C50 C51 C46 64.7(4) 2_645 .
C49 C50 C51 K1 -66.0(5) . 2_645
C47 C46 C51 C50 3.9(7) . .
C2 C46 C51 C50 -174.3(4) . .
K1 C46 C51 C50 -70.9(4) 2_645 .
C47 C46 C51 K1 74.8(3) . 2_645
C2 C46 C51 K1 -103.4(4) . 2_645
Zr1 C3 C52 C57 100.6(4) . .
Zr1 C3 C52 C53 -76.2(5) . .
Zr1 C3 C52 K1 12.8(4) . .
C57 C52 C53 C54 -1.9(7) . .
C3 C52 C53 C54 175.1(4) . .
K1 C52 C53 C54 73.1(4) . .
C52 C53 C54 C55 0.8(8) . .
C52 C53 C54 K1 -66.6(4) . .
C53 C54 C55 C56 -0.1(8) . .
K1 C54 C55 C56 61.6(4) . .
C53 C54 C55 K1 -61.7(4) . .
C54 C55 C56 C57 0.6(7) . .
K1 C55 C56 C57 63.0(4) . .
C54 C55 C56 K1 -62.5(5) . .
C55 C56 C57 C52 -1.8(7) . .
K1 C56 C57 C52 67.6(4) . .
C53 C52 C57 C56 2.4(6) . .
C3 C52 C57 C56 -174.6(4) . .
K1 C52 C57 C56 -73.3(4) . .
C61 O4 C58 C59 27.8(8) . .
K2 O4 C58 C59 -158.4(5) . .
O4 C58 C59 C60 -11.1(10) . .
C58 C59 C60 C61 -8.6(10) . .
C58 O4 C61 C60 -33.1(8) . .
K2 O4 C61 C60 153.0(5) . .
C59 C60 C61 O4 25.4(9) . .
C65 O5 C62 C63 -30(3) . .
K2 O5 C62 C63 145.7(14) . .
O5 C62 C63 C64 29(3) . .
C62 C63 C64 C65 -18(3) . .
C62 O5 C65 C64 18(2) . .
K2 O5 C65 C64 -156.7(13) . .
C63 C64 C65 O5 0(2) . .
C565 O505 C562 C563 -29.8(19) . .
K2 O505 C562 C563 134.3(12) . .
O505 C562 C563 C564 10(2) . .
C562 C563 C564 C565 11.8(19) . .
C562 O505 C565 C564 36.6(16) . .
K2 O505 C565 C564 -124.3(10) . .
C563 C564 C565 O505 -29.6(16) . .
Zr2 O6 C69 C74 -131.6(4) . .
K4 O6 C69 C74 95.4(4) . .
Zr2 O6 C69 C70 45.3(4) . .
K4 O6 C69 C70 -87.7(3) . .
K4 O6 C69 Zr2 -132.98(16) . .
Zr2 O6 C69 K4 132.98(16) . .
O6 C69 C70 C71 -169.7(3) . .
C74 C69 C70 C71 7.2(6) . .
Zr2 C69 C70 C71 -134.6(3) . .
K4 C69 C70 C71 130.3(3) . .
O6 C69 C70 C66 3.4(5) . .
C74 C69 C70 C66 -179.6(4) . .
Zr2 C69 C70 C66 38.5(3) . .
K4 C69 C70 C66 -56.5(4) . .
O6 C69 C70 Zr2 -35.1(3) . .
C74 C69 C70 Zr2 141.8(4) . .
K4 C69 C70 Zr2 -95.00(13) . .
C98 C66 C70 C71 -122.0(4) . .
C84 C66 C70 C71 17.1(5) . .
Zr2 C66 C70 C71 128.5(4) . .
C98 C66 C70 C69 65.2(5) . .
C84 C66 C70 C69 -155.6(3) . .
Zr2 C66 C70 C69 -44.3(3) . .
C98 C66 C70 Zr2 109.5(3) . .
C84 C66 C70 Zr2 -111.3(3) . .
C69 C70 C71 C72 -3.1(6) . .
C66 C70 C71 C72 -175.8(4) . .
Zr2 C70 C71 C72 -97.6(5) . .
C70 C71 C72 C73 -1.7(6) . .
C70 C71 C72 C79 -177.3(4) . .
C71 C72 C73 C74 2.6(6) . .
C79 C72 C73 C74 178.3(4) . .
C72 C73 C74 C69 1.3(6) . .
C72 C73 C74 C75 179.4(4) . .
O6 C69 C74 C73 170.5(4) . .
C70 C69 C74 C73 -6.2(6) . .
Zr2 C69 C74 C73 102.5(5) . .
K4 C69 C74 C73 -125.1(3) . .
O6 C69 C74 C75 -7.5(6) . .
C70 C69 C74 C75 175.7(4) . .
Zr2 C69 C74 C75 -75.6(6) . .
K4 C69 C74 C75 56.8(4) . .
C73 C74 C75 C76 -105.9(5) . .
C69 C74 C75 C76 72.1(5) . .
C73 C74 C75 C78 14.4(6) . .
C69 C74 C75 C78 -167.6(4) . .
C73 C74 C75 C77 132.5(4) . .
C69 C74 C75 C77 -49.5(6) . .
C71 C72 C79 C80 -44.6(6) . .
C73 C72 C79 C80 139.9(4) . .
C71 C72 C79 C82 -165.2(4) . .
C73 C72 C79 C82 19.3(6) . .
C71 C72 C79 C81 75.8(5) . .
C73 C72 C79 C81 -99.7(5) . .
Zr2 O7 C83 C84 -5.7(5) . .
K3 O7 C83 C84 88.2(3) . .
Zr2 O7 C83 C88 174.6(3) . .
K3 O7 C83 C88 -91.4(4) . .
Zr2 O7 C83 K3 -93.9(2) . .
O7 C83 C84 C85 -174.2(4) . .
C88 C83 C84 C85 5.5(6) . .
K3 C83 C84 C85 -107.4(4) . .
O7 C83 C84 C66 7.2(5) . .
C88 C83 C84 C66 -173.1(4) . .
K3 C83 C84 C66 74.0(3) . .
C98 C66 C84 C85 54.1(5) . .
C70 C66 C84 C85 -86.7(5) . .
Zr2 C66 C84 C85 176.1(3) . .
C98 C66 C84 C83 -127.4(4) . .
C70 C66 C84 C83 91.7(4) . .
Zr2 C66 C84 C83 -5.5(4) . .
C83 C84 C85 C86 -2.4(6) . .
C66 C84 C85 C86 176.0(4) . .
C84 C85 C86 C87 -1.7(7) . .
C84 C85 C86 C93 -177.7(5) . .
C85 C86 C87 C88 3.0(7) . .
C93 C86 C87 C88 179.1(5) . .
C86 C87 C88 C83 0.0(7) . .
C86 C87 C88 C89 -177.7(4) . .
O7 C83 C88 C87 175.5(4) . .
C84 C83 C88 C87 -4.2(6) . .
K3 C83 C88 C87 106.1(4) . .
O7 C83 C88 C89 -6.9(6) . .
C84 C83 C88 C89 173.4(4) . .
K3 C83 C88 C89 -76.2(4) . .
C87 C88 C89 C92 -2.0(6) . .
C83 C88 C89 C92 -179.5(4) . .
C87 C88 C89 C91 115.7(5) . .
C83 C88 C89 C91 -61.9(5) . .
C87 C88 C89 C90 -123.3(5) . .
C83 C88 C89 C90 59.1(6) . .
C85 C86 C93 C96 -134.7(6) . .
C87 C86 C93 C96 49.4(7) . .
C85 C86 C93 C95 106.0(6) . .
C87 C86 C93 C95 -69.9(7) . .
C85 C86 C93 C94 -18.6(8) . .
C87 C86 C93 C94 165.5(6) . .
Zr2 O8 C97 C102 -154.6(3) . .
K3 O8 C97 C102 100.1(4) . .
Zr2 O8 C97 C98 22.3(4) . .
K3 O8 C97 C98 -83.0(3) . .
Zr2 O8 C97 K4 -58.4(3) . .
K3 O8 C97 K4 -163.75(11) . .
Zr2 O8 C97 K3 105.3(2) . .
O8 C97 C98 C99 178.7(3) . .
C102 C97 C98 C99 -4.3(6) . .
K4 C97 C98 C99 -71.6(3) . .
K3 C97 C98 C99 131.0(3) . .
O8 C97 C98 C66 2.0(5) . .
C102 C97 C98 C66 179.0(3) . .
K4 C97 C98 C66 111.7(3) . .
K3 C97 C98 C66 -45.8(4) . .
O8 C97 C98 K4 -109.7(3) . .
C102 C97 C98 K4 67.3(3) . .
K3 C97 C98 K4 -157.41(13) . .
C70 C66 C98 C99 62.9(5) . .
C84 C66 C98 C99 -76.1(5) . .
Zr2 C66 C98 C99 160.7(3) . .
C70 C66 C98 C97 -120.5(4) . .
C84 C66 C98 C97 100.4(4) . .
Zr2 C66 C98 C97 -22.7(4) . .
C70 C66 C98 K4 -27.8(4) . .
C84 C66 C98 K4 -166.9(2) . .
Zr2 C66 C98 K4 70.0(3) . .
C97 C98 C99 C100 0.8(6) . .
C66 C98 C99 C100 177.3(4) . .
K4 C98 C99 C100 -73.4(4) . .
C98 C99 C100 C101 1.9(6) . .
C98 C99 C100 C107 -175.5(4) . .
C98 C99 C100 K4 68.8(4) . .
C99 C100 C101 C102 -1.4(6) . .
C107 C100 C101 C102 176.0(5) . .
K4 C100 C101 C102 -63.1(4) . .
C100 C101 C102 C97 -1.9(6) . .
C100 C101 C102 C103 177.5(4) . .
C100 C101 C102 K4 62.2(4) . .
O8 C97 C102 C101 -178.5(4) . .
C98 C97 C102 C101 4.7(6) . .
K4 C97 C102 C101 66.7(3) . .
K3 C97 C102 C101 -124.1(3) . .
O8 C97 C102 C103 2.2(6) . .
C98 C97 C102 C103 -174.7(4) . .
K4 C97 C102 C103 -112.7(4) . .
K3 C97 C102 C103 56.6(4) . .
O8 C97 C102 K4 114.9(4) . .
C98 C97 C102 K4 -62.0(3) . .
K3 C97 C102 K4 169.3(2) . .
C101 C102 C103 C106 -1.0(6) . .
C97 C102 C103 C106 178.3(4) . .
K4 C102 C103 C106 91.1(4) . .
C101 C102 C103 C104 -121.1(4) . .
C97 C102 C103 C104 58.3(5) . .
K4 C102 C103 C104 -28.9(4) . .
C101 C102 C103 C105 118.4(4) . .
C97 C102 C103 C105 -62.3(5) . .
K4 C102 C103 C105 -149.4(3) . .
C99 C100 C107 C110 -178.3(6) . .
C101 C100 C107 C110 4.4(9) . .
K4 C100 C107 C110 -93.1(7) . .
C99 C100 C107 C108 -47.2(8) . .
C101 C100 C107 C108 135.5(6) . .
K4 C100 C107 C108 38.0(7) . .
C99 C100 C107 C109 60.9(7) . .
C101 C100 C107 C109 -116.4(6) . .
K4 C100 C107 C109 146.1(4) . .
Zr2 C67 C111 C116 -96.0(5) . .
Zr2 C67 C111 C112 83.4(5) . .
Zr2 C67 C111 K3 173.18(17) . 2_755
C116 C111 C112 C113 -0.6(7) . .
C67 C111 C112 C113 179.9(4) . .
K3 C111 C112 C113 67.3(4) 2_755 .
C116 C111 C112 K3 -67.9(4) . 2_755
C67 C111 C112 K3 112.6(4) . 2_755
C111 C112 C113 C114 -0.8(8) . .
K3 C112 C113 C114 66.5(4) 2_755 .
C111 C112 C113 K3 -67.3(4) . 2_755
C112 C113 C114 C115 2.0(7) . .
K3 C113 C114 C115 68.0(4) 2_755 .
C112 C113 C114 K3 -66.0(4) . 2_755
C113 C114 C115 C116 -1.8(7) . .
K3 C114 C115 C116 65.7(4) 2_755 .
C113 C114 C115 K3 -67.5(4) . 2_755
C114 C115 C116 C111 0.4(7) . .
K3 C115 C116 C111 66.2(4) 2_755 .
C114 C115 C116 K3 -65.8(4) . 2_755
C112 C111 C116 C115 0.8(7) . .
C67 C111 C116 C115 -179.7(4) . .
K3 C111 C116 C115 -66.6(4) 2_755 .
C112 C111 C116 K3 67.3(4) . 2_755
C67 C111 C116 K3 -113.2(4) . 2_755
Zr2 C68 C117 C122 -99.4(4) . .
Zr2 C68 C117 C118 77.8(5) . .
Zr2 C68 C117 K3 -11.9(4) . .
C122 C117 C118 C119 1.2(6) . .
C68 C117 C118 C119 -176.1(4) . .
K3 C117 C118 C119 -73.4(4) . .
C117 C118 C119 C120 0.6(7) . .
C117 C118 C119 K3 66.0(4) . .
C118 C119 C120 C121 -0.9(8) . .
K3 C119 C120 C121 -60.7(4) . .
C118 C119 C120 K3 59.9(4) . .
C119 C120 C121 C122 -0.7(7) . .
K3 C120 C121 C122 -63.2(4) . .
C119 C120 C121 K3 62.4(5) . .
C118 C117 C122 C121 -2.9(6) . .
C68 C117 C122 C121 174.5(4) . .
K3 C117 C122 C121 73.1(4) . .
C120 C121 C122 C117 2.7(7) . .
K3 C121 C122 C117 -67.5(4) . .
C126 O9 C123 C124 13.4(9) . .
K4 O9 C123 C124 170.2(6) . .
O9 C123 C124 C125 6.8(10) . .
C123 C124 C125 C126 -24.3(11) . .
C123 O9 C126 C125 -29.1(8) . .
K4 O9 C126 C125 174.4(5) . .
C124 C125 C126 O9 32.1(9) . .
C130 O10 C127 C128 36.6(7) . .
K4 O10 C127 C128 -150.3(4) . .
O10 C127 C128 C129 -21.2(7) . .
C127 C128 C129 C130 -1.0(7) . .
C127 O10 C130 C129 -37.6(7) . .
K4 O10 C130 C129 148.5(4) . .
C128 C129 C130 O10 23.3(7) . .
