#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:59:35 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188204 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/96/7039637.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_7039637
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         'C67 H104 K N O6 Si Zr, 0.5(C10 H8)'
_chemical_formula_sum            'C72 H108 K N O6 Si Zr'
_chemical_formula_weight         1242.00
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-05-09 deposited with the CCDC.
2016-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.033(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.946(13)
_cell_length_b                   14.776(4)
_cell_length_c                   20.070(5)
_cell_measurement_reflns_used    12335
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     14140(6)
_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 0.996
_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  0.0829
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            82629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.032
_diffrn_source                   'Rotationg Anode'
_exptl_absorpt_coefficient_mu    0.279
_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    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             5344
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     855
_refine_ls_number_reflns         16156
_refine_ls_number_restraints     519
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0997P)²+44.5895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.2371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9758
_reflns_number_total             16156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01848c2.cif
_cod_data_source_block           ydkr
_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_database_code               7039637
_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   0.949
_shelx_estimated_absorpt_t_max   0.967
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.14842(2) 0.21274(3) 0.57695(2) 0.03858(13) Uani 1 1 d . . . . .
O1 O 0.16446(6) 0.3366(2) 0.60993(14) 0.0418(7) Uani 1 1 d . . . . .
O2 O 0.15461(6) 0.2517(2) 0.47935(13) 0.0401(6) Uani 1 1 d . . . . .
O3 O 0.11995(6) 0.1928(2) 0.64426(14) 0.0448(7) Uani 1 1 d . . . . .
N1 N 0.18456(8) 0.1473(3) 0.63104(17) 0.0447(8) Uani 1 1 d . . . . .
C1 C 0.11175(9) 0.3124(3) 0.54385(19) 0.0377(9) Uani 1 1 d . . . . .
C2 C 0.15145(9) 0.4141(3) 0.5884(2) 0.0405(9) Uani 1 1 d . . . . .
C3 C 0.16477(9) 0.4995(3) 0.5962(2) 0.0446(10) Uani 1 1 d . . . . .
C4 C 0.14906(9) 0.5762(3) 0.5752(2) 0.0445(10) Uani 1 1 d . . . . .
H1 H 0.1577 0.6339 0.5812 0.053 Uiso 1 1 calc R U . . .
C5 C 0.12125(9) 0.5720(3) 0.5457(2) 0.0410(9) Uani 1 1 d . . . . .
C6 C 0.10936(9) 0.4863(3) 0.53562(19) 0.0388(9) Uani 1 1 d . . . . .
H2 H 0.0907 0.4816 0.5146 0.047 Uiso 1 1 calc R U . . .
C7 C 0.12394(8) 0.4067(3) 0.55546(18) 0.0357(8) Uani 1 1 d . . . . .
C8 C 0.19541(10) 0.5084(3) 0.6265(2) 0.0494(11) Uani 1 1 d . . . . .
C9 C 0.21442(10) 0.4536(4) 0.5839(3) 0.0553(12) Uani 1 1 d . . . . .
H95 H 0.2338 0.4564 0.6047 0.083 Uiso 1 1 calc R U . . .
H96 H 0.2133 0.4793 0.5387 0.083 Uiso 1 1 calc R U . . .
H97 H 0.2082 0.3905 0.5814 0.083 Uiso 1 1 calc R U . . .
C10 C 0.19914(11) 0.4743(4) 0.6982(2) 0.0590(13) Uani 1 1 d . . . . .
H98 H 0.1882 0.5121 0.7260 0.088 Uiso 1 1 calc R U . . .
H99 H 0.2190 0.4772 0.7155 0.088 Uiso 1 1 calc R U . . .
H100 H 0.1926 0.4115 0.6995 0.088 Uiso 1 1 calc R U . . .
C11 C 0.20603(11) 0.6075(4) 0.6282(3) 0.0680(15) Uani 1 1 d . . . . .
H101 H 0.1942 0.6446 0.6545 0.102 Uiso 1 1 calc R U . . .
H102 H 0.2051 0.6311 0.5824 0.102 Uiso 1 1 calc R U . . .
H103 H 0.2255 0.6095 0.6489 0.102 Uiso 1 1 calc R U . . .
C12 C 0.10534(10) 0.6597(3) 0.5260(2) 0.0524(12) Uani 1 1 d . . . . .
C13 C 0.12012(14) 0.7100(4) 0.4717(3) 0.0696(15) Uani 1 1 d . . . . .
H59 H 0.1202 0.6714 0.4320 0.104 Uiso 1 1 calc R U . . .
H60 H 0.1395 0.7241 0.4893 0.104 Uiso 1 1 calc R U . . .
H61 H 0.1101 0.7663 0.4594 0.104 Uiso 1 1 calc R U . . .
C14 C 0.10580(15) 0.7230(4) 0.5861(3) 0.0766(18) Uani 1 1 d . . . . .
H62 H 0.0966 0.7802 0.5722 0.115 Uiso 1 1 calc R U . . .
H63 H 0.1253 0.7348 0.6041 0.115 Uiso 1 1 calc R U . . .
H64 H 0.0958 0.6947 0.6208 0.115 Uiso 1 1 calc R U . . .
C15 C 0.07559(12) 0.6438(4) 0.4975(4) 0.0808(19) Uani 1 1 d . . . . .
H65 H 0.0753 0.6053 0.4577 0.121 Uiso 1 1 calc R U . . .
H66 H 0.0666 0.7019 0.4851 0.121 Uiso 1 1 calc R U . . .
H67 H 0.0654 0.6138 0.5311 0.121 Uiso 1 1 calc R U . . .
C16 C 0.13069(9) 0.2671(3) 0.43834(19) 0.0380(9) Uani 1 1 d . . . . .
C17 C 0.12970(9) 0.2557(3) 0.3682(2) 0.0409(9) Uani 1 1 d . . . . .
C18 C 0.10293(10) 0.2568(3) 0.3325(2) 0.0475(11) Uani 1 1 d . . . . .
H3 H 0.1016 0.2496 0.2852 0.057 Uiso 1 1 calc R U . . .
C19 C 0.07827(10) 0.2680(3) 0.3622(2) 0.0492(11) Uani 1 1 d . . . . .
C20 C 0.08097(9) 0.2875(3) 0.4308(2) 0.0414(9) Uani 1 1 d . . . . .
H4 H 0.0644 0.2988 0.4517 0.050 Uiso 1 1 calc R U . . .
C21 C 0.10649(8) 0.2914(3) 0.46957(19) 0.0355(8) Uani 1 1 d . . . . .
C22 C 0.15608(10) 0.2385(3) 0.3321(2) 0.0471(10) Uani 1 1 d . . . . .
C23 C 0.17838(11) 0.3103(4) 0.3493(3) 0.0560(12) Uani 1 1 d . . . . .
H104 H 0.1708 0.3699 0.3358 0.084 Uiso 1 1 calc R U . . .
H105 H 0.1948 0.2973 0.3255 0.084 Uiso 1 1 calc R U . . .
H106 H 0.1839 0.3099 0.3977 0.084 Uiso 1 1 calc R U . . .
C24 C 0.14953(13) 0.2422(4) 0.2551(2) 0.0646(14) Uani 1 1 d . . . . .
H107 H 0.1409 0.3005 0.2421 0.097 Uiso 1 1 calc R U . . .
H108 H 0.1366 0.1931 0.2403 0.097 Uiso 1 1 calc R U . . .
H109 H 0.1670 0.2352 0.2341 0.097 Uiso 1 1 calc R U . . .
C25 C 0.16907(11) 0.1456(3) 0.3502(3) 0.0577(13) Uani 1 1 d . . . . .
H110 H 0.1861 0.1377 0.3277 0.087 Uiso 1 1 calc R U . . .
H111 H 0.1556 0.0979 0.3358 0.087 Uiso 1 1 calc R U . . .
H112 H 0.1739 0.1419 0.3988 0.087 Uiso 1 1 calc R U . . .
C26 C 0.04953(11) 0.2579(4) 0.3225(3) 0.0610(14) Uani 1 1 d . . . . .
C27 C 0.03070(13) 0.3357(5) 0.3354(3) 0.090(2) Uani 1 1 d . . . . .
H68 H 0.0266 0.3343 0.3822 0.135 Uiso 1 1 calc R U . . .
H69 H 0.0131 0.3307 0.3059 0.135 Uiso 1 1 calc R U . . .
H70 H 0.0400 0.3928 0.3265 0.135 Uiso 1 1 calc R U . . .
C28 C 0.05132(14) 0.2528(7) 0.2467(3) 0.109(3) Uani 1 1 d . . . . .
H71 H 0.0325 0.2438 0.2235 0.164 Uiso 1 1 calc R U . . .
H72 H 0.0634 0.2022 0.2369 0.164 Uiso 1 1 calc R U . . .
H73 H 0.0592 0.3094 0.2314 0.164 Uiso 1 1 calc R U . . .
C29 C 0.03663(15) 0.1704(6) 0.3443(5) 0.115(3) Uani 1 1 d . . . . .
H74 H 0.0337 0.1744 0.3918 0.172 Uiso 1 1 calc R U . . .
H75 H 0.0493 0.1198 0.3375 0.172 Uiso 1 1 calc R U . . .
H76 H 0.0186 0.1605 0.3176 0.172 Uiso 1 1 calc R U . . .
C30 C 0.09412(9) 0.2316(3) 0.6390(2) 0.0454(10) Uani 1 1 d . . . . .
C31 C 0.07402(11) 0.2113(4) 0.6832(2) 0.0538(12) Uani 1 1 d . . . . .
C32 C 0.04831(11) 0.2551(4) 0.6725(3) 0.0610(13) Uani 1 1 d . . . . .
H5 H 0.0346 0.2418 0.7020 0.073 Uiso 1 1 calc R U . . .
C33 C 0.04140(10) 0.3177(4) 0.6211(3) 0.0563(12) Uani 1 1 d . . . . .
C34 C 0.06198(9) 0.3364(3) 0.5797(2) 0.0448(10) Uani 1 1 d . . . . .
H6 H 0.0581 0.3801 0.5452 0.054 Uiso 1 1 calc R U . . .
C35 C 0.08796(9) 0.2943(3) 0.5863(2) 0.0409(9) Uani 1 1 d . . . . .
C36 C 0.08091(12) 0.1485(4) 0.7441(3) 0.0663(15) Uani 1 1 d . . . . .
C37 C 0.10455(18) 0.1917(5) 0.7908(3) 0.097(2) Uani 1 1 d . . . . .
H77 H 0.1203 0.2061 0.7653 0.146 Uiso 1 1 calc R U . . .
H78 H 0.1107 0.1493 0.8269 0.146 Uiso 1 1 calc R U . . .
H79 H 0.0977 0.2474 0.8100 0.146 Uiso 1 1 calc R U . . .
C38 C 0.09003(13) 0.0545(4) 0.7221(3) 0.0692(16) Uani 1 1 d . . . . .
H80 H 0.0753 0.0287 0.6900 0.104 Uiso 1 1 calc R U . . .
H81 H 0.0931 0.0148 0.7613 0.104 Uiso 1 1 calc R U . . .
H82 H 0.1075 0.0598 0.7009 0.104 Uiso 1 1 calc R U . . .
C39 C 0.05569(16) 0.1335(6) 0.7834(4) 0.111(3) Uani 1 1 d . . . . .
H83 H 0.0505 0.1909 0.8032 0.166 Uiso 1 1 calc R U . . .
H84 H 0.0605 0.0891 0.8190 0.166 Uiso 1 1 calc R U . . .
H85 H 0.0398 0.1109 0.7531 0.166 Uiso 1 1 calc R U . . .
C40 C 0.01342(12) 0.3688(5) 0.6134(4) 0.0856(17) Uani 1 1 d . U . . .
C41 C 0.01738(17) 0.4592(6) 0.6460(6) 0.139(3) Uani 1 1 d . U . . .
H86 H -0.0001 0.4937 0.6388 0.209 Uiso 1 1 calc R U . . .
H87 H 0.0323 0.4921 0.6264 0.209 Uiso 1 1 calc R U . . .
H88 H 0.0226 0.4513 0.6942 0.209 Uiso 1 1 calc R U . . .
C42 C -0.00956(12) 0.3171(5) 0.6425(3) 0.0857(19) Uani 1 1 d . U . . .
H89 H -0.0046 0.3090 0.6907 0.129 Uiso 1 1 calc R U . . .
H90 H -0.0118 0.2578 0.6208 0.129 Uiso 1 1 calc R U . . .
H91 H -0.0272 0.3510 0.6348 0.129 Uiso 1 1 calc R U . . .
C43 C 0.00308(14) 0.3829(7) 0.5385(4) 0.121(3) Uani 1 1 d . U . . .
H92 H 0.0023 0.3243 0.5154 0.182 Uiso 1 1 calc R U . . .
H93 H 0.0161 0.4231 0.5182 0.182 Uiso 1 1 calc R U . . .
H94 H -0.0157 0.4101 0.5344 0.182 Uiso 1 1 calc R U . . .
Si1 Si 0.20429(3) 0.16415(10) 0.70609(7) 0.0554(4) Uani 1 1 d . . . . .
C44 C 0.21549(13) 0.0553(4) 0.7496(3) 0.0700(16) Uani 1 1 d . . . . .
H41 H 0.1991 0.0259 0.7657 0.105 Uiso 1 1 calc R U . . .
H42 H 0.2294 0.0683 0.7877 0.105 Uiso 1 1 calc R U . . .
H43 H 0.2237 0.0151 0.7182 0.105 Uiso 1 1 calc R U . . .
C45 C 0.23744(13) 0.2296(5) 0.6987(3) 0.0778(18) Uani 1 1 d . . . . .
H44 H 0.2502 0.1932 0.6744 0.117 Uiso 1 1 calc R U . . .
H45 H 0.2465 0.2436 0.7436 0.117 Uiso 1 1 calc R U . . .
H46 H 0.2329 0.2860 0.6743 0.117 Uiso 1 1 calc R U . . .
C46 C 0.18279(14) 0.2285(4) 0.7610(3) 0.0746(18) Uani 1 1 d . . . . .
H47 H 0.1741 0.2802 0.7362 0.112 Uiso 1 1 calc R U . . .
H48 H 0.1947 0.2502 0.8003 0.112 Uiso 1 1 calc R U . . .
H49 H 0.1681 0.1891 0.7754 0.112 Uiso 1 1 calc R U . . .
C47 C 0.18966(9) 0.0753(3) 0.5868(2) 0.0409(9) Uani 1 1 d . . . . .
C48 C 0.20597(9) 0.0891(3) 0.5329(2) 0.0444(10) Uani 1 1 d . . . . .
C49 C 0.20898(10) 0.0189(4) 0.4882(2) 0.0555(12) Uani 1 1 d . . . . .
H7 H 0.2197 0.0292 0.4517 0.067 Uiso 1 1 calc R U . . .
C50 C 0.19706(12) -0.0655(4) 0.4946(3) 0.0611(13) Uani 1 1 d . . . . .
C51 C 0.18147(11) -0.0782(4) 0.5483(3) 0.0601(13) Uani 1 1 d . . . . .
H8 H 0.1733 -0.1359 0.5539 0.072 Uiso 1 1 calc R U . . .
C52 C 0.17721(10) -0.0111(3) 0.5939(2) 0.0467(10) Uani 1 1 d . . . . .
C53 C 0.21982(10) 0.1787(3) 0.5225(3) 0.0513(11) Uani 1 1 d . . . . .
H50 H 0.2325 0.1939 0.5625 0.077 Uiso 1 1 calc R U . . .
H51 H 0.2055 0.2257 0.5147 0.077 Uiso 1 1 calc R U . . .
H52 H 0.2305 0.1747 0.4837 0.077 Uiso 1 1 calc R U . . .
C54 C 0.15896(11) -0.0298(4) 0.6484(3) 0.0636(14) Uani 1 1 d . . . . .
H53 H 0.1431 -0.0677 0.6308 0.095 Uiso 1 1 calc R U . . .
H54 H 0.1519 0.0275 0.6647 0.095 Uiso 1 1 calc R U . . .
H55 H 0.1699 -0.0613 0.6853 0.095 Uiso 1 1 calc R U . . .
C55 C 0.19992(16) -0.1390(5) 0.4437(4) 0.100(2) Uani 1 1 d . . . . .
H56 H 0.2011 -0.1980 0.4662 0.150 Uiso 1 1 calc R U . . .
H57 H 0.2170 -0.1288 0.4217 0.150 Uiso 1 1 calc R U . . .
H58 H 0.1835 -0.1381 0.4101 0.150 Uiso 1 1 calc R U . . .
O4 O 0.1206(9) 0.103(4) 0.521(2) 0.031(5) Uani 0.173(11) 1 d D U P A 1
C56 C 0.1294(5) 0.043(3) 0.470(2) 0.038(5) Uani 0.173(11) 1 d D U P A 1
H56A H 0.1370 -0.0144 0.4896 0.045 Uiso 0.173(11) 1 calc R U P A 1
H56B H 0.1436 0.0723 0.4449 0.045 Uiso 0.173(11) 1 calc R U P A 1
C57 C 0.1025(4) 0.0285(17) 0.4267(10) 0.040(5) Uani 0.173(11) 1 d D U P A 1
H57A H 0.0983 0.0806 0.3963 0.048 Uiso 0.173(11) 1 calc R U P A 1
H57B H 0.1035 -0.0270 0.3995 0.048 Uiso 0.173(11) 1 calc R U P A 1
C58 C 0.0810(5) 0.019(2) 0.4728(14) 0.041(5) Uani 0.173(11) 1 d D U P A 1
H58A H 0.0796 -0.0437 0.4886 0.049 Uiso 0.173(11) 1 calc R U P A 1
H58B H 0.0624 0.0393 0.4516 0.049 Uiso 0.173(11) 1 calc R U P A 1
C59 C 0.0917(9) 0.082(3) 0.5294(17) 0.032(5) Uani 0.173(11) 1 d D U P A 1
H59A H 0.0804 0.1379 0.5280 0.039 Uiso 0.173(11) 1 calc R U P A 1
H59B H 0.0905 0.0518 0.5731 0.039 Uiso 0.173(11) 1 calc R U P A 1
O504 O 0.1229(2) 0.0950(9) 0.5247(6) 0.050(2) Uani 0.827(11) 1 d D U P A 2
C556 C 0.12935(18) 0.0530(8) 0.4627(5) 0.058(2) Uani 0.827(11) 1 d D U P A 2
H55A H 0.1496 0.0396 0.4639 0.070 Uiso 0.827(11) 1 calc R U P A 2
H55B H 0.1236 0.0921 0.4237 0.070 Uiso 0.827(11) 1 calc R U P A 2
C557 C 0.11241(15) -0.0319(5) 0.4605(4) 0.0674(19) Uani 0.827(11) 1 d D U P A 2
H55C H 0.1093 -0.0561 0.4143 0.081 Uiso 0.827(11) 1 calc R U P A 2
H55D H 0.1218 -0.0787 0.4902 0.081 Uiso 0.827(11) 1 calc R U P A 2
C558 C 0.08583(17) -0.0039(6) 0.4844(5) 0.074(2) Uani 0.827(11) 1 d D U P A 2
H55E H 0.0767 -0.0552 0.5053 0.088 Uiso 0.827(11) 1 calc R U P A 2
H55F H 0.0728 0.0204 0.4472 0.088 Uiso 0.827(11) 1 calc R U P A 2
C559 C 0.0945(3) 0.0680(8) 0.5347(5) 0.061(3) Uani 0.827(11) 1 d D U P A 2
H55G H 0.0816 0.1205 0.5284 0.073 Uiso 0.827(11) 1 calc R U P A 2
H55H H 0.0939 0.0443 0.5807 0.073 Uiso 0.827(11) 1 calc R U P A 2
K1 K 0.15360(3) 0.45817(8) 0.43942(6) 0.0625(3) Uani 1 1 d . . . . .
O5 O 0.20010(8) 0.5284(2) 0.4038(2) 0.0655(10) Uani 1 1 d D . . . .
C60 C 0.20238(11) 0.6227(4) 0.4199(3) 0.0677(15) Uani 1 1 d D . . . .
H17 H 0.1956 0.6347 0.4640 0.081 Uiso 1 1 calc R U . . .
H18 H 0.1912 0.6594 0.3855 0.081 Uiso 1 1 calc R U . . .
C61 C 0.23324(12) 0.6452(4) 0.4217(3) 0.0754(17) Uani 1 1 d D . . . .
H19 H 0.2360 0.7085 0.4074 0.090 Uiso 1 1 calc R U . . .
H20 H 0.2430 0.6364 0.4672 0.090 Uiso 1 1 calc R U . . .
C62 C 0.24357(12) 0.5800(4) 0.3732(3) 0.0667(14) Uani 1 1 d D . . . .
H21 H 0.2639 0.5680 0.3838 0.080 Uiso 1 1 calc R U . . .
H22 H 0.2401 0.6026 0.3266 0.080 Uiso 1 1 calc R U . . .
C63 C 0.22632(11) 0.4961(4) 0.3835(3) 0.0628(13) Uani 1 1 d D . . . .
H23 H 0.2231 0.4609 0.3414 0.075 Uiso 1 1 calc R U . . .
H24 H 0.2360 0.4570 0.4186 0.075 Uiso 1 1 calc R U . . .
O6 O 0.1226(4) 0.5291(16) 0.3449(7) 0.078(2) Uani 0.484(12) 1 d D U P B 1
C64 C 0.1379(3) 0.5816(11) 0.3005(7) 0.081(2) Uani 0.484(12) 1 d D U P B 1
H25 H 0.1574 0.5597 0.3003 0.097 Uiso 0.484(12) 1 calc R U P B 1
H26 H 0.1381 0.6467 0.3122 0.097 Uiso 0.484(12) 1 calc R U P B 1
C65 C 0.1210(3) 0.5638(13) 0.2358(6) 0.090(3) Uani 0.484(12) 1 d D U P B 1
H27 H 0.1202 0.6195 0.2082 0.108 Uiso 0.484(12) 1 calc R U P B 1
H28 H 0.1302 0.5161 0.2113 0.108 Uiso 0.484(12) 1 calc R U P B 1
C66 C 0.0928(3) 0.5357(14) 0.2442(7) 0.094(2) Uani 0.484(12) 1 d D U P B 1
H29 H 0.0882 0.4773 0.2213 0.113 Uiso 0.484(12) 1 calc R U P B 1
H30 H 0.0790 0.5818 0.2266 0.113 Uiso 0.484(12) 1 calc R U P B 1
C67 C 0.0935(4) 0.5261(16) 0.3196(7) 0.084(2) Uani 0.484(12) 1 d D U P B 1
H31 H 0.0831 0.5763 0.3385 0.100 Uiso 0.484(12) 1 calc R U P B 1
H32 H 0.0850 0.4680 0.3314 0.100 Uiso 0.484(12) 1 calc R U P B 1
O506 O 0.1216(3) 0.5411(15) 0.3376(6) 0.077(2) Uani 0.516(12) 1 d D U P B 2
C564 C 0.1318(3) 0.5555(11) 0.2737(7) 0.084(2) Uani 0.516(12) 1 d D U P B 2
H33 H 0.1507 0.5286 0.2729 0.101 Uiso 0.516(12) 1 calc R U P B 2
H34 H 0.1328 0.6209 0.2638 0.101 Uiso 0.516(12) 1 calc R U P B 2
C565 C 0.1113(3) 0.5102(13) 0.2245(6) 0.097(3) Uani 0.516(12) 1 d D U P B 2
H35 H 0.1060 0.5518 0.1866 0.117 Uiso 0.516(12) 1 calc R U P B 2
H36 H 0.1201 0.4559 0.2066 0.117 Uiso 0.516(12) 1 calc R U P B 2
C566 C 0.0876(3) 0.4851(12) 0.2537(6) 0.094(3) Uani 0.516(12) 1 d D U P B 2
H37 H 0.0840 0.4195 0.2475 0.113 Uiso 0.516(12) 1 calc R U P B 2
H38 H 0.0710 0.5190 0.2335 0.113 Uiso 0.516(12) 1 calc R U P B 2
C567 C 0.0936(3) 0.5075(15) 0.3272(7) 0.083(2) Uani 0.516(12) 1 d D U P B 2
H39 H 0.0803 0.5537 0.3401 0.099 Uiso 0.516(12) 1 calc R U P B 2
H40 H 0.0917 0.4526 0.3547 0.099 Uiso 0.516(12) 1 calc R U P B 2
C71 C -0.0007(3) 1.1219(9) 0.5059(6) 0.154(3) Uani 1 1 d . U . . .
H113 H 0.0079 1.1681 0.5339 0.185 Uiso 1 1 calc R U . . .
C72 C 0.0051(2) 1.0306(8) 0.5205(6) 0.133(3) Uani 1 1 d . U . . .
C73 C 0.0225(2) 1.0144(9) 0.5807(6) 0.147(3) Uani 1 1 d . U . . .
H114 H 0.0283 1.0619 0.6109 0.177 Uiso 1 1 calc R U . . .
C74 C 0.0308(2) 0.9251(9) 0.5934(6) 0.153(3) Uani 1 1 d . U . . .
H115 H 0.0440 0.9117 0.6308 0.184 Uiso 1 1 calc R U . . .
C75 C 0.0198(3) 0.8549(10) 0.5516(7) 0.165(4) Uani 1 1 d . U . . .
H116 H 0.0248 0.7937 0.5611 0.199 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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 '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
O3 Zr1 O1 99.69(12) . .
O3 Zr1 O2 146.11(11) . .
O1 Zr1 O2 88.34(11) . .
O3 Zr1 N1 99.15(13) . .
O1 Zr1 N1 89.07(13) . .
O2 Zr1 N1 113.95(12) . .
O3 Zr1 O504 80.4(3) . .
O1 Zr1 O504 166.5(4) . .
O2 Zr1 O504 84.4(4) . .
N1 Zr1 O504 104.3(4) . .
O3 Zr1 O4 80.0(12) . .
O1 Zr1 O4 162.2(16) . .
O2 Zr1 O4 82.6(14) . .
N1 Zr1 O4 108.6(15) . .
O3 Zr1 C1 75.13(13) . .
O1 Zr1 C1 77.07(13) . .
O2 Zr1 C1 74.73(13) . .
N1 Zr1 C1 163.67(14) . .
O504 Zr1 C1 89.9(4) . .
O4 Zr1 C1 85.8(15) . .
O3 Zr1 C47 111.22(12) . .
O1 Zr1 C47 112.33(12) . .
O2 Zr1 C47 95.51(12) . .
N1 Zr1 C47 29.56(12) . .
O504 Zr1 C47 79.8(3) . .
O4 Zr1 C47 83.9(14) . .
C1 Zr1 C47 166.62(13) . .
C2 O1 Zr1 120.2(2) . .
C16 O2 Zr1 114.8(2) . .
C16 O2 K1 72.2(2) . .
Zr1 O2 K1 120.30(12) . .
C30 O3 Zr1 123.7(3) . .
C47 N1 Si1 122.9(3) . .
C47 N1 Zr1 101.6(2) . .
Si1 N1 Zr1 135.5(2) . .
C35 C1 C21 117.3(3) . .
C35 C1 C7 112.0(3) . .
C21 C1 C7 111.1(3) . .
C35 C1 Zr1 108.5(3) . .
C21 C1 Zr1 101.1(3) . .
C7 C1 Zr1 105.6(2) . .
O1 C2 C3 122.1(4) . .
O1 C2 C7 117.3(4) . .
C3 C2 C7 120.5(4) . .
O1 C2 K1 115.4(3) . .
C3 C2 K1 81.8(3) . .
C7 C2 K1 71.8(2) . .
C4 C3 C2 117.8(4) . .
C4 C3 C8 120.8(4) . .
C2 C3 C8 121.4(4) . .
C4 C3 K1 80.2(2) . .
C2 C3 K1 72.2(2) . .
C8 C3 K1 117.4(3) . .
C3 C4 C5 123.3(4) . .
C3 C4 K1 74.8(2) . .
C5 C4 K1 76.6(2) . .
C6 C5 C4 117.2(4) . .
C6 C5 C12 123.0(4) . .
C4 C5 C12 119.7(4) . .
C6 C5 K1 69.5(2) . .
C4 C5 K1 78.5(2) . .
C12 C5 K1 121.9(3) . .
C5 C6 C7 122.4(4) . .
C5 C6 K1 85.1(3) . .
C7 C6 K1 72.9(2) . .
C6 C7 C2 118.6(4) . .
C6 C7 C1 123.5(3) . .
C2 C7 C1 117.9(4) . .
C6 C7 K1 80.0(2) . .
C2 C7 K1 81.1(2) . .
C1 C7 K1 108.9(2) . .
C10 C8 C3 111.1(4) . .
C10 C8 C9 109.5(4) . .
C3 C8 C9 109.4(4) . .
C10 C8 C11 106.7(4) . .
C3 C8 C11 112.9(4) . .
C9 C8 C11 107.3(4) . .
C15 C12 C14 109.4(5) . .
C15 C12 C5 113.1(4) . .
C14 C12 C5 110.3(4) . .
C15 C12 C13 107.1(5) . .
C14 C12 C13 107.1(5) . .
C5 C12 C13 109.5(4) . .
O2 C16 C17 121.4(4) . .
O2 C16 C21 116.8(3) . .
C17 C16 C21 121.7(4) . .
O2 C16 K1 82.5(2) . .
C17 C16 K1 95.3(3) . .
C21 C16 K1 94.2(3) . .
C18 C17 C16 116.1(4) . .
C18 C17 C22 120.9(4) . .
C16 C17 C22 123.0(4) . .
C18 C17 K1 116.5(3) . .
C16 C17 K1 60.7(2) . .
C22 C17 K1 94.8(3) . .
C19 C18 C17 123.8(4) . .
C18 C19 C20 116.9(4) . .
C18 C19 C26 121.8(4) . .
C20 C19 C26 121.3(4) . .
C21 C20 C19 123.2(4) . .
C20 C21 C16 117.2(4) . .
C20 C21 C1 127.5(4) . .
C16 C21 C1 115.2(3) . .
C20 C21 K1 119.3(3) . .
C16 C21 K1 61.4(2) . .
C1 C21 K1 88.9(2) . .
C23 C22 C25 108.2(4) . .
C23 C22 C17 111.7(4) . .
C25 C22 C17 111.6(4) . .
C23 C22 C24 105.5(4) . .
C25 C22 C24 107.7(4) . .
C17 C22 C24 111.9(4) . .
C27 C26 C29 109.4(6) . .
C27 C26 C19 111.2(5) . .
C29 C26 C19 107.8(5) . .
C27 C26 C28 107.7(5) . .
C29 C26 C28 108.1(6) . .
C19 C26 C28 112.4(5) . .
O3 C30 C31 122.7(4) . .
O3 C30 C35 116.9(4) . .
C31 C30 C35 120.5(4) . .
C32 C31 C30 117.3(4) . .
C32 C31 C36 121.0(4) . .
C30 C31 C36 121.5(4) . .
C31 C32 C33 124.0(5) . .
C34 C33 C32 116.5(5) . .
C34 C33 C40 120.8(5) . .
C32 C33 C40 122.5(5) . .
C33 C34 C35 122.9(4) . .
C34 C35 C30 118.7(4) . .
C34 C35 C1 126.0(4) . .
C30 C35 C1 115.2(4) . .
C39 C36 C37 108.6(6) . .
C39 C36 C38 106.4(5) . .
C37 C36 C38 109.8(5) . .
C39 C36 C31 112.4(5) . .
C37 C36 C31 108.5(5) . .
C38 C36 C31 111.1(4) . .
C41 C40 C42 110.4(7) . .
C41 C40 C33 109.1(6) . .
C42 C40 C33 112.2(5) . .
C41 C40 C43 108.6(8) . .
C42 C40 C43 105.8(6) . .
C33 C40 C43 110.6(5) . .
N1 Si1 C46 107.9(2) . .
N1 Si1 C45 113.5(2) . .
C46 Si1 C45 108.2(3) . .
N1 Si1 C44 112.9(2) . .
C46 Si1 C44 108.2(3) . .
C45 Si1 C44 105.9(3) . .
C48 C47 C52 118.5(4) . .
C48 C47 N1 120.9(4) . .
C52 C47 N1 120.4(4) . .
C48 C47 Zr1 106.4(3) . .
C52 C47 Zr1 110.7(3) . .
N1 C47 Zr1 48.84(19) . .
C49 C48 C47 119.3(4) . .
C49 C48 C53 119.4(4) . .
C47 C48 C53 121.3(4) . .
C50 C49 C48 122.8(5) . .
C49 C50 C51 117.1(5) . .
C49 C50 C55 121.3(6) . .
C51 C50 C55 121.6(6) . .
C52 C51 C50 123.2(5) . .
C51 C52 C47 119.1(4) . .
C51 C52 C54 119.4(5) . .
C47 C52 C54 121.5(4) . .
C59 O4 C56 107.7(15) . .
C59 O4 Zr1 127(2) . .
C56 O4 Zr1 125(2) . .
O4 C56 C57 101.7(18) . .
C58 C57 C56 105.5(15) . .
C57 C58 C59 102.3(13) . .
O4 C59 C58 107.4(13) . .
C556 O504 C559 106.6(5) . .
C556 O504 Zr1 124.1(7) . .
C559 O504 Zr1 127.1(6) . .
O504 C556 C557 102.8(7) . .
C558 C557 C556 104.0(6) . .
C557 C558 C559 103.4(6) . .
O504 C559 C558 107.4(6) . .
O6 K1 O5 94.7(4) . .
O5 K1 O506 92.6(3) . .
O6 K1 C7 114.0(4) . .
O5 K1 C7 144.07(13) . .
O506 K1 C7 115.4(3) . .
O6 K1 C16 101.4(5) . .
O5 K1 C16 133.16(12) . .
O506 K1 C16 103.8(4) . .
C7 K1 C16 63.97(11) . .
O6 K1 C6 91.5(4) . .
O5 K1 C6 141.95(13) . .
O506 K1 C6 92.2(4) . .
C7 K1 C6 27.04(11) . .
C16 K1 C6 81.68(12) . .
O6 K1 C2 138.2(4) . .
O5 K1 C2 117.73(13) . .
O506 K1 C2 138.9(4) . .
C7 K1 C2 27.09(11) . .
C16 K1 C2 76.13(12) . .
C6 K1 C2 46.73(11) . .
O6 K1 O2 126.0(5) . .
O5 K1 O2 117.43(10) . .
O506 K1 O2 128.3(4) . .
C7 K1 O2 63.01(10) . .
C16 K1 O2 25.29(9) . .
C6 K1 O2 87.93(10) . .
C2 K1 O2 63.18(10) . .
O6 K1 C3 133.5(5) . .
O5 K1 C3 97.68(13) . .
O506 K1 C3 132.7(5) . .
C7 K1 C3 46.95(11) . .
C16 K1 C3 102.04(12) . .
C6 K1 C3 53.48(11) . .
C2 K1 C3 26.02(11) . .
O2 K1 C3 86.46(10) . .
O6 K1 C5 89.7(5) . .
O5 K1 C5 116.99(12) . .
O506 K1 C5 89.4(4) . .
C7 K1 C5 46.39(11) . .
C16 K1 C5 106.87(12) . .
C6 K1 C5 25.41(11) . .
C2 K1 C5 53.22(11) . .
O2 K1 C5 109.30(10) . .
C3 K1 C5 45.08(11) . .
O6 K1 C4 108.8(6) . .
O5 K1 C4 98.60(13) . .
O506 K1 C4 107.8(5) . .
C7 K1 C4 53.05(12) . .
C16 K1 C4 116.64(12) . .
C6 K1 C4 44.34(11) . .
C2 K1 C4 44.62(12) . .
O2 K1 C4 107.78(10) . .
C3 K1 C4 25.02(11) . .
C5 K1 C4 24.92(11) . .
O6 K1 C64 23.3(3) . .
O5 K1 C64 71.4(2) . .
C7 K1 C64 135.4(3) . .
C16 K1 C64 116.9(3) . .
C6 K1 C64 110.1(3) . .
C2 K1 C64 153.9(3) . .
O2 K1 C64 137.2(3) . .
C3 K1 C64 135.7(3) . .
C5 K1 C64 100.6(3) . .
C4 K1 C64 112.1(3) . .
C60 O5 C63 109.7(4) . .
C60 O5 K1 111.7(3) . .
C63 O5 K1 137.4(3) . .
O5 C60 C61 105.7(4) . .
O5 C60 K1 45.4(2) . .
C61 C60 K1 146.2(4) . .
C62 C61 C60 103.5(5) . .
C61 C62 C63 102.5(4) . .
O5 C63 C62 105.8(4) . .
C67 O6 C64 109.8(12) . .
C67 O6 K1 136.9(11) . .
C64 O6 K1 113.1(10) . .
O6 C64 C65 100.3(10) . .
O6 C64 K1 43.6(8) . .
C65 C64 K1 133.4(10) . .
C66 C65 C64 112.5(10) . .
C65 C66 C67 102.8(10) . .
O6 C67 C66 105.5(10) . .
C567 O506 C564 108.9(10) . .
C567 O506 K1 113.7(12) . .
C564 O506 K1 121.3(12) . .
O506 C564 C565 105.4(10) . .
C566 C565 C564 110.9(10) . .
C565 C566 C567 105.9(10) . .
O506 C567 C566 107.5(10) . .
O506 C567 K1 44.6(9) . .
C566 C567 K1 129.5(11) . .
C72 C71 C75 119.5(13) . 5_576
C72 C72 C71 119.4(16) 5_576 .
C72 C72 C73 125.4(17) 5_576 .
C71 C72 C73 115.3(11) . .
C74 C73 C72 116.6(12) . .
C73 C74 C75 120.7(12) . .
C74 C75 C71 118.1(13) . 5_576
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O3 2.040(3) .
Zr1 O1 2.068(3) .
Zr1 O2 2.093(3) .
Zr1 N1 2.173(3) .
Zr1 O504 2.312(8) .
Zr1 O4 2.31(3) .
Zr1 C1 2.336(4) .
Zr1 C47 2.827(4) .
O1 C2 1.353(5) .
O2 C16 1.359(5) .
O2 K1 3.153(3) .
O3 C30 1.358(5) .
N1 C47 1.424(5) .
N1 Si1 1.711(4) .
C1 C35 1.517(6) .
C1 C21 1.518(5) .
C1 C7 1.519(6) .
C2 C3 1.416(6) .
C2 C7 1.416(5) .
C2 K1 3.072(4) .
C3 C4 1.400(6) .
C3 C8 1.535(6) .
C3 K1 3.194(4) .
C4 C5 1.402(6) .
C4 K1 3.262(4) .
C5 C6 1.394(6) .
C5 C12 1.536(6) .
C5 K1 3.237(4) .
C6 C7 1.404(6) .
C6 K1 3.043(4) .
C7 K1 2.953(4) .
C8 C10 1.519(7) .
C8 C9 1.542(7) .
C8 C11 1.549(7) .
C12 C15 1.498(7) .
C12 C14 1.526(7) .
C12 C13 1.550(8) .
C16 C17 1.414(5) .
C16 C21 1.421(6) .
C16 K1 3.028(4) .
C17 C18 1.403(6) .
C17 C22 1.543(6) .
C17 K1 3.459(4) .
C18 C19 1.389(7) .
C19 C20 1.399(6) .
C19 C26 1.525(6) .
C20 C21 1.381(6) .
C21 K1 3.439(4) .
C22 C23 1.520(7) .
C22 C25 1.536(7) .
C22 C24 1.544(6) .
C26 C27 1.501(8) .
C26 C29 1.517(10) .
C26 C28 1.534(8) .
C30 C31 1.409(6) .
C30 C35 1.414(6) .
C31 C32 1.389(7) .
C31 C36 1.543(7) .
C32 C33 1.399(7) .
C33 C34 1.384(6) .
C33 C40 1.533(7) .
C34 C35 1.386(6) .
C36 C39 1.528(8) .
C36 C37 1.532(9) .
C36 C38 1.535(8) .
C40 C41 1.491(12) .
C40 C42 1.508(8) .
C40 C43 1.547(10) .
Si1 C46 1.849(6) .
Si1 C45 1.879(7) .
Si1 C44 1.881(6) .
C47 C48 1.415(6) .
C47 C52 1.422(6) .
C48 C49 1.389(7) .
C48 C53 1.505(6) .
C49 C50 1.383(8) .
C50 C51 1.387(8) .
C50 C55 1.508(7) .
C51 C52 1.378(7) .
C52 C54 1.497(7) .
O4 C59 1.444(15) .
O4 C56 1.448(15) .
C56 C57 1.493(16) .
C57 C58 1.461(15) .
C58 C59 1.511(15) .
O504 C556 1.453(7) .
O504 C559 1.455(7) .
C556 C557 1.493(10) .
C557 C558 1.467(9) .
C558 C559 1.495(8) .
K1 O6 2.513(16) .
K1 O5 2.626(4) .
K1 O506 2.715(16) .
K1 C64 3.350(14) .
O5 C60 1.433(6) .
O5 C63 1.442(6) .
C60 C61 1.513(7) .
C61 C62 1.491(7) .
C62 C63 1.516(7) .
O6 C67 1.434(13) .
O6 C64 1.440(13) .
C64 C65 1.482(13) .
C65 C66 1.439(13) .
C66 C67 1.518(13) .
O506 C567 1.424(12) .
O506 C564 1.437(12) .
C564 C565 1.476(13) .
C565 C566 1.384(13) .
C566 C567 1.509(13) .
C71 C72 1.402(15) .
C71 C75 1.439(15) 5_576
C72 C72 1.283(19) 5_576
C72 C73 1.414(15) .
C73 C74 1.393(15) .
C74 C75 1.401(15) .
C75 C71 1.439(15) 5_576
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 C2 C3 -164.6(3) . .
Zr1 O1 C2 C7 13.5(5) . .
Zr1 O1 C2 K1 -68.2(3) . .
O1 C2 C3 C4 -176.9(4) . .
C7 C2 C3 C4 5.0(6) . .
K1 C2 C3 C4 68.2(4) . .
O1 C2 C3 C8 3.2(6) . .
C7 C2 C3 C8 -174.9(4) . .
K1 C2 C3 C8 -111.8(4) . .
O1 C2 C3 K1 114.9(4) . .
C7 C2 C3 K1 -63.2(3) . .
C2 C3 C4 C5 -1.5(7) . .
C8 C3 C4 C5 178.4(4) . .
K1 C3 C4 C5 62.2(4) . .
C2 C3 C4 K1 -63.7(4) . .
C8 C3 C4 K1 116.2(4) . .
C3 C4 C5 C6 -1.8(6) . .
K1 C4 C5 C6 59.6(3) . .
C3 C4 C5 C12 178.3(4) . .
K1 C4 C5 C12 -120.3(4) . .
C3 C4 C5 K1 -61.4(4) . .
C4 C5 C6 C7 1.8(6) . .
C12 C5 C6 C7 -178.4(4) . .
K1 C5 C6 C7 66.2(4) . .
C4 C5 C6 K1 -64.4(4) . .
C12 C5 C6 K1 115.4(4) . .
C5 C6 C7 C2 1.6(6) . .
K1 C6 C7 C2 74.1(3) . .
C5 C6 C7 C1 -178.7(4) . .
K1 C6 C7 C1 -106.2(4) . .
C5 C6 C7 K1 -72.5(4) . .
O1 C2 C7 C6 176.8(3) . .
C3 C2 C7 C6 -5.1(6) . .
K1 C2 C7 C6 -73.5(3) . .
O1 C2 C7 C1 -3.0(5) . .
C3 C2 C7 C1 175.2(4) . .
K1 C2 C7 C1 106.8(3) . .
O1 C2 C7 K1 -109.8(3) . .
C3 C2 C7 K1 68.4(4) . .
C35 C1 C7 C6 -68.6(5) . .
C21 C1 C7 C6 64.7(5) . .
Zr1 C1 C7 C6 173.5(3) . .
C35 C1 C7 C2 111.1(4) . .
C21 C1 C7 C2 -115.6(4) . .
Zr1 C1 C7 C2 -6.8(4) . .
C35 C1 C7 K1 -159.1(3) . .
C21 C1 C7 K1 -25.8(4) . .
Zr1 C1 C7 K1 83.0(2) . .
C4 C3 C8 C10 118.0(5) . .
C2 C3 C8 C10 -62.1(6) . .
K1 C3 C8 C10 -147.1(3) . .
C4 C3 C8 C9 -121.1(5) . .
C2 C3 C8 C9 58.8(6) . .
K1 C3 C8 C9 -26.2(5) . .
C4 C3 C8 C11 -1.8(6) . .
C2 C3 C8 C11 178.1(4) . .
K1 C3 C8 C11 93.1(4) . .
C6 C5 C12 C15 2.3(7) . .
C4 C5 C12 C15 -177.9(5) . .
K1 C5 C12 C15 87.2(5) . .
C6 C5 C12 C14 125.2(5) . .
C4 C5 C12 C14 -54.9(6) . .
K1 C5 C12 C14 -149.8(4) . .
C6 C5 C12 C13 -117.2(5) . .
C4 C5 C12 C13 62.7(5) . .
K1 C5 C12 C13 -32.2(5) . .
Zr1 O2 C16 C17 -152.5(3) . .
K1 O2 C16 C17 91.6(4) . .
Zr1 O2 C16 C21 24.8(5) . .
K1 O2 C16 C21 -91.0(3) . .
Zr1 O2 C16 K1 115.82(17) . .
O2 C16 C17 C18 168.4(4) . .
C21 C16 C17 C18 -8.8(6) . .
K1 C16 C17 C18 -107.2(4) . .
O2 C16 C17 C22 -8.8(7) . .
C21 C16 C17 C22 173.9(4) . .
K1 C16 C17 C22 75.6(4) . .
O2 C16 C17 K1 -84.4(4) . .
C21 C16 C17 K1 98.3(4) . .
C16 C17 C18 C19 -0.2(7) . .
C22 C17 C18 C19 177.1(4) . .
K1 C17 C18 C19 -68.8(5) . .
C17 C18 C19 C20 6.2(7) . .
C17 C18 C19 C26 -172.8(5) . .
C18 C19 C20 C21 -3.4(7) . .
C26 C19 C20 C21 175.6(5) . .
C19 C20 C21 C16 -5.0(6) . .
C19 C20 C21 C1 179.6(4) . .
C19 C20 C21 K1 65.8(5) . .
O2 C16 C21 C20 -166.0(4) . .
C17 C16 C21 C20 11.4(6) . .
K1 C16 C21 C20 110.3(3) . .
O2 C16 C21 C1 9.9(5) . .
C17 C16 C21 C1 -172.7(4) . .
K1 C16 C21 C1 -73.8(3) . .
O2 C16 C21 K1 83.7(3) . .
C17 C16 C21 K1 -98.9(4) . .
C35 C1 C21 C20 24.2(6) . .
C7 C1 C21 C20 -106.4(5) . .
Zr1 C1 C21 C20 141.9(4) . .
C35 C1 C21 C16 -151.2(4) . .
C7 C1 C21 C16 78.2(4) . .
Zr1 C1 C21 C16 -33.5(4) . .
C35 C1 C21 K1 151.3(3) . .
C7 C1 C21 K1 20.7(3) . .
Zr1 C1 C21 K1 -90.99(16) . .
C18 C17 C22 C23 129.1(5) . .
C16 C17 C22 C23 -53.8(6) . .
K1 C17 C22 C23 4.1(4) . .
C18 C17 C22 C25 -109.8(5) . .
C16 C17 C22 C25 67.4(6) . .
K1 C17 C22 C25 125.3(3) . .
C18 C17 C22 C24 11.0(6) . .
C16 C17 C22 C24 -171.9(4) . .
K1 C17 C22 C24 -114.0(4) . .
C18 C19 C26 C27 -131.8(6) . .
C20 C19 C26 C27 49.2(7) . .
C18 C19 C26 C29 108.2(6) . .
C20 C19 C26 C29 -70.8(7) . .
C18 C19 C26 C28 -10.9(8) . .
C20 C19 C26 C28 170.1(6) . .
Zr1 O3 C30 C31 174.9(4) . .
Zr1 O3 C30 C35 -4.9(6) . .
O3 C30 C31 C32 -179.8(5) . .
C35 C30 C31 C32 0.0(8) . .
O3 C30 C31 C36 4.7(8) . .
C35 C30 C31 C36 -175.5(5) . .
C30 C31 C32 C33 -0.2(9) . .
C36 C31 C32 C33 175.4(6) . .
C31 C32 C33 C34 -0.8(9) . .
C31 C32 C33 C40 -176.4(6) . .
C32 C33 C34 C35 2.0(8) . .
C40 C33 C34 C35 177.6(6) . .
C33 C34 C35 C30 -2.1(7) . .
C33 C34 C35 C1 -178.8(5) . .
O3 C30 C35 C34 -179.1(4) . .
C31 C30 C35 C34 1.1(7) . .
O3 C30 C35 C1 -2.1(6) . .
C31 C30 C35 C1 178.1(4) . .
C21 C1 C35 C34 -63.0(6) . .
C7 C1 C35 C34 67.2(5) . .
Zr1 C1 C35 C34 -176.6(4) . .
C21 C1 C35 C30 120.3(4) . .
C7 C1 C35 C30 -109.5(4) . .
Zr1 C1 C35 C30 6.7(4) . .
C32 C31 C36 C39 6.6(9) . .
C30 C31 C36 C39 -178.0(6) . .
C32 C31 C36 C37 -113.5(6) . .
C30 C31 C36 C37 61.9(7) . .
C32 C31 C36 C38 125.8(6) . .
C30 C31 C36 C38 -58.9(7) . .
C34 C33 C40 C41 -79.4(8) . .
C32 C33 C40 C41 96.0(8) . .
C34 C33 C40 C42 157.9(6) . .
C32 C33 C40 C42 -26.7(10) . .
C34 C33 C40 C43 40.0(9) . .
C32 C33 C40 C43 -144.6(7) . .
C47 N1 Si1 C46 -156.3(4) . .
Zr1 N1 Si1 C46 22.4(4) . .
C47 N1 Si1 C45 83.8(4) . .
Zr1 N1 Si1 C45 -97.5(4) . .
C47 N1 Si1 C44 -36.8(5) . .
Zr1 N1 Si1 C44 142.0(3) . .
Si1 N1 C47 C48 -95.9(5) . .
Zr1 N1 C47 C48 85.0(4) . .
Si1 N1 C47 C52 87.3(5) . .
Zr1 N1 C47 C52 -91.8(4) . .
Si1 N1 C47 Zr1 179.1(4) . .
C52 C47 C48 C49 1.0(6) . .
N1 C47 C48 C49 -175.9(4) . .
Zr1 C47 C48 C49 -124.5(4) . .
C52 C47 C48 C53 -179.8(4) . .
N1 C47 C48 C53 3.4(6) . .
Zr1 C47 C48 C53 54.8(5) . .
C47 C48 C49 C50 -1.2(7) . .
C53 C48 C49 C50 179.5(5) . .
C48 C49 C50 C51 0.3(8) . .
C48 C49 C50 C55 177.8(5) . .
C49 C50 C51 C52 0.8(8) . .
C55 C50 C51 C52 -176.6(5) . .
C50 C51 C52 C47 -1.0(8) . .
C50 C51 C52 C54 177.2(5) . .
C48 C47 C52 C51 0.1(6) . .
N1 C47 C52 C51 177.0(4) . .
Zr1 C47 C52 C51 123.4(4) . .
C48 C47 C52 C54 -178.1(4) . .
N1 C47 C52 C54 -1.2(6) . .
Zr1 C47 C52 C54 -54.8(5) . .
C59 O4 C56 C57 30(5) . .
Zr1 O4 C56 C57 -149(4) . .
O4 C56 C57 C58 -40(4) . .
C56 C57 C58 C59 33(3) . .
C56 O4 C59 C58 -11(5) . .
Zr1 O4 C59 C58 169(4) . .
C57 C58 C59 O4 -14(4) . .
C559 O504 C556 C557 -30.5(12) . .
Zr1 O504 C556 C557 165.4(8) . .
O504 C556 C557 C558 40.2(10) . .
C556 C557 C558 C559 -33.8(9) . .
C556 O504 C559 C558 9.9(13) . .
Zr1 O504 C559 C558 173.4(9) . .
C557 C558 C559 O504 15.2(11) . .
C63 O5 C60 C61 -10.6(6) . .
K1 O5 C60 C61 159.3(4) . .
C63 O5 C60 K1 -169.9(5) . .
O5 C60 C61 C62 29.2(6) . .
K1 C60 C61 C62 56.2(9) . .
C60 C61 C62 C63 -35.5(6) . .
C60 O5 C63 C62 -12.0(6) . .
K1 O5 C63 C62 -178.0(4) . .
C61 C62 C63 O5 29.7(6) . .
C67 O6 C64 C65 -30(2) . .
K1 O6 C64 C65 145.4(12) . .
C67 O6 C64 K1 -176(3) . .
O6 C64 C65 C66 22(2) . .
K1 C64 C65 C66 55(2) . .
C64 C65 C66 C67 -6(2) . .
C64 O6 C67 C66 28(3) . .
K1 O6 C67 C66 -146.0(18) . .
C65 C66 C67 O6 -13(2) . .
C567 O506 C564 C565 -12(2) . .
K1 O506 C564 C565 122.6(13) . .
O506 C564 C565 C566 11(2) . .
C564 C565 C566 C567 -5(2) . .
C564 O506 C567 C566 10(3) . .
K1 O506 C567 C566 -129.0(13) . .
C564 O506 C567 K1 139(2) . .
C565 C566 C567 O506 -3(2) . .
C565 C566 C567 K1 -48(2) . .
C75 C71 C72 C72 5(2) 5_576 5_576
C75 C71 C72 C73 -175.6(11) 5_576 .
C72 C72 C73 C74 5(2) 5_576 .
C71 C72 C73 C74 -174.3(11) . .
C72 C73 C74 C75 -6.4(18) . .
C73 C74 C75 C71 2.4(19) . 5_576
