#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:11:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179049 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301167.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_4301167
loop_
_publ_author_name
'Marco W. Bouwkamp'
'Auke Meetsma'
_publ_contact_author_address
;
  Crystal Structure Center, Chemical Physics,
  Zernike Institute for Advanced Materials,
  University of Groningen,
  Nijenborgh 4,
  NL-9747 AG Groningen, The Netherlands.
;
_publ_contact_author_email       A.Meetsma@rug.nl
_publ_contact_author_fax         '+31 50 3634441'
_publ_contact_author_name
;
  Drs. A. Meetsma
;
_publ_contact_author_phone       '+31 50 3634368'
_publ_section_title
;
Pentaarylfullerenes as Noncoordinating Cyclopentadienyl Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8
_journal_page_last               9
_journal_paper_doi               10.1021/ic802034m
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C90 H25, C14 H34 N3 O2 Zr'
_chemical_formula_sum            'C104 H59 N3 O2 Zr'
_chemical_formula_weight         1473.76
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_date             '2008-09-23  18:28:14'
_audit_creation_method
;
 PLATON <TABLE ACC> option    (version ::  80708)
 SHELXL97-2 & Manual Editing 
;
_audit_update_record
;
?

2008-09-24 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 96.175(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.309(3)
_cell_length_b                   18.453(3)
_cell_length_c                   26.167(5)
_cell_measurement_reflns_used    5699
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      21.80
_cell_measurement_theta_min      2.71
_cell_volume                     6869(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics
;
 PLATON (Spek, 2003)
 PLUTO (Meetsma, 2008) 
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
;
 SIR2004 (Burla et al., 2005)
;
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 66.06
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
  Bruker Smart Apex; CCD area detector 
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_detector
;
  CCD area-detector
;
_diffrn_radiation_monochromator  'parallel mounted graphite'
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1211
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            43916
_diffrn_reflns_reduction_process
;
 Intensity data were corrected for Lorentz and polarization
  effects, decay and absorption and reduced to F~o~^2^
  using SAINT-Plus & SADABS (Bruker, 2007).
;
_diffrn_reflns_theta_full        21.49
_diffrn_reflns_theta_max         21.49
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.9047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, (Bruker, 2007))'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         1.588
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.362
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     911
_refine_ls_number_reflns         7844
_refine_ls_number_restraints     1101
_refine_ls_restrained_S_all      3.314
_refine_ls_R_factor_all          0.2276
_refine_ls_R_factor_gt           0.1390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0P)²+0.0P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2346
_reflns_number_gt                4174
_reflns_number_total             7844
_reflns_threshold_expression     I>2σ(I)
_cod_duplicate_entry             4301162
_cod_data_source_file            ic802034m_si_005.cif
_cod_data_source_block           global
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301167
#BEGIN Tags that were not found in dictionaries:
_vrn_publ_code_void_volume       563.9
_vrn_publ_code_number_frames     1800
_vrn_publ_code_frame_time_sec    30.0
_vrn_publ_code_meas_time_hour    17.8
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
C11 C Uani 0.3434(8) 0.3066(6) 0.1985(4) 1.000 0.019(3) . .
C12 C Uani 0.3184(8) 0.3635(6) 0.1640(4) 1.000 0.019(3) . .
C13 C Uani 0.2363(8) 0.3393(6) 0.1323(4) 1.000 0.016(3) . .
C14 C Uani 0.2097(8) 0.2697(6) 0.1483(4) 1.000 0.019(3) . .
C15 C Uani 0.2780(7) 0.2491(6) 0.1898(4) 1.000 0.016(3) . .
C16 C Uani 0.4055(9) 0.3159(6) 0.2491(4) 1.000 0.022(3) . .
C17 C Uani 0.3462(8) 0.4396(6) 0.1724(4) 1.000 0.022(3) . .
C18 C Uani 0.1659(8) 0.3897(6) 0.1031(4) 1.000 0.022(3) . .
C19 C Uani 0.1129(8) 0.2350(6) 0.1373(4) 1.000 0.023(3) . .
C110 C Uani 0.2614(8) 0.1909(6) 0.2291(4) 1.000 0.026(3) . .
C111 C Uani 0.3945(8) 0.3963(6) 0.2635(4) 1.000 0.021(3) . .
C112 C Uiso 0.3677(8) 0.4503(6) 0.2297(4) 1.000 0.019(3) . .
C113 C Uiso 0.2570(8) 0.4853(6) 0.1616(4) 1.000 0.020(3) . .
C114 C Uani 0.1764(8) 0.4634(6) 0.1303(4) 1.000 0.019(3) . .
C115 C Uiso 0.0674(8) 0.3664(7) 0.1143(4) 1.000 0.022(3) . .
C116 C Uiso 0.0450(8) 0.2982(6) 0.1294(4) 1.000 0.021(3) . .
C117 C Uani 0.0875(9) 0.2055(6) 0.1886(4) 1.000 0.021(3) . .
C118 C Uani 0.1537(8) 0.1857(6) 0.2298(4) 1.000 0.021(3) . .
C119 C Uiso 0.2916(9) 0.2220(6) 0.2819(4) 1.000 0.023(3) . .
C120 C Uani 0.3560(8) 0.2778(6) 0.2899(4) 1.000 0.023(3) . .
C121 C Uiso 0.3676(8) 0.3995(7) 0.3143(4) 1.000 0.027(3) . .
C122 C Uiso 0.3146(8) 0.5116(6) 0.2451(4) 1.000 0.014(3) . .
C123 C Uiso 0.2482(8) 0.5333(6) 0.2041(4) 1.000 0.018(3) . .
C124 C Uiso 0.0868(9) 0.4887(6) 0.1420(4) 1.000 0.024(3) . .
C125 C Uani 0.0208(9) 0.4284(6) 0.1319(4) 1.000 0.024(4) . .
C126 C Uani -0.0261(8) 0.2915(7) 0.1629(5) 1.000 0.028(3) . .
C127 C Uani -0.0002(8) 0.2328(6) 0.1998(5) 1.000 0.025(3) . .
C128 C Uani 0.1343(9) 0.1919(6) 0.2817(5) 1.000 0.026(3) . .
C129 C Uani 0.2160(9) 0.2138(6) 0.3123(5) 1.000 0.028(3) . .
C130 C Uani 0.3419(8) 0.3276(7) 0.3312(4) 1.000 0.028(3) . .
C131 C Uani 0.3197(8) 0.4602(6) 0.3322(4) 1.000 0.029(3) . .
C132 C Uiso 0.2912(9) 0.5191(7) 0.2945(4) 1.000 0.029(3) . .
C133 C Uiso 0.1610(9) 0.5594(6) 0.2146(4) 1.000 0.028(3) . .
C134 C Uiso 0.0762(8) 0.5371(6) 0.1813(4) 1.000 0.028(3) . .
C135 C Uani -0.0540(9) 0.4226(7) 0.1634(5) 1.000 0.032(4) . .
C136 C Uani -0.0778(8) 0.3495(7) 0.1782(5) 1.000 0.032(4) . .
C137 C Uani -0.0251(8) 0.2372(7) 0.2495(5) 1.000 0.032(3) . .
C138 C Uani 0.0422(9) 0.2163(6) 0.2915(5) 1.000 0.027(3) . .
C139 C Uani 0.2073(9) 0.2604(7) 0.3548(4) 1.000 0.033(3) . .
C140 C Uani 0.2724(10) 0.3185(7) 0.3637(4) 1.000 0.032(3) . .
C141 C Uani 0.2436(10) 0.4533(7) 0.3654(4) 1.000 0.036(3) . .
C142 C Uani 0.1996(9) 0.5464(6) 0.3041(5) 1.000 0.034(4) . .
C143 C Uani 0.1366(9) 0.5659(6) 0.2657(5) 1.000 0.033(4) . .
C144 C Uiso 0.0033(9) 0.5290(7) 0.2152(5) 1.000 0.034(4) . .
C145 C Uiso -0.0625(8) 0.4718(7) 0.2050(4) 1.000 0.032(3) . .
C146 C Uani -0.1020(8) 0.3558(7) 0.2315(5) 1.000 0.036(3) . .
C147 C Uiso -0.0748(9) 0.3002(7) 0.2665(5) 1.000 0.036(3) . .
C148 C Uani 0.0362(9) 0.2666(7) 0.3345(5) 1.000 0.036(3) . .
C149 C Uani 0.1144(11) 0.2863(7) 0.3651(5) 1.000 0.040(3) . .
C150 C Uani 0.2227(10) 0.3805(7) 0.3803(4) 1.000 0.035(3) . .
C151 C Uani 0.1695(10) 0.5047(7) 0.3481(5) 1.000 0.038(3) . .
C152 C Uiso 0.0398(9) 0.5451(7) 0.2664(5) 1.000 0.033(3) . .
C153 C Uiso -0.0905(9) 0.4326(7) 0.2476(5) 1.000 0.036(3) . .
C154 C Uani -0.0376(9) 0.3181(7) 0.3177(5) 1.000 0.040(3) . .
C155 C Uani 0.1216(10) 0.3635(8) 0.3799(4) 1.000 0.042(4) . .
C156 C Uani 0.0741(10) 0.4836(8) 0.3481(5) 1.000 0.043(4) . .
C157 C Uani 0.0090(10) 0.5072(7) 0.3061(5) 1.000 0.042(4) . .
C158 C Uani -0.0567(9) 0.4490(7) 0.2977(5) 1.000 0.038(3) . .
C159 C Uani -0.0297(10) 0.3916(8) 0.3332(5) 1.000 0.044(4) . .
C160 C Uani 0.0539(11) 0.4132(8) 0.3653(5) 1.000 0.047(4) . .
C161 C Uani 0.5026(10) 0.2910(7) 0.2459(5) 1.000 0.030(4) . .
C162 C Uani 0.5369(9) 0.2270(7) 0.2693(5) 1.000 0.050(5) . .
C163 C Uani 0.6267(10) 0.2029(8) 0.2650(6) 1.000 0.063(6) . .
C164 C Uani 0.6852(10) 0.2407(8) 0.2369(6) 1.000 0.064(6) . .
C165 C Uani 0.6544(9) 0.3064(8) 0.2137(5) 1.000 0.060(5) . .
C166 C Uani 0.5620(9) 0.3272(7) 0.2188(5) 1.000 0.044(4) . .
C167 C Uani 0.4260(9) 0.4685(7) 0.1425(5) 1.000 0.033(4) . .
C168 C Uani 0.4886(9) 0.5219(7) 0.1616(5) 1.000 0.041(4) . .
C169 C Uani 0.5590(10) 0.5469(8) 0.1353(5) 1.000 0.055(5) . .
C170 C Uani 0.5679(10) 0.5230(8) 0.0883(5) 1.000 0.069(6) . .
C171 C Uani 0.5066(10) 0.4682(8) 0.0665(5) 1.000 0.076(6) . .
C172 C Uani 0.4353(9) 0.4429(7) 0.0952(5) 1.000 0.054(5) . .
C173 C Uani 0.1703(9) 0.3948(7) 0.0443(5) 1.000 0.030(4) . .
C174 C Uani 0.1160(9) 0.4425(7) 0.0130(5) 1.000 0.043(4) . .
C175 C Uani 0.1207(10) 0.4441(8) -0.0385(5) 1.000 0.057(5) . .
C176 C Uani 0.1768(10) 0.4026(8) -0.0631(5) 1.000 0.051(6) . .
C177 C Uani 0.2334(10) 0.3537(8) -0.0350(5) 1.000 0.053(5) . .
C178 C Uani 0.2302(9) 0.3504(7) 0.0188(5) 1.000 0.041(4) . .
C179 C Uani 0.1034(11) 0.1818(7) 0.0950(5) 1.000 0.058(4) . .
C180 C Uani 0.1037(13) 0.1961(9) 0.0472(6) 1.000 0.110(5) . .
C181 C Uani 0.0988(14) 0.1465(9) 0.0077(6) 1.000 0.125(6) . .
C182 C Uani 0.0917(14) 0.0796(9) 0.0141(6) 1.000 0.113(6) . .
C183 C Uani 0.1011(14) 0.0593(9) 0.0627(6) 1.000 0.129(6) . .
C184 C Uani 0.1059(13) 0.1100(8) 0.1021(6) 1.000 0.110(5) . .
C185 C Uani 0.3046(9) 0.1172(7) 0.2193(5) 1.000 0.036(4) . .
C186 C Uani 0.2723(10) 0.0550(7) 0.2359(6) 1.000 0.069(5) . .
C187 C Uani 0.3122(10) -0.0119(8) 0.2250(6) 1.000 0.080(6) . .
C188 C Uani 0.3883(10) -0.0177(8) 0.2014(6) 1.000 0.066(6) . .
C189 C Uani 0.4307(10) 0.0452(8) 0.1881(5) 1.000 0.055(5) . .
C190 C Uani 0.3870(10) 0.1116(7) 0.1961(5) 1.000 0.049(5) . .
Zr2 Zr Uani 0.30170(15) 0.75364(11) 0.00848(7) 1.000 0.1174(10) . .
O21 O Uani 0.1953(11) 0.7559(9) 0.0637(10) 1.000 0.296(10) . .
O22 O Uani 0.4111(14) 0.7628(11) -0.0476(8) 1.000 0.346(8) . .
N21 N Uani 0.2780(10) 0.6466(7) -0.0114(5) 1.000 0.133(5) . .
N22 N Uani 0.2364(17) 0.8258(10) -0.0329(7) 1.000 0.274(7) . .
N23 N Uani 0.3931(13) 0.7734(10) 0.0646(7) 1.000 0.231(6) . .
C21 C Uani 0.3065(12) 0.5849(7) 0.0215(6) 1.000 0.133(5) . .
C22 C Uani 0.2254(12) 0.6273(8) -0.0604(5) 1.000 0.133(5) . .
C23 C Uani 0.1924(18) 0.8213(11) -0.0858(8) 1.000 0.273(7) . .
C24 C Uani 0.2167(18) 0.8977(10) -0.0132(8) 1.000 0.273(7) . .
C25 C Uani 0.3877(14) 0.8301(11) 0.1033(7) 1.000 0.231(6) . .
C26 C Uani 0.4715(14) 0.7252(10) 0.0816(8) 1.000 0.230(6) . .
C27 C Uani 0.1091(19) 0.7687(12) 0.0329(9) 1.000 0.336(10) . .
C28 C Uani 0.0494(13) 0.7032(16) 0.0406(10) 1.000 0.328(11) . .
C29 C Uani 0.098(2) 0.6638(11) 0.0863(11) 1.000 0.326(11) . .
C210 C Uani 0.1905(16) 0.7006(15) 0.1010(8) 1.000 0.303(11) . .
C211 C Uani 0.471(2) 0.7182(8) -0.0736(12) 1.000 0.351(10) . .
C212 C Uani 0.5441(19) 0.7682(14) -0.0917(12) 1.000 0.351(11) . .
C213 C Uani 0.526(2) 0.8422(11) -0.0709(13) 1.000 0.384(11) . .
C214 C Uani 0.443(2) 0.8353(10) -0.0404(12) 1.000 0.371(10) . .
H162 H Uiso 0.49718 0.19932 0.28872 1.000 0.0594 . .
H163 H Uiso 0.64826 0.15948 0.28183 1.000 0.0756 . .
H164 H Uiso 0.74629 0.22271 0.23300 1.000 0.0770 . .
H165 H Uiso 0.69454 0.33540 0.19550 1.000 0.0716 . .
H166 H Uiso 0.53950 0.37028 0.20178 1.000 0.0526 . .
H168 H Uiso 0.48202 0.54180 0.19445 1.000 0.0493 . .
H169 H Uiso 0.60211 0.58171 0.15067 1.000 0.0662 . .
H170 H Uiso 0.61512 0.54245 0.06938 1.000 0.0831 . .
H171 H Uiso 0.51348 0.44898 0.03345 1.000 0.0914 . .
H172 H Uiso 0.39287 0.40696 0.08072 1.000 0.0642 . .
H174 H Uiso 0.07469 0.47463 0.02788 1.000 0.0519 . .
H175 H Uiso 0.08107 0.47728 -0.05834 1.000 0.0679 . .
H176 H Uiso 0.17781 0.40661 -0.09919 1.000 0.0615 . .
H177 H Uiso 0.27395 0.32268 -0.05134 1.000 0.0639 . .
H178 H Uiso 0.26987 0.31699 0.03836 1.000 0.0494 . .
H180 H Uiso 0.10767 0.24576 0.03810 1.000 0.1322 . .
H181 H Uiso 0.10089 0.16400 -0.02634 1.000 0.1490 . .
H182 H Uiso 0.08050 0.04639 -0.01365 1.000 0.1350 . .
H183 H Uiso 0.10464 0.00916 0.07092 1.000 0.1548 . .
H184 H Uiso 0.11126 0.09251 0.13642 1.000 0.1318 . .
H186 H Uiso 0.22063 0.05589 0.25590 1.000 0.0828 . .
H187 H Uiso 0.28283 -0.05500 0.23505 1.000 0.0958 . .
H188 H Uiso 0.41307 -0.06378 0.19388 1.000 0.0790 . .
H189 H Uiso 0.48885 0.04374 0.17367 1.000 0.0657 . .
H190 H Uiso 0.41514 0.15470 0.18512 1.000 0.0593 . .
H210' H Uiso 0.24310 0.66597 0.10017 1.000 0.3623 . .
H211' H Uiso 0.50139 0.68089 -0.05013 1.000 0.4198 . .
H212' H Uiso 0.53880 0.76931 -0.12976 1.000 0.4217 . .
H213' H Uiso 0.58171 0.85950 -0.04862 1.000 0.4610 . .
H214' H Uiso 0.39255 0.86978 -0.05314 1.000 0.4452 . .
H21 H Uiso 0.25385 0.56967 0.04000 1.000 0.2001 . .
H21' H Uiso 0.35980 0.59882 0.04624 1.000 0.2001 . .
H21" H Uiso 0.32516 0.54463 0.00032 1.000 0.2001 . .
H22 H Uiso 0.24401 0.57875 -0.07060 1.000 0.1997 . .
H22' H Uiso 0.23903 0.66244 -0.08669 1.000 0.1997 . .
H22" H Uiso 0.15798 0.62780 -0.05679 1.000 0.1997 . .
H23 H Uiso 0.12855 0.84113 -0.08775 1.000 0.4096 . .
H23' H Uiso 0.18964 0.77056 -0.09684 1.000 0.4096 . .
H23" H Uiso 0.22943 0.84930 -0.10826 1.000 0.4096 . .
H24 H Uiso 0.24496 0.90193 0.02250 1.000 0.4091 . .
H24' H Uiso 0.14856 0.90463 -0.01463 1.000 0.4091 . .
H24" H Uiso 0.24339 0.93472 -0.03420 1.000 0.4091 . .
H25 H Uiso 0.37779 0.80790 0.13632 1.000 0.3467 . .
H25' H Uiso 0.33508 0.86261 0.09242 1.000 0.3467 . .
H25" H Uiso 0.44641 0.85784 0.10706 1.000 0.3467 . .
H26 H Uiso 0.52100 0.75278 0.10177 1.000 0.3454 . .
H26' H Uiso 0.49653 0.70402 0.05154 1.000 0.3454 . .
H26" H Uiso 0.44934 0.68635 0.10287 1.000 0.3454 . .
H27 H Uiso 0.11956 0.77381 -0.00374 1.000 0.4019 . .
H27' H Uiso 0.07861 0.81325 0.04402 1.000 0.4019 . .
H28 H Uiso -0.01471 0.71804 0.04712 1.000 0.3926 . .
H28' H Uiso 0.04471 0.67178 0.00971 1.000 0.3926 . .
H29 H Uiso 0.10783 0.61240 0.07751 1.000 0.3941 . .
H29' H Uiso 0.05859 0.66550 0.11525 1.000 0.3941 . .
H210 H Uiso 0.19281 0.72159 0.13597 1.000 0.3623 . .
H211 H Uiso 0.43552 0.69364 -0.10318 1.000 0.4198 . .
H212 H Uiso 0.60809 0.75155 -0.07879 1.000 0.4217 . .
H213 H Uiso 0.51197 0.87709 -0.09944 1.000 0.4610 . .
H214 H Uiso 0.46157 0.84515 -0.00354 1.000 0.4452 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zr Zr -2.9673 0.5597 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O21 Zr2 N21 94.4(6) . . . yes
O21 Zr2 N22 91.6(8) . . . yes
O21 Zr2 N23 87.5(8) . . . yes
O22 Zr2 N21 90.8(6) . . . yes
O22 Zr2 N22 84.8(9) . . . yes
O22 Zr2 N23 91.2(8) . . . yes
N21 Zr2 N22 118.1(7) . . . yes
N21 Zr2 N23 117.5(7) . . . yes
N22 Zr2 N23 124.3(8) . . . yes
O21 Zr2 O22 174.6(7) . . . yes
Zr2 O21 C210 121.6(14) . . . yes
C27 O21 C210 114.0(17) . . . yes
Zr2 O21 C27 104.5(17) . . . yes
Zr2 O22 C214 102.7(16) . . . yes
C211 O22 C214 114(2) . . . yes
Zr2 O22 C211 139.9(15) . . . yes
Zr2 N21 C22 120.7(10) . . . yes
C21 N21 C22 114.4(12) . . . yes
Zr2 N21 C21 124.8(10) . . . yes
Zr2 N22 C23 129.6(14) . . . yes
Zr2 N22 C24 122.5(14) . . . yes
C23 N22 C24 107.8(17) . . . yes
Zr2 N23 C25 126.2(14) . . . yes
Zr2 N23 C26 124.2(14) . . . yes
C25 N23 C26 108.7(16) . . . yes
C12 C11 C16 124.0(10) . . . no
C15 C11 C16 122.5(10) . . . no
C12 C11 C15 109.8(10) . . . no
C11 C12 C17 124.9(10) . . . no
C13 C12 C17 125.1(10) . . . no
C11 C12 C13 106.0(10) . . . no
C14 C13 C18 121.4(10) . . . no
C12 C13 C18 124.0(10) . . . no
C12 C13 C14 109.9(9) . . . no
C13 C14 C19 126.4(10) . . . no
C13 C14 C15 106.4(10) . . . no
C15 C14 C19 124.3(9) . . . no
C11 C15 C110 124.6(9) . . . no
C11 C15 C14 108.0(9) . . . no
C14 C15 C110 123.8(9) . . . no
C11 C16 C120 106.7(10) . . . no
C11 C16 C161 112.4(10) . . . no
C11 C16 C111 104.8(9) . . . no
C111 C16 C161 115.8(10) . . . no
C120 C16 C161 114.2(10) . . . no
C111 C16 C120 101.9(9) . . . no
C112 C17 C113 100.8(9) . . . no
C112 C17 C167 112.0(10) . . . no
C113 C17 C167 111.3(9) . . . no
C12 C17 C112 107.2(9) . . . no
C12 C17 C113 107.0(9) . . . no
C12 C17 C167 117.2(10) . . . no
C13 C18 C114 106.5(9) . . . no
C13 C18 C115 107.9(9) . . . no
C13 C18 C173 116.2(9) . . . no
C114 C18 C173 113.2(9) . . . no
C115 C18 C173 110.1(9) . . . no
C114 C18 C115 101.9(9) . . . no
C116 C19 C117 100.6(9) . . . no
C116 C19 C179 113.8(10) . . . no
C14 C19 C116 105.0(9) . . . no
C14 C19 C117 106.3(9) . . . no
C14 C19 C179 115.5(10) . . . no
C117 C19 C179 114.3(10) . . . no
C119 C110 C185 114.2(10) . . . no
C15 C110 C118 106.3(9) . . . no
C15 C110 C119 107.4(9) . . . no
C15 C110 C185 114.8(9) . . . no
C118 C110 C119 101.5(9) . . . no
C118 C110 C185 111.6(9) . . . no
C16 C111 C121 108.2(9) . . . no
C112 C111 C121 119.4(10) . . . no
C16 C111 C112 125.1(9) . . . no
C111 C112 C122 120.8(10) . . . no
C17 C112 C111 124.3(10) . . . no
C17 C112 C122 108.8(9) . . . no
C17 C113 C123 109.7(9) . . . no
C114 C113 C123 119.7(10) . . . no
C17 C113 C114 124.5(10) . . . no
C18 C114 C113 124.1(10) . . . no
C18 C114 C124 110.1(10) . . . no
C113 C114 C124 118.8(10) . . . no
C116 C115 C125 120.9(10) . . . no
C18 C115 C116 124.3(11) . . . no
C18 C115 C125 108.0(10) . . . no
C19 C116 C115 125.5(10) . . . no
C19 C116 C126 109.9(10) . . . no
C115 C116 C126 117.7(11) . . . no
C19 C117 C118 124.2(11) . . . no
C118 C117 C127 118.3(10) . . . no
C19 C117 C127 110.9(10) . . . no
C110 C118 C117 124.4(10) . . . no
C110 C118 C128 107.7(9) . . . no
C117 C118 C128 121.9(11) . . . no
C110 C119 C120 122.7(10) . . . no
C110 C119 C129 108.1(10) . . . no
C120 C119 C129 122.1(10) . . . no
C119 C120 C130 116.2(10) . . . no
C16 C120 C130 110.1(9) . . . no
C16 C120 C119 126.4(10) . . . no
C111 C121 C130 110.3(10) . . . no
C111 C121 C131 122.0(10) . . . no
C130 C121 C131 118.1(10) . . . no
C112 C122 C123 110.0(9) . . . no
C123 C122 C132 118.2(11) . . . no
C112 C122 C132 122.0(10) . . . no
C113 C123 C122 107.8(10) . . . no
C113 C123 C133 121.4(10) . . . no
C122 C123 C133 119.5(10) . . . no
C114 C124 C125 106.8(10) . . . no
C114 C124 C134 122.9(11) . . . no
C125 C124 C134 120.3(11) . . . no
C115 C125 C135 122.3(11) . . . no
C124 C125 C135 117.6(10) . . . no
C115 C125 C124 110.7(11) . . . no
C116 C126 C136 123.6(12) . . . no
C116 C126 C127 108.8(10) . . . no
C127 C126 C136 118.9(11) . . . no
C117 C127 C126 107.1(10) . . . no
C117 C127 C137 122.6(11) . . . no
C126 C127 C137 120.0(11) . . . no
C118 C128 C129 109.4(11) . . . no
C118 C128 C138 118.2(11) . . . no
C129 C128 C138 122.0(11) . . . no
C119 C129 C128 110.5(11) . . . no
C119 C129 C139 120.7(11) . . . no
C128 C129 C139 118.9(11) . . . no
C120 C130 C140 123.2(11) . . . no
C121 C130 C140 121.1(11) . . . no
C120 C130 C121 106.9(9) . . . no
C121 C131 C132 117.6(9) . . . no
C121 C131 C141 122.8(10) . . . no
C132 C131 C141 106.6(10) . . . no
C122 C132 C131 118.0(11) . . . no
C122 C132 C142 120.9(11) . . . no
C131 C132 C142 109.0(10) . . . no
C123 C133 C134 119.0(10) . . . no
C123 C133 C143 122.0(11) . . . no
C134 C133 C143 108.0(11) . . . no
C124 C134 C133 118.1(11) . . . no
C124 C134 C144 122.2(11) . . . no
C133 C134 C144 105.6(9) . . . no
C136 C135 C145 110.1(11) . . . no
C125 C135 C145 121.5(11) . . . no
C125 C135 C136 115.9(11) . . . no
C135 C136 C146 105.3(11) . . . no
C126 C136 C135 119.5(11) . . . no
C126 C136 C146 121.4(12) . . . no
C127 C137 C138 118.9(11) . . . no
C127 C137 C147 121.1(11) . . . no
C138 C137 C147 106.9(11) . . . no
C128 C138 C137 119.9(11) . . . no
C137 C138 C148 109.1(10) . . . no
C128 C138 C148 117.6(11) . . . no
C129 C139 C140 118.2(11) . . . no
C129 C139 C149 119.9(11) . . . no
C140 C139 C149 108.4(11) . . . no
C130 C140 C139 119.4(11) . . . no
C130 C140 C150 120.0(12) . . . no
C139 C140 C150 108.2(12) . . . no
C150 C141 C151 121.7(13) . . . no
C131 C141 C151 108.7(10) . . . no
C131 C141 C150 115.5(11) . . . no
C132 C142 C143 121.1(12) . . . no
C132 C142 C151 107.3(10) . . . no
C143 C142 C151 119.8(12) . . . no
C133 C143 C142 118.3(12) . . . no
C142 C143 C152 119.7(12) . . . no
C133 C143 C152 108.9(11) . . . no
C134 C144 C145 117.9(11) . . . no
C134 C144 C152 110.0(11) . . . no
C145 C144 C152 120.2(11) . . . no
C135 C145 C144 120.3(11) . . . no
C135 C145 C153 109.1(11) . . . no
C144 C145 C153 117.9(10) . . . no
C136 C146 C153 108.3(11) . . . no
C147 C146 C153 120.0(11) . . . no
C136 C146 C147 118.8(11) . . . no
C137 C147 C154 109.1(11) . . . no
C137 C147 C146 119.7(12) . . . no
C146 C147 C154 119.6(12) . . . no
C138 C148 C149 120.7(12) . . . no
C138 C148 C154 106.4(11) . . . no
C149 C148 C154 122.1(12) . . . no
C139 C149 C155 108.9(12) . . . no
C139 C149 C148 120.8(12) . . . no
C148 C149 C155 116.4(12) . . . no
C141 C150 C155 115.3(12) . . . no
C140 C150 C141 122.5(12) . . . no
C140 C150 C155 110.1(11) . . . no
C141 C151 C142 108.4(11) . . . no
C141 C151 C156 119.3(12) . . . no
C142 C151 C156 120.1(12) . . . no
C143 C152 C144 107.5(11) . . . no
C143 C152 C157 122.5(12) . . . no
C144 C152 C157 119.8(12) . . . no
C145 C153 C146 107.2(11) . . . no
C145 C153 C158 122.2(12) . . . no
C146 C153 C158 119.7(12) . . . no
C147 C154 C159 120.1(12) . . . no
C147 C154 C148 108.6(11) . . . no
C148 C154 C159 120.4(12) . . . no
C150 C155 C160 121.7(13) . . . no
C149 C155 C150 104.3(12) . . . no
C149 C155 C160 123.4(13) . . . no
C157 C156 C160 112.7(12) . . . no
C151 C156 C160 118.8(13) . . . no
C151 C156 C157 117.6(12) . . . no
C152 C157 C156 120.3(13) . . . no
C156 C157 C158 104.6(11) . . . no
C152 C157 C158 122.0(12) . . . no
C153 C158 C159 119.7(12) . . . no
C153 C158 C157 117.9(12) . . . no
C157 C158 C159 109.2(12) . . . no
C154 C159 C158 120.9(12) . . . no
C154 C159 C160 117.8(13) . . . no
C158 C159 C160 108.8(12) . . . no
C155 C160 C159 119.9(13) . . . no
C156 C160 C159 104.7(12) . . . no
C155 C160 C156 123.1(14) . . . no
C16 C161 C166 122.0(12) . . . no
C162 C161 C166 116.1(13) . . . no
C16 C161 C162 121.9(12) . . . no
C161 C162 C163 121.7(13) . . . no
C162 C163 C164 120.8(14) . . . no
C163 C164 C165 119.5(13) . . . no
C164 C165 C166 116.9(12) . . . no
C161 C166 C165 125.0(13) . . . no
C168 C167 C172 117.2(12) . . . no
C17 C167 C168 123.1(11) . . . no
C17 C167 C172 119.7(11) . . . no
C167 C168 C169 122.9(12) . . . no
C168 C169 C170 120.5(14) . . . no
C169 C170 C171 119.6(13) . . . no
C170 C171 C172 118.3(12) . . . no
C167 C172 C171 121.5(12) . . . no
C18 C173 C174 123.1(11) . . . no
C18 C173 C178 121.9(11) . . . no
C174 C173 C178 115.0(12) . . . no
C173 C174 C175 121.2(12) . . . no
C174 C175 C176 124.6(13) . . . no
C175 C176 C177 118.2(13) . . . no
C176 C177 C178 118.8(13) . . . no
C173 C178 C177 122.3(12) . . . no
C19 C179 C180 125.9(13) . . . no
C19 C179 C184 123.8(12) . . . no
C180 C179 C184 109.7(14) . . . no
C179 C180 C181 126.3(16) . . . no
C180 C181 C182 123.6(16) . . . no
C181 C182 C183 114.1(16) . . . no
C182 C183 C184 121.1(16) . . . no
C179 C184 C183 124.5(14) . . . no
C110 C185 C186 123.6(12) . . . no
C110 C185 C190 121.2(11) . . . no
C186 C185 C190 114.9(12) . . . no
C185 C186 C187 122.1(14) . . . no
C186 C187 C188 123.0(14) . . . no
C187 C188 C189 117.5(14) . . . no
C188 C189 C190 119.0(13) . . . no
C185 C190 C189 123.0(12) . . . no
O21 C27 C28 105.2(18) . . . yes
C27 C28 C29 105.9(19) . . . no
C28 C29 C210 107.7(19) . . . no
C161 C162 H162 119.00 . . . no
C163 C162 H162 119.00 . . . no
C162 C163 H163 120.00 . . . no
C164 C163 H163 120.00 . . . no
C165 C164 H164 120.00 . . . no
C163 C164 H164 120.00 . . . no
C164 C165 H165 122.00 . . . no
C166 C165 H165 122.00 . . . no
C161 C166 H166 118.00 . . . no
C165 C166 H166 117.00 . . . no
C169 C168 H168 119.00 . . . no
C167 C168 H168 119.00 . . . no
C170 C169 H169 120.00 . . . no
C168 C169 H169 120.00 . . . no
C171 C170 H170 120.00 . . . no
C169 C170 H170 120.00 . . . no
C170 C171 H171 121.00 . . . no
C172 C171 H171 121.00 . . . no
C167 C172 H172 119.00 . . . no
C171 C172 H172 119.00 . . . no
C173 C174 H174 119.00 . . . no
C175 C174 H174 120.00 . . . no
C176 C175 H175 118.00 . . . no
C174 C175 H175 118.00 . . . no
C175 C176 H176 121.00 . . . no
C177 C176 H176 121.00 . . . no
C176 C177 H177 121.00 . . . no
C178 C177 H177 121.00 . . . no
C173 C178 H178 119.00 . . . no
C177 C178 H178 119.00 . . . no
C179 C180 H180 117.00 . . . no
C181 C180 H180 117.00 . . . no
C182 C181 H181 118.00 . . . no
C180 C181 H181 118.00 . . . no
C181 C182 H182 123.00 . . . no
C183 C182 H182 123.00 . . . no
C182 C183 H183 120.00 . . . no
C184 C183 H183 119.00 . . . no
C183 C184 H184 118.00 . . . no
C179 C184 H184 118.00 . . . no
C185 C186 H186 119.00 . . . no
C187 C186 H186 119.00 . . . no
C186 C187 H187 119.00 . . . no
C188 C187 H187 118.00 . . . no
C189 C188 H188 121.00 . . . no
C187 C188 H188 121.00 . . . no
C188 C189 H189 120.00 . . . no
C190 C189 H189 121.00 . . . no
C189 C190 H190 118.00 . . . no
C185 C190 H190 119.00 . . . no
N21 C21 H21" 109.00 . . . no
H21 C21 H21' 110.00 . . . no
H21 C21 H21" 109.00 . . . no
H21' C21 H21" 109.00 . . . no
N21 C21 H21 110.00 . . . no
N21 C21 H21' 109.00 . . . no
N21 C22 H22 109.00 . . . no
H22 C22 H22" 110.00 . . . no
H22' C22 H22" 110.00 . . . no
N21 C22 H22' 109.00 . . . no
N21 C22 H22" 109.00 . . . no
H22 C22 H22' 109.00 . . . no
N22 C23 H23 109.00 . . . no
N22 C23 H23' 109.00 . . . no
N22 C23 H23" 109.00 . . . no
H23' C23 H23" 110.00 . . . no
H23 C23 H23' 109.00 . . . no
H23 C23 H23" 109.00 . . . no
N22 C24 H24 109.00 . . . no
H24 C24 H24' 109.00 . . . no
N22 C24 H24' 109.00 . . . no
N22 C24 H24" 109.00 . . . no
H24' C24 H24" 110.00 . . . no
H24 C24 H24" 109.00 . . . no
H25 C25 H25' 109.00 . . . no
N23 C25 H25" 110.00 . . . no
N23 C25 H25 110.00 . . . no
H25 C25 H25" 109.00 . . . no
H25' C25 H25" 109.00 . . . no
N23 C25 H25' 109.00 . . . no
N23 C26 H26 110.00 . . . no
H26 C26 H26' 110.00 . . . no
H26 C26 H26" 109.00 . . . no
H26' C26 H26" 109.00 . . . no
N23 C26 H26" 109.00 . . . no
N23 C26 H26' 109.00 . . . no
O21 C27 H27' 111.00 . . . no
O21 C27 H27 111.00 . . . no
H27 C27 H27' 109.00 . . . no
C28 C27 H27 111.00 . . . no
C28 C27 H27' 111.00 . . . no
C27 C28 H28' 110.00 . . . no
H28 C28 H28' 109.00 . . . no
C29 C28 H28 111.00 . . . no
C29 C28 H28' 111.00 . . . no
C27 C28 H28 111.00 . . . no
C210 C29 H29 110.00 . . . no
C210 C29 H29' 110.00 . . . no
H29 C29 H29' 108.00 . . . no
C28 C29 H29' 110.00 . . . no
C28 C29 H29 110.00 . . . no
O21 C210 C29 104.8(18) . . . yes
O22 C211 C212 105.8(16) . . . yes
C211 C212 C213 107(2) . . . no
C212 C213 C214 107.0(19) . . . no
O22 C214 C213 106(2) . . . yes
O21 C210 H210' 111.00 . . . no
O21 C210 H210 111.00 . . . no
C29 C210 H210' 111.00 . . . no
C29 C210 H210 111.00 . . . no
H210' C210 H210 109.00 . . . no
O22 C211 H211' 111.00 . . . no
O22 C211 H211 111.00 . . . no
C212 C211 H211' 110.00 . . . no
C212 C211 H211 110.00 . . . no
H211' C211 H211 109.00 . . . no
C211 C212 H212' 110.00 . . . no
C211 C212 H212 110.00 . . . no
C213 C212 H212' 110.00 . . . no
C213 C212 H212 110.00 . . . no
H212' C212 H212 109.00 . . . no
C212 C213 H213' 110.00 . . . no
C212 C213 H213 110.00 . . . no
C214 C213 H213' 110.00 . . . no
C214 C213 H213 110.00 . . . no
H213' C213 H213 109.00 . . . no
O22 C214 H214' 110.00 . . . no
O22 C214 H214 111.00 . . . no
C213 C214 H214' 111.00 . . . no
C213 C214 H214 111.00 . . . no
H214' C214 H214 109.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr2 N21 2.061(13) . . yes
Zr2 O21 2.21(2) . . yes
Zr2 O22 2.26(2) . . yes
Zr2 N22 1.90(2) . . yes
Zr2 N23 1.894(19) . . yes
O21 C210 1.42(3) . . yes
O21 C27 1.42(3) . . yes
O22 C214 1.42(3) . . yes
O22 C211 1.41(3) . . yes
N21 C22 1.459(19) . . yes
N21 C21 1.459(19) . . yes
N22 C23 1.46(3) . . yes
N22 C24 1.46(3) . . yes
N23 C26 1.46(3) . . yes
N23 C25 1.46(3) . . yes
C11 C15 1.417(15) . . no
C11 C12 1.406(15) . . no
C11 C16 1.523(15) . . no
C12 C17 1.470(16) . . no
C12 C13 1.435(16) . . no
C13 C18 1.516(16) . . no
C13 C14 1.416(16) . . no
C14 C15 1.432(15) . . no
C14 C19 1.525(16) . . no
C15 C110 1.523(15) . . no
C16 C161 1.474(19) . . no
C16 C111 1.543(16) . . no
C16 C120 1.516(16) . . no
C17 C113 1.531(16) . . no
C17 C112 1.511(15) . . no
C17 C167 1.547(17) . . no
C18 C115 1.532(16) . . no
C18 C173 1.550(17) . . no
C18 C114 1.535(15) . . no
C19 C179 1.475(17) . . no
C19 C116 1.518(16) . . no
C19 C117 1.528(15) . . no
C110 C118 1.546(16) . . no
C110 C119 1.515(15) . . no
C110 C185 1.527(17) . . no
C111 C121 1.424(15) . . no
C111 C112 1.360(15) . . no
C112 C122 1.444(16) . . no
C113 C123 1.438(15) . . no
C113 C114 1.400(16) . . no
C114 C124 1.428(17) . . no
C115 C125 1.425(17) . . no
C115 C116 1.367(17) . . no
C116 C126 1.418(16) . . no
C117 C118 1.405(16) . . no
C117 C127 1.412(17) . . no
C118 C128 1.420(17) . . no
C119 C120 1.383(16) . . no
C119 C129 1.418(18) . . no
C120 C130 1.449(16) . . no
C121 C130 1.458(18) . . no
C121 C131 1.419(17) . . no
C122 C123 1.412(15) . . no
C122 C132 1.377(15) . . no
C123 C133 1.392(17) . . no
C124 C134 1.383(15) . . no
C124 C125 1.465(17) . . no
C125 C135 1.424(18) . . no
C126 C136 1.385(18) . . no
C126 C127 1.472(18) . . no
C127 C137 1.387(18) . . no
C128 C138 1.442(18) . . no
C128 C129 1.404(18) . . no
C129 C139 1.422(17) . . no
C130 C140 1.387(17) . . no
C131 C141 1.470(17) . . no
C131 C132 1.495(16) . . no
C132 C142 1.451(18) . . no
C133 C134 1.474(16) . . no
C133 C143 1.423(17) . . no
C134 C144 1.448(17) . . no
C135 C136 1.454(18) . . no
C135 C145 1.433(17) . . no
C136 C146 1.477(18) . . no
C137 C147 1.457(18) . . no
C137 C138 1.434(18) . . no
C138 C148 1.468(18) . . no
C139 C140 1.423(19) . . no
C139 C149 1.47(2) . . no
C140 C150 1.439(19) . . no
C141 C150 1.439(18) . . no
C141 C151 1.458(19) . . no
C142 C151 1.487(18) . . no
C142 C143 1.326(18) . . no
C143 C152 1.439(18) . . no
C144 C152 1.416(18) . . no
C144 C145 1.421(18) . . no
C145 C153 1.422(17) . . no
C146 C153 1.483(18) . . no
C146 C147 1.402(18) . . no
C147 C154 1.426(18) . . no
C148 C154 1.453(18) . . no
C148 C149 1.35(2) . . no
C149 C155 1.477(19) . . no
C150 C155 1.48(2) . . no
C151 C156 1.42(2) . . no
C152 C157 1.364(19) . . no
C153 C158 1.381(18) . . no
C154 C159 1.42(2) . . no
C155 C160 1.36(2) . . no
C156 C157 1.430(19) . . no
C156 C160 1.42(2) . . no
C157 C158 1.429(19) . . no
C158 C159 1.434(19) . . no
C159 C160 1.44(2) . . no
C161 C162 1.395(18) . . no
C161 C166 1.342(19) . . no
C162 C163 1.376(19) . . no
C163 C164 1.36(2) . . no
C164 C165 1.41(2) . . no
C165 C166 1.397(18) . . no
C167 C168 1.388(18) . . no
C167 C172 1.345(18) . . no
C168 C169 1.360(19) . . no
C169 C170 1.326(19) . . no
C170 C171 1.42(2) . . no
C171 C172 1.410(19) . . no
C173 C178 1.405(18) . . no
C173 C174 1.383(18) . . no
C174 C175 1.357(18) . . no
C175 C176 1.33(2) . . no
C176 C177 1.37(2) . . no
C177 C178 1.415(18) . . no
C179 C180 1.28(2) . . no
C179 C184 1.34(2) . . no
C180 C181 1.38(2) . . no
C181 C182 1.25(2) . . no
C182 C183 1.32(2) . . no
C183 C184 1.39(2) . . no
C185 C186 1.328(19) . . no
C185 C190 1.387(19) . . no
C186 C187 1.40(2) . . no
C187 C188 1.31(2) . . no
C188 C189 1.37(2) . . no
C189 C190 1.40(2) . . no
C27 C28 1.51(4) . . no
C28 C29 1.50(4) . . no
C29 C210 1.50(4) . . no
C162 H162 0.9500 . . no
C163 H163 0.9500 . . no
C164 H164 0.9500 . . no
C165 H165 0.9500 . . no
C166 H166 0.9500 . . no
C168 H168 0.9500 . . no
C169 H169 0.9500 . . no
C170 H170 0.9500 . . no
C171 H171 0.9500 . . no
C172 H172 0.9500 . . no
C174 H174 0.9500 . . no
C175 H175 0.9500 . . no
C176 H176 0.9500 . . no
C177 H177 0.9500 . . no
C178 H178 0.9500 . . no
C180 H180 0.9500 . . no
C181 H181 0.9500 . . no
C182 H182 0.9500 . . no
C183 H183 0.9500 . . no
C184 H184 0.9500 . . no
C186 H186 0.9500 . . no
C187 H187 0.9500 . . no
C188 H188 0.9500 . . no
C189 H189 0.9500 . . no
C190 H190 0.9500 . . no
C21 H21 0.9800 . . no
C21 H21' 0.9800 . . no
C21 H21" 0.9800 . . no
C22 H22' 0.9800 . . no
C22 H22" 0.9800 . . no
C22 H22 0.9800 . . no
C23 H23 0.9800 . . no
C23 H23' 0.9800 . . no
C23 H23" 0.9800 . . no
C24 H24 0.9800 . . no
C24 H24" 0.9800 . . no
C24 H24' 0.9800 . . no
C25 H25' 0.9800 . . no
C25 H25" 0.9800 . . no
C25 H25 0.9800 . . no
C26 H26 0.9800 . . no
C26 H26' 0.9800 . . no
C26 H26" 0.9800 . . no
C27 H27' 0.9900 . . no
C27 H27 0.9900 . . no
C28 H28 0.9900 . . no
C28 H28' 0.9900 . . no
C29 H29 0.9900 . . no
C29 H29' 0.9900 . . no
C211 C212 1.51(4) . . no
C212 C213 1.50(4) . . no
C213 C214 1.51(4) . . no
C210 H210' 0.9900 . . no
C210 H210 0.9900 . . no
C211 H211' 0.9900 . . no
C211 H211 0.9900 . . no
C212 H212' 0.9900 . . no
C212 H212 0.9900 . . no
C213 H213' 0.9900 . . no
C213 H213 0.9900 . . no
C214 H214' 0.9900 . . no
C214 H214 0.9900 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O21 N23 2.85(2) . . no
O21 C24 3.34(3) . . no
O21 C25 3.15(3) . . no
O21 N22 2.95(3) . . no
O21 N21 3.14(2) . . no
O22 N21 3.08(2) . . no
O22 N22 2.82(3) . . no
O22 C23 3.36(3) . . no
O22 N23 2.98(3) . . no
O21 H25' 2.8500 . . no
N21 O21 3.14(2) . . no
N21 O22 3.08(2) . . no
N22 C27 2.84(3) . . no
N22 C214 2.99(4) . . no
N22 O22 2.82(3) . . no
N22 O21 2.95(3) . . no
N23 C214 3.13(3) . . no
N23 C210 3.42(3) . . no
N23 O21 2.85(2) . . no
N23 O22 2.98(3) . . no
N22 H214' 2.4900 . . no
N22 H27 2.1400 . . no
N23 H214 2.5000 . . no
C21 C210 3.52(3) . . no
C22 C136 3.570(19) . 3_565 no
C22 C135 3.56(2) . 3_565 no
C23 C27 3.58(3) . . no
C24 C214 3.58(4) . . no
C24 C27 3.15(3) . . no
C27 C180 3.57(3) . 3_565 no
C27 C24 3.15(3) . . no
C27 C181 3.43(3) . 3_565 no
C27 C23 3.58(3) . . no
C28 C180 3.53(3) . 3_565 no
C29 C148 3.53(3) . 2_555 no
C29 C124 3.56(2) . . no
C29 C134 3.45(3) . . no
C111 C188 3.522(18) . 2_655 no
C11 H212' 2.9500 . 3_665 no
C11 H190 3.0200 . . no
C11 H166 3.0300 . . no
C12 H172 2.6500 . . no
C13 H178 2.5900 . . no
C13 H172 3.0100 . . no
C15 H190 2.6400 . . no
C17 H166 3.0700 . . no
C119 C162 3.562(18) . . no
C21 H210' 2.7700 . . no
C22 H23' 2.8400 . . no
C122 C168 3.490(17) . . no
C23 H27 2.6400 . . no
C23 H22' 3.0100 . . no
C23 H214' 3.0300 . . no
C124 C29 3.56(2) . . no
C24 H27 2.7000 . . no
C24 H214' 2.8700 . . no
C124 C174 3.550(17) . . no
C24 H27' 3.0300 . . no
C125 C174 3.538(17) . . no
C25 H188 3.0700 . 1_565 no
C25 H24 3.0800 . . no
C26 H21' 2.9200 . . no
C27 H24' 2.8800 . . no
C128 C186 3.497(18) . . no
C28 H180 3.0300 . 3_565 no
C128 C144 3.599(17) . 2_545 no
C134 C29 3.45(3) . . no
C135 C22 3.56(2) . 3_565 no
C136 C22 3.570(19) . 3_565 no
C137 C152 3.573(18) . 2_545 no
C137 C143 3.544(17) . 2_545 no
C138 C144 3.518(17) . 2_545 no
C139 C177 3.558(18) . 4_555 no
C143 C137 3.544(17) . 2_555 no
C144 C138 3.518(17) . 2_555 no
C144 C128 3.599(17) . 2_555 no
C146 C165 3.585(18) . 1_455 no
C148 C29 3.53(3) . 2_545 no
C152 C137 3.573(18) . 2_555 no
C153 C187 3.481(19) . 2_555 no
C153 C186 3.507(19) . 2_555 no
C155 C181 3.400(19) . 4_555 no
C157 C184 3.60(2) . 2_555 no
C162 C119 3.562(18) . . no
C162 C190 3.453(19) . . no
C165 C146 3.585(18) . 1_655 no
C166 C188 3.57(2) . 2_655 no
C168 C122 3.490(17) . . no
C171 C211 3.46(2) . 3_665 no
C172 C211 3.33(2) . 3_665 no
C174 C124 3.550(17) . . no
C174 C125 3.538(17) . . no
C177 C139 3.558(18) . 4_554 no
C178 C180 3.50(2) . . no
C180 C28 3.53(3) . 3_565 no
C180 C27 3.57(3) . 3_565 no
C180 C178 3.50(2) . . no
C181 C27 3.43(3) . 3_565 no
C181 C155 3.400(19) . 4_554 no
C184 C157 3.60(2) . 2_545 no
C186 C153 3.507(19) . 2_545 no
C186 C128 3.497(18) . . no
C187 C153 3.481(19) . 2_545 no
C188 C166 3.57(2) . 2_645 no
C188 C111 3.522(18) . 2_645 no
C190 C162 3.453(19) . . no
C210 C21 3.52(3) . . no
C111 H188 2.9500 . 2_655 no
C211 C172 3.33(2) . 3_665 no
C211 C171 3.46(2) . 3_665 no
C111 H166 2.8000 . . no
C112 H168 2.5900 . . no
C112 H166 3.0200 . . no
C114 H174 2.9200 . . no
C214 C24 3.58(4) . . no
C115 H180 3.0800 . . no
C115 H174 3.0300 . . no
C116 H180 2.8100 . . no
C117 H184 2.5400 . . no
C118 H184 3.0000 . . no
C118 H186 2.6400 . . no
C119 H162 2.9600 . . no
C120 H162 2.4900 . . no
C122 H163 2.8800 . 2_655 no
C122 H168 2.9100 . . no
C123 H163 2.7600 . 2_655 no
C124 H29 2.8700 . . no
C124 H174 2.9800 . . no
C125 H175 2.8700 . 3_565 no
C125 H174 3.0300 . . no
C126 H23' 2.9800 . 3_565 no
C128 H186 2.9100 . . no
C130 H26 2.8400 . 2_645 no
C134 H29' 2.9300 . . no
C139 H177 2.9600 . 4_555 no
C142 H23" 2.9900 . 4_565 no
C145 H186 3.0100 . 2_555 no
C146 H165 2.9900 . 1_455 no
C147 H164 2.9800 . 1_455 no
C148 H29' 2.7300 . 2_545 no
C149 H28 3.1000 . 2_545 no
C149 H181 3.0100 . 4_555 no
C151 H23" 3.0100 . 4_565 no
C153 H186 2.9400 . 2_555 no
C153 H187 2.8500 . 2_555 no
C155 H181 2.5500 . 4_555 no
C157 H184 2.8700 . 2_555 no
C162 H25 3.0300 . 2_645 no
C162 H190 2.9700 . . no
C165 H211 3.0400 . 3_665 no
C165 H187 2.9800 . 2_655 no
C166 H211 3.0500 . 3_665 no
C166 H188 3.0400 . 2_655 no
C167 H166 2.7900 . . no
C168 H166 3.0500 . . no
C169 H26" 3.0900 . . no
C171 H171 3.0200 . 3_665 no
C171 H211' 2.7800 . 3_665 no
C172 H211' 2.7700 . 3_665 no
C173 H180 2.8900 . . no
C174 H21 3.1000 . . no
C177 H170 3.1000 . 3_665 no
C178 H180 2.6900 . . no
C178 H172 2.8800 . . no
C180 H28 3.0900 . 3_565 no
C181 H27' 2.8400 . 3_565 no
C181 H28 3.0600 . 3_565 no
C189 H213 2.9200 . 3_665 no
C190 H213 3.0500 . 3_665 no
C190 H212' 3.0600 . 3_665 no
C210 H21 3.0900 . . no
C211 H172 3.0400 . 3_665 no
C212 H190 2.9400 . 3_665 no
H210' H21 2.3900 . . no
H210' C21 2.7700 . . no
H211' C171 2.7800 . 3_665 no
H211' H171 2.4500 . 3_665 no
H211' H172 2.4100 . 3_665 no
H211' C172 2.7700 . 3_665 no
H212' H190 2.1700 . 3_665 no
H212' C190 3.0600 . 3_665 no
H212' C11 2.9500 . 3_665 no
H214' C24 2.8700 . . no
H214' H24" 2.5400 . . no
H214' C23 3.0300 . . no
H214' N22 2.4900 . . no
H21 C174 3.1000 . . no
H21 H29 2.5300 . . no
H21 C210 3.0900 . . no
H21 H210' 2.3900 . . no
H21' H26" 2.4600 . . no
H21' C26 2.9200 . . no
H21" H171 2.5600 . 3_665 no
H21" H22 2.1700 . . no
H22 H21" 2.1700 . . no
H22' H23' 2.1200 . . no
H22' C23 3.0100 . . no
H23 H27 2.5400 . . no
H23 H24' 2.2400 . . no
H23' H22' 2.1200 . . no
H23' C126 2.9800 . 3_565 no
H23' C22 2.8400 . . no
H23" C151 3.0100 . 4_564 no
H23" H24" 2.4900 . . no
H23" C142 2.9900 . 4_564 no
H24 H25' 2.2400 . . no
H24 C25 3.0800 . . no
H24' H23 2.2400 . . no
H24' C27 2.8800 . . no
H24' H27 2.4700 . . no
H24' H27' 2.5600 . . no
H24" H214' 2.5400 . . no
H24" H23" 2.4900 . . no
H25 H26 2.5400 . . no
H25 C162 3.0300 . 2_655 no
H25' H24 2.2400 . . no
H25' O21 2.8500 . . no
H25" H26 2.2200 . . no
H26 C130 2.8400 . 2_655 no
H26 H25 2.5400 . . no
H26 H25" 2.2200 . . no
H26" H21' 2.4600 . . no
H26" C169 3.0900 . . no
H27 C23 2.6400 . . no
H27 N22 2.1400 . . no
H27 H24' 2.4700 . . no
H27 C24 2.7000 . . no
H27 H23 2.5400 . . no
H27' C181 2.8400 . 3_565 no
H27' H181 2.5900 . 3_565 no
H27' C24 3.0300 . . no
H27' H24' 2.5600 . . no
H28 C149 3.1000 . 2_555 no
H28 H180 2.5600 . 3_565 no
H28 C180 3.0900 . 3_565 no
H28 C181 3.0600 . 3_565 no
H28 H181 2.5300 . 3_565 no
H29 H21 2.5300 . . no
H29 C124 2.8700 . . no
H29' C134 2.9300 . . no
H29' C148 2.7300 . 2_555 no
H162 C119 2.9600 . . no
H162 C120 2.4900 . . no
H163 C123 2.7600 . 2_645 no
H163 C122 2.8800 . 2_645 no
H164 C147 2.9800 . 1_655 no
H165 C146 2.9900 . 1_655 no
H166 C168 3.0500 . . no
H166 C17 3.0700 . . no
H166 C11 3.0300 . . no
H166 C167 2.7900 . . no
H166 C111 2.8000 . . no
H166 C112 3.0200 . . no
H168 C112 2.5900 . . no
H168 C122 2.9100 . . no
H170 C177 3.1000 . 3_665 no
H171 C171 3.0200 . 3_665 no
H171 H171 2.5700 . 3_665 no
H171 H211' 2.4500 . 3_665 no
H171 H21" 2.5600 . 3_665 no
H172 C12 2.6500 . . no
H172 C178 2.8800 . . no
H172 H178 2.5800 . . no
H172 C13 3.0100 . . no
H172 H211' 2.4100 . 3_665 no
H172 C211 3.0400 . 3_665 no
H174 C125 3.0300 . . no
H174 C124 2.9800 . . no
H174 C114 2.9200 . . no
H174 C115 3.0300 . . no
H175 C125 2.8700 . 3_565 no
H177 C139 2.9600 . 4_554 no
H178 C13 2.5900 . . no
H178 H212 2.3200 . 3_665 no
H178 H172 2.5800 . . no
H180 C116 2.8100 . . no
H180 C115 3.0800 . . no
H180 C178 2.6900 . . no
H180 C28 3.0300 . 3_565 no
H180 C173 2.8900 . . no
H180 H28 2.5600 . 3_565 no
H181 C149 3.0100 . 4_554 no
H181 C155 2.5500 . 4_554 no
H181 H27' 2.5900 . 3_565 no
H181 H28 2.5300 . 3_565 no
H184 C118 3.0000 . . no
H184 C157 2.8700 . 2_545 no
H184 C117 2.5400 . . no
H186 C145 3.0100 . 2_545 no
H186 C153 2.9400 . 2_545 no
H186 C118 2.6400 . . no
H186 C128 2.9100 . . no
H187 C165 2.9800 . 2_645 no
H187 C153 2.8500 . 2_545 no
H188 C25 3.0700 . 1_545 no
H188 C166 3.0400 . 2_645 no
H188 C111 2.9500 . 2_645 no
H189 H213 2.4300 . 3_665 no
H190 H212' 2.1700 . 3_665 no
H190 C212 2.9400 . 3_665 no
H190 C11 3.0200 . . no
H190 C15 2.6400 . . no
H190 C162 2.9700 . . no
H211 C165 3.0400 . 3_665 no
H211 C166 3.0500 . 3_665 no
H212 H178 2.3200 . 3_665 no
H213 C189 2.9200 . 3_665 no
H213 C190 3.0500 . 3_665 no
H213 H189 2.4300 . 3_665 no
H214 N23 2.5000 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C214 H214' N22 0.9900 2.4900 2.99(4) 111.00 . yes
C27 H27 N22 0.9900 2.1400 2.84(3) 126.00 . yes
C214 H214 N23 0.9900 2.5000 3.13(3) 121.00 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N22 Zr2 N21 C21 -166.7(14) . . . . no
N22 Zr2 N21 C22 10.2(15) . . . . no
N23 Zr2 N21 C21 17.0(15) . . . . no
N23 Zr2 N21 C22 -166.1(12) . . . . no
O21 Zr2 N22 C23 -117(2) . . . . no
O21 Zr2 N22 C24 59(2) . . . . no
O22 Zr2 N22 C23 67(2) . . . . no
O22 Zr2 N22 C24 -117(2) . . . . no
N21 Zr2 N22 C23 -21(3) . . . . no
N21 Zr2 N22 C24 154.8(17) . . . . no
N23 Zr2 N22 C23 155(2) . . . . no
N23 Zr2 N22 C24 -29(2) . . . . no
O21 Zr2 N23 C25 -48.8(17) . . . . no
O21 Zr2 N23 C26 118.7(16) . . . . no
O22 Zr2 N23 C25 126.0(17) . . . . no
N21 Zr2 O21 C27 -83.3(13) . . . . no
N21 Zr2 O21 C210 47.4(18) . . . . no
N22 Zr2 O21 C27 35.0(14) . . . . no
N22 Zr2 O21 C210 165.7(18) . . . . no
N23 Zr2 O21 C27 159.3(14) . . . . no
N23 Zr2 O21 C210 -70.0(18) . . . . no
N21 Zr2 O22 C211 -22(3) . . . . no
N21 Zr2 O22 C214 -178.4(16) . . . . no
N22 Zr2 O22 C211 -140(3) . . . . no
N22 Zr2 O22 C214 63.5(16) . . . . no
N23 Zr2 O22 C211 96(3) . . . . no
N23 Zr2 O22 C214 -60.9(16) . . . . no
O21 Zr2 N21 C21 -72.5(14) . . . . no
O21 Zr2 N21 C22 104.4(13) . . . . no
O22 Zr2 N21 C21 108.7(14) . . . . no
O22 Zr2 N21 C22 -74.4(13) . . . . no
O22 Zr2 N23 C26 -66.5(17) . . . . no
N21 Zr2 N23 C25 -142.4(15) . . . . no
N21 Zr2 N23 C26 25.0(18) . . . . no
N22 Zr2 N23 C25 42(2) . . . . no
N22 Zr2 N23 C26 -151.0(16) . . . . no
Zr2 O21 C27 C28 118.6(16) . . . . no
C210 O21 C27 C28 -16(3) . . . . no
C27 O21 C210 C29 12(3) . . . . no
Zr2 O21 C210 C29 -114.4(18) . . . . no
C211 O22 C214 C213 8(3) . . . . no
C214 O22 C211 C212 -8(3) . . . . no
Zr2 O22 C211 C212 -163(2) . . . . no
Zr2 O22 C214 C213 172.0(18) . . . . no
C15 C11 C16 C111 -131.4(11) . . . . no
C16 C11 C15 C14 159.3(10) . . . . no
C12 C11 C16 C111 24.5(15) . . . . no
C16 C11 C15 C110 0.4(17) . . . . no
C16 C11 C12 C13 -160.0(11) . . . . no
C16 C11 C12 C17 -1.7(18) . . . . no
C12 C11 C15 C14 0.4(12) . . . . no
C12 C11 C15 C110 -158.5(10) . . . . no
C15 C11 C16 C161 102.1(13) . . . . no
C12 C11 C16 C161 -102.0(13) . . . . no
C15 C11 C12 C13 -1.4(12) . . . . no
C12 C11 C16 C120 132.1(11) . . . . no
C15 C11 C12 C17 156.8(11) . . . . no
C15 C11 C16 C120 -23.8(14) . . . . no
C13 C12 C17 C112 130.8(11) . . . . no
C11 C12 C13 C14 1.9(13) . . . . no
C13 C12 C17 C113 23.4(14) . . . . no
C11 C12 C17 C167 103.5(13) . . . . no
C17 C12 C13 C18 -0.4(17) . . . . no
C11 C12 C17 C113 -130.8(11) . . . . no
C13 C12 C17 C167 -102.3(13) . . . . no
C11 C12 C13 C18 157.7(10) . . . . no
C11 C12 C17 C112 -23.3(15) . . . . no
C17 C12 C13 C14 -156.2(10) . . . . no
C12 C13 C18 C114 -22.3(14) . . . . no
C12 C13 C18 C173 104.8(12) . . . . no
C14 C13 C18 C173 -102.0(12) . . . . no
C12 C13 C18 C115 -131.1(11) . . . . no
C18 C13 C14 C19 2.8(16) . . . . no
C12 C13 C14 C15 -1.7(12) . . . . no
C18 C13 C14 C15 -158.2(10) . . . . no
C12 C13 C14 C19 159.3(10) . . . . no
C14 C13 C18 C114 130.8(10) . . . . no
C14 C13 C18 C115 22.1(13) . . . . no
C13 C14 C19 C116 -25.6(14) . . . . no
C19 C14 C15 C11 -160.7(10) . . . . no
C15 C14 C19 C179 -101.7(13) . . . . no
C19 C14 C15 C110 -1.6(17) . . . . no
C13 C14 C15 C110 159.9(10) . . . . no
C13 C14 C19 C117 -131.6(11) . . . . no
C15 C14 C19 C116 132.2(11) . . . . no
C13 C14 C15 C11 0.8(12) . . . . no
C15 C14 C19 C117 26.2(14) . . . . no
C13 C14 C19 C179 100.6(13) . . . . no
C11 C15 C110 C118 131.9(11) . . . . no
C14 C15 C110 C119 -131.9(11) . . . . no
C11 C15 C110 C119 23.9(15) . . . . no
C11 C15 C110 C185 -104.2(13) . . . . no
C14 C15 C110 C118 -23.9(14) . . . . no
C14 C15 C110 C185 100.0(13) . . . . no
C161 C16 C111 C112 101.2(14) . . . . no
C11 C16 C111 C121 126.4(10) . . . . no
C120 C16 C161 C162 14.7(17) . . . . no
C120 C16 C161 C166 -167.8(12) . . . . no
C120 C16 C111 C112 -134.3(12) . . . . no
C11 C16 C161 C162 -107.0(13) . . . . no
C11 C16 C161 C166 70.5(15) . . . . no
C161 C16 C120 C130 111.0(11) . . . . no
C111 C16 C161 C162 132.6(12) . . . . no
C111 C16 C161 C166 -49.8(16) . . . . no
C11 C16 C120 C119 24.4(16) . . . . no
C11 C16 C111 C112 -23.2(15) . . . . no
C161 C16 C111 C121 -109.2(11) . . . . no
C11 C16 C120 C130 -124.2(10) . . . . no
C111 C16 C120 C130 -14.6(12) . . . . no
C120 C16 C111 C121 15.4(12) . . . . no
C111 C16 C120 C119 134.0(12) . . . . no
C161 C16 C120 C119 -100.4(14) . . . . no
C12 C17 C113 C123 128.5(10) . . . . no
C113 C17 C112 C111 136.5(12) . . . . no
C112 C17 C113 C123 16.6(12) . . . . no
C167 C17 C113 C114 105.4(12) . . . . no
C112 C17 C113 C114 -135.7(11) . . . . no
C112 C17 C167 C172 157.5(11) . . . . no
C112 C17 C167 C168 -24.2(16) . . . . no
C12 C17 C167 C172 33.0(16) . . . . no
C12 C17 C113 C114 -23.7(14) . . . . no
C167 C17 C112 C111 -105.1(13) . . . . no
C12 C17 C167 C168 -148.7(12) . . . . no
C167 C17 C113 C123 -102.3(11) . . . . no
C113 C17 C167 C168 87.8(14) . . . . no
C12 C17 C112 C111 24.8(15) . . . . no
C167 C17 C112 C122 102.5(11) . . . . no
C113 C17 C167 C172 -90.5(14) . . . . no
C113 C17 C112 C122 -15.9(11) . . . . no
C12 C17 C112 C122 -127.7(10) . . . . no
C173 C18 C114 C124 102.8(11) . . . . no
C13 C18 C114 C124 -128.3(10) . . . . no
C115 C18 C173 C178 -117.4(13) . . . . no
C13 C18 C115 C125 126.9(9) . . . . no
C115 C18 C114 C124 -15.4(11) . . . . no
C173 C18 C114 C113 -107.1(12) . . . . no
C173 C18 C115 C116 103.8(12) . . . . no
C114 C18 C115 C125 15.1(11) . . . . no
C13 C18 C173 C174 -174.7(11) . . . . no
C115 C18 C114 C113 134.7(11) . . . . no
C115 C18 C173 C174 62.3(15) . . . . no
C173 C18 C115 C125 -105.4(10) . . . . no
C114 C18 C173 C174 -51.0(16) . . . . no
C114 C18 C173 C178 129.3(12) . . . . no
C13 C18 C114 C113 21.9(14) . . . . no
C13 C18 C173 C178 5.6(17) . . . . no
C114 C18 C115 C116 -135.8(11) . . . . no
C13 C18 C115 C116 -23.9(14) . . . . no
C179 C19 C117 C127 -106.0(12) . . . . no
C14 C19 C116 C115 24.2(14) . . . . no
C14 C19 C179 C180 -70(2) . . . . no
C116 C19 C179 C180 52(2) . . . . no
C117 C19 C179 C180 166.5(16) . . . . no
C14 C19 C179 C184 100.8(17) . . . . no
C117 C19 C116 C115 134.4(11) . . . . no
C117 C19 C179 C184 -23(2) . . . . no
C14 C19 C117 C127 125.5(10) . . . . no
C116 C19 C117 C127 16.3(12) . . . . no
C116 C19 C117 C118 -134.5(11) . . . . no
C179 C19 C116 C115 -103.0(13) . . . . no
C14 C19 C117 C118 -25.3(14) . . . . no
C179 C19 C117 C118 103.2(13) . . . . no
C179 C19 C116 C126 107.2(12) . . . . no
C116 C19 C179 C184 -137.7(16) . . . . no
C14 C19 C116 C126 -125.7(10) . . . . no
C117 C19 C116 C126 -15.4(12) . . . . no
C118 C110 C119 C120 -135.2(12) . . . . no
C15 C110 C185 C190 31.5(16) . . . . no
C15 C110 C185 C186 -154.7(13) . . . . no
C185 C110 C119 C120 104.5(13) . . . . no
C119 C110 C185 C190 -93.1(14) . . . . no
C118 C110 C119 C129 15.6(11) . . . . no
C118 C110 C185 C186 -33.7(17) . . . . no
C15 C110 C119 C120 -24.0(15) . . . . no
C185 C110 C119 C129 -104.6(11) . . . . no
C185 C110 C118 C117 -101.0(13) . . . . no
C185 C110 C118 C128 106.0(11) . . . . no
C15 C110 C118 C128 -128.1(9) . . . . no
C118 C110 C185 C190 152.5(11) . . . . no
C15 C110 C118 C117 24.9(14) . . . . no
C119 C110 C185 C186 80.7(16) . . . . no
C15 C110 C119 C129 126.9(10) . . . . no
C119 C110 C118 C117 137.0(11) . . . . no
C119 C110 C118 C128 -16.0(11) . . . . no
C16 C111 C121 C131 -156.7(11) . . . . no
C112 C111 C121 C131 -5.0(17) . . . . no
C16 C111 C112 C17 -1.1(19) . . . . no
C16 C111 C121 C130 -11.1(13) . . . . no
C121 C111 C112 C17 -147.7(11) . . . . no
C112 C111 C121 C130 140.5(11) . . . . no
C16 C111 C112 C122 148.2(11) . . . . no
C121 C111 C112 C122 1.7(17) . . . . no
C17 C112 C122 C132 155.4(11) . . . . no
C111 C112 C122 C132 1.8(18) . . . . no
C17 C112 C122 C123 10.4(13) . . . . no
C111 C112 C122 C123 -143.2(11) . . . . no
C114 C113 C123 C133 -0.8(16) . . . . no
C114 C113 C123 C122 142.4(11) . . . . no
C17 C113 C114 C18 1.0(17) . . . . no
C17 C113 C123 C122 -11.4(13) . . . . no
C17 C113 C114 C124 148.8(11) . . . . no
C123 C113 C114 C18 -148.7(11) . . . . no
C123 C113 C114 C124 -0.9(16) . . . . no
C17 C113 C123 C133 -154.6(10) . . . . no
C18 C114 C124 C134 155.5(10) . . . . no
C113 C114 C124 C134 3.6(17) . . . . no
C113 C114 C124 C125 -141.9(10) . . . . no
C18 C114 C124 C125 10.1(12) . . . . no
C125 C115 C116 C19 -147.6(11) . . . . no
C18 C115 C125 C124 -10.1(12) . . . . no
C116 C115 C125 C135 -3.5(17) . . . . no
C18 C115 C116 C126 147.5(11) . . . . no
C18 C115 C125 C135 -155.5(11) . . . . no
C125 C115 C116 C126 0.2(16) . . . . no
C116 C115 C125 C124 141.9(11) . . . . no
C18 C115 C116 C19 -0.2(17) . . . . no
C19 C116 C126 C136 156.9(11) . . . . no
C115 C116 C126 C136 4.4(18) . . . . no
C115 C116 C126 C127 -142.7(11) . . . . no
C19 C116 C126 C127 9.8(13) . . . . no
C19 C117 C118 C128 149.3(11) . . . . no
C118 C117 C127 C126 141.4(11) . . . . no
C127 C117 C118 C110 -148.8(11) . . . . no
C19 C117 C127 C137 -156.2(11) . . . . no
C118 C117 C127 C137 -3.5(17) . . . . no
C19 C117 C127 C126 -11.4(13) . . . . no
C127 C117 C118 C128 0.5(17) . . . . no
C19 C117 C118 C110 0.0(17) . . . . no
C110 C118 C128 C138 156.6(10) . . . . no
C117 C118 C128 C138 2.8(17) . . . . no
C117 C118 C128 C129 -142.9(11) . . . . no
C110 C118 C128 C129 10.9(13) . . . . no
C110 C119 C129 C139 -155.4(11) . . . . no
C129 C119 C120 C130 0.0(17) . . . . no
C110 C119 C120 C16 0.0(19) . . . . no
C110 C119 C129 C128 -10.2(13) . . . . no
C129 C119 C120 C16 -147.0(12) . . . . no
C120 C119 C129 C128 140.9(11) . . . . no
C120 C119 C129 C139 -4.3(18) . . . . no
C110 C119 C120 C130 146.9(11) . . . . no
C16 C120 C130 C121 8.8(13) . . . . no
C16 C120 C130 C140 156.4(11) . . . . no
C119 C120 C130 C121 -143.4(10) . . . . no
C119 C120 C130 C140 4.3(17) . . . . no
C111 C121 C130 C120 1.7(13) . . . . no
C130 C121 C131 C141 -2.2(16) . . . . no
C131 C121 C130 C120 148.7(10) . . . . no
C111 C121 C131 C132 4.7(17) . . . . no
C131 C121 C130 C140 0.2(16) . . . . no
C130 C121 C131 C132 -138.3(11) . . . . no
C111 C121 C131 C141 140.9(12) . . . . no
C111 C121 C130 C140 -146.8(11) . . . . no
C112 C122 C132 C142 -140.4(12) . . . . no
C112 C122 C132 C131 -2.0(17) . . . . no
C123 C122 C132 C142 1.9(18) . . . . no
C123 C122 C132 C131 140.3(11) . . . . no
C132 C122 C123 C133 -1.8(17) . . . . no
C112 C122 C123 C133 144.7(11) . . . . no
C112 C122 C123 C113 0.7(13) . . . . no
C132 C122 C123 C113 -145.8(11) . . . . no
C122 C123 C133 C143 0.8(17) . . . . no
C113 C123 C133 C134 0.0(16) . . . . no
C113 C123 C133 C143 139.9(11) . . . . no
C122 C123 C133 C134 -139.0(11) . . . . no
C134 C124 C125 C115 -146.5(11) . . . . no
C125 C124 C134 C133 136.7(11) . . . . no
C114 C124 C134 C133 -4.3(16) . . . . no
C114 C124 C125 C135 147.3(11) . . . . no
C125 C124 C134 C144 2.7(17) . . . . no
C114 C124 C125 C115 0.1(12) . . . . no
C134 C124 C125 C135 0.8(16) . . . . no
C114 C124 C134 C144 -138.3(12) . . . . no
C115 C125 C135 C145 140.5(12) . . . . no
C124 C125 C135 C145 -2.7(17) . . . . no
C124 C125 C135 C136 -141.0(11) . . . . no
C115 C125 C135 C136 2.2(17) . . . . no
C127 C126 C136 C146 4.0(17) . . . . no
C136 C126 C127 C137 -2.0(17) . . . . no
C136 C126 C127 C117 -147.9(11) . . . . no
C116 C126 C127 C117 1.0(14) . . . . no
C116 C126 C136 C135 -5.6(19) . . . . no
C127 C126 C136 C135 138.4(12) . . . . no
C116 C126 C127 C137 146.9(11) . . . . no
C116 C126 C136 C146 -140.1(12) . . . . no
C126 C127 C137 C138 -137.6(12) . . . . no
C117 C127 C137 C147 138.9(12) . . . . no
C126 C127 C137 C147 -1.6(18) . . . . no
C117 C127 C137 C138 2.9(18) . . . . no
C138 C128 C129 C119 -144.7(11) . . . . no
C129 C128 C138 C148 1.1(17) . . . . no
C118 C128 C129 C139 145.3(11) . . . . no
C129 C128 C138 C137 137.9(13) . . . . no
C138 C128 C129 C139 1.2(18) . . . . no
C118 C128 C138 C137 -3.3(16) . . . . no
C118 C128 C138 C148 -140.0(12) . . . . no
C118 C128 C129 C119 -0.6(13) . . . . no
C119 C129 C139 C140 4.4(18) . . . . no
C128 C129 C139 C140 -137.9(12) . . . . no
C119 C129 C139 C149 140.6(12) . . . . no
C128 C129 C139 C149 -1.7(17) . . . . no
C121 C130 C140 C139 139.2(12) . . . . no
C120 C130 C140 C139 -4.1(18) . . . . no
C120 C130 C140 C150 -141.7(12) . . . . no
C121 C130 C140 C150 1.5(17) . . . . no
C132 C131 C141 C150 142.3(10) . . . . no
C121 C131 C132 C122 -1.2(17) . . . . no
C132 C131 C141 C151 1.4(13) . . . . no
C121 C131 C141 C151 -138.7(11) . . . . no
C121 C131 C132 C142 141.7(11) . . . . no
C141 C131 C132 C142 -0.9(13) . . . . no
C121 C131 C141 C150 2.2(16) . . . . no
C141 C131 C132 C122 -143.8(11) . . . . no
C131 C132 C142 C143 -142.8(11) . . . . no
C122 C132 C142 C143 -1.1(18) . . . . no
C131 C132 C142 C151 0.0(13) . . . . no
C122 C132 C142 C151 141.7(12) . . . . no
C134 C133 C143 C152 2.7(13) . . . . no
C134 C133 C143 C142 143.7(11) . . . . no
C123 C133 C134 C124 2.4(15) . . . . no
C123 C133 C143 C152 -141.0(12) . . . . no
C143 C133 C134 C124 -142.5(10) . . . . no
C123 C133 C143 C142 0.1(17) . . . . no
C123 C133 C134 C144 143.3(11) . . . . no
C143 C133 C134 C144 -1.6(12) . . . . no
C124 C134 C144 C152 138.8(12) . . . . no
C133 C134 C144 C145 -143.0(11) . . . . no
C124 C134 C144 C145 -4.2(18) . . . . no
C133 C134 C144 C152 0.0(14) . . . . no
C125 C135 C136 C146 143.0(11) . . . . no
C125 C135 C145 C153 -139.6(12) . . . . no
C125 C135 C136 C126 2.2(18) . . . . no
C136 C135 C145 C144 141.6(12) . . . . no
C125 C135 C145 C144 1.3(18) . . . . no
C136 C135 C145 C153 0.7(14) . . . . no
C145 C135 C136 C126 -140.6(12) . . . . no
C145 C135 C136 C146 0.2(13) . . . . no
C135 C136 C146 C153 -0.9(13) . . . . no
C126 C136 C146 C153 139.0(12) . . . . no
C135 C136 C146 C147 -142.4(12) . . . . no
C126 C136 C146 C147 -2.5(18) . . . . no
C147 C137 C138 C128 -141.0(11) . . . . no
C127 C137 C138 C148 140.6(12) . . . . no
C138 C137 C147 C146 143.7(12) . . . . no
C127 C137 C138 C128 0.6(17) . . . . no
C147 C137 C138 C148 -1.0(14) . . . . no
C127 C137 C147 C154 -139.8(12) . . . . no
C127 C137 C147 C146 3.1(18) . . . . no
C138 C137 C147 C154 0.8(14) . . . . no
C128 C138 C148 C154 141.8(11) . . . . no
C137 C138 C148 C149 -144.1(13) . . . . no
C137 C138 C148 C154 0.8(14) . . . . no
C128 C138 C148 C149 -3.1(18) . . . . no
C149 C139 C140 C150 0.9(12) . . . . no
C129 C139 C140 C130 -0.3(18) . . . . no
C140 C139 C149 C148 139.8(12) . . . . no
C129 C139 C149 C155 -138.8(11) . . . . no
C140 C139 C149 C155 1.2(13) . . . . no
C149 C139 C140 C130 -141.1(12) . . . . no
C129 C139 C149 C148 -0.2(19) . . . . no
C129 C139 C140 C150 141.7(11) . . . . no
C139 C140 C150 C155 -2.7(12) . . . . no
C139 C140 C150 C141 -143.3(11) . . . . no
C130 C140 C150 C155 139.1(11) . . . . no
C130 C140 C150 C141 -1.5(18) . . . . no
C131 C141 C151 C156 140.8(12) . . . . no
C150 C141 C151 C156 2.9(18) . . . . no
C131 C141 C151 C142 -1.5(14) . . . . no
C150 C141 C151 C142 -139.4(11) . . . . no
C151 C141 C150 C140 135.1(13) . . . . no
C131 C141 C150 C140 -0.3(17) . . . . no
C131 C141 C150 C155 -139.1(11) . . . . no
C151 C141 C150 C155 -3.7(15) . . . . no
C132 C142 C143 C133 0.0(17) . . . . no
C132 C142 C151 C141 0.9(14) . . . . no
C151 C142 C143 C152 -1.4(18) . . . . no
C143 C142 C151 C156 2.2(18) . . . . no
C143 C142 C151 C141 144.2(12) . . . . no
C132 C142 C151 C156 -141.0(12) . . . . no
C132 C142 C143 C152 136.8(13) . . . . no
C151 C142 C143 C133 -138.2(12) . . . . no
C133 C143 C152 C157 142.2(13) . . . . no
C142 C143 C152 C157 1.8(19) . . . . no
C133 C143 C152 C144 -2.7(14) . . . . no
C142 C143 C152 C144 -143.1(12) . . . . no
C134 C144 C152 C143 1.6(14) . . . . no
C152 C144 C145 C153 0.7(18) . . . . no
C145 C144 C152 C143 143.6(12) . . . . no
C134 C144 C152 C157 -144.4(12) . . . . no
C152 C144 C145 C135 -136.9(13) . . . . no
C134 C144 C145 C135 2.1(18) . . . . no
C134 C144 C145 C153 139.7(12) . . . . no
C145 C144 C152 C157 -2.4(19) . . . . no
C135 C145 C153 C158 142.7(13) . . . . no
C144 C145 C153 C158 0.7(19) . . . . no
C135 C145 C153 C146 -1.3(14) . . . . no
C144 C145 C153 C146 -143.2(11) . . . . no
C136 C146 C153 C158 -143.7(12) . . . . no
C136 C146 C153 C145 1.4(13) . . . . no
C153 C146 C147 C137 -138.0(12) . . . . no
C136 C146 C147 C154 137.9(12) . . . . no
C153 C146 C147 C154 1.0(18) . . . . no
C147 C146 C153 C158 -2.7(18) . . . . no
C147 C146 C153 C145 142.3(12) . . . . no
C136 C146 C147 C137 -1.1(18) . . . . no
C137 C147 C154 C148 -0.3(15) . . . . no
C146 C147 C154 C159 1.0(19) . . . . no
C137 C147 C154 C159 143.9(12) . . . . no
C146 C147 C154 C148 -143.3(12) . . . . no
C138 C148 C154 C159 -144.4(12) . . . . no
C154 C148 C149 C139 -136.8(13) . . . . no
C149 C148 C154 C159 0(2) . . . . no
C138 C148 C154 C147 -0.3(14) . . . . no
C154 C148 C149 C155 -1.0(19) . . . . no
C138 C148 C149 C139 2.6(19) . . . . no
C149 C148 C154 C147 144.0(13) . . . . no
C138 C148 C149 C155 138.4(12) . . . . no
C148 C149 C155 C160 1.5(19) . . . . no
C139 C149 C155 C150 -2.7(12) . . . . no
C148 C149 C155 C150 -143.4(12) . . . . no
C139 C149 C155 C160 142.2(13) . . . . no
C140 C150 C155 C149 3.3(12) . . . . no
C140 C150 C155 C160 -142.3(12) . . . . no
C141 C150 C155 C160 1.4(16) . . . . no
C141 C150 C155 C149 147.0(10) . . . . no
C141 C151 C156 C160 0.4(19) . . . . no
C141 C151 C156 C157 -141.2(13) . . . . no
C142 C151 C156 C157 -3.3(19) . . . . no
C142 C151 C156 C160 138.3(13) . . . . no
C144 C152 C157 C158 3(2) . . . . no
C143 C152 C157 C156 -3(2) . . . . no
C144 C152 C157 C156 137.9(13) . . . . no
C143 C152 C157 C158 -138.1(14) . . . . no
C145 C153 C158 C157 -0.4(19) . . . . no
C146 C153 C158 C159 2.3(19) . . . . no
C145 C153 C158 C159 -137.3(14) . . . . no
C146 C153 C158 C157 139.2(13) . . . . no
C147 C154 C159 C158 -1(2) . . . . no
C147 C154 C159 C160 -139.2(13) . . . . no
C148 C154 C159 C160 0.8(19) . . . . no
C148 C154 C159 C158 138.6(14) . . . . no
C149 C155 C160 C159 -1(2) . . . . no
C150 C155 C160 C159 138.2(13) . . . . no
C149 C155 C160 C156 -137.1(14) . . . . no
C150 C155 C160 C156 1.9(19) . . . . no
C157 C156 C160 C159 -1.3(16) . . . . no
C151 C156 C160 C159 -144.6(13) . . . . no
C157 C156 C160 C155 140.6(13) . . . . no
C151 C156 C160 C155 -3(2) . . . . no
C160 C156 C157 C158 1.6(16) . . . . no
C151 C156 C157 C152 4(2) . . . . no
C151 C156 C157 C158 145.4(13) . . . . no
C160 C156 C157 C152 -140.2(13) . . . . no
C152 C157 C158 C159 139.7(13) . . . . no
C152 C157 C158 C153 -1(2) . . . . no
C156 C157 C158 C159 -1.3(15) . . . . no
C156 C157 C158 C153 -142.4(13) . . . . no
C157 C158 C159 C154 -140.6(13) . . . . no
C153 C158 C159 C154 0(2) . . . . no
C157 C158 C159 C160 0.6(16) . . . . no
C153 C158 C159 C160 140.9(13) . . . . no
C154 C159 C160 C155 0(2) . . . . no
C154 C159 C160 C156 142.9(13) . . . . no
C158 C159 C160 C156 0.4(15) . . . . no
C158 C159 C160 C155 -142.9(13) . . . . no
C16 C161 C162 C163 178.1(13) . . . . no
C16 C161 C166 C165 -179.4(12) . . . . no
C162 C161 C166 C165 -2(2) . . . . no
C166 C161 C162 C163 0(2) . . . . no
C161 C162 C163 C164 -1(2) . . . . no
C162 C163 C164 C165 2(2) . . . . no
C163 C164 C165 C166 -3(2) . . . . no
C164 C165 C166 C161 3(2) . . . . no
C168 C167 C172 C171 1(2) . . . . no
C172 C167 C168 C169 -2(2) . . . . no
C17 C167 C172 C171 179.5(12) . . . . no
C17 C167 C168 C169 179.6(12) . . . . no
C167 C168 C169 C170 3(2) . . . . no
C168 C169 C170 C171 -3(2) . . . . no
C169 C170 C171 C172 3(2) . . . . no
C170 C171 C172 C167 -1(2) . . . . no
C174 C173 C178 C177 -0.9(19) . . . . no
C18 C173 C178 C177 178.8(12) . . . . no
C18 C173 C174 C175 -178.6(12) . . . . no
C178 C173 C174 C175 1.1(19) . . . . no
C173 C174 C175 C176 -1(2) . . . . no
C174 C175 C176 C177 1(2) . . . . no
C175 C176 C177 C178 -1(2) . . . . no
C176 C177 C178 C173 1(2) . . . . no
C19 C179 C184 C183 -177.1(17) . . . . no
C19 C179 C180 C181 177.1(17) . . . . no
C180 C179 C184 C183 -5(3) . . . . no
C184 C179 C180 C181 5(3) . . . . no
C179 C180 C181 C182 1(3) . . . . no
C180 C181 C182 C183 -8(3) . . . . no
C181 C182 C183 C184 8(3) . . . . no
C182 C183 C184 C179 -1(3) . . . . no
C190 C185 C186 C187 -8(2) . . . . no
C110 C185 C190 C189 177.6(12) . . . . no
C186 C185 C190 C189 3(2) . . . . no
C110 C185 C186 C187 178.3(13) . . . . no
C185 C186 C187 C188 6(2) . . . . no
C186 C187 C188 C189 1(2) . . . . no
C187 C188 C189 C190 -6(2) . . . . no
C188 C189 C190 C185 3(2) . . . . no
O21 C27 C28 C29 14(3) . . . . no
C27 C28 C29 C210 -7(3) . . . . no
C28 C29 C210 O21 -3(3) . . . . no
O22 C211 C212 C213 4(3) . . . . no
C211 C212 C213 C214 0(3) . . . . no
C212 C213 C214 O22 -5(3) . . . . no
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.145 0.375 0.248 23 0 ' '
2 0.145 0.125 0.748 23 0 ' '
3 0.208 0.938 0.129 6 1 ' '
4 0.208 0.562 0.629 7 0 ' '
5 0.262 0.973 0.340 11 0 ' '
6 0.262 0.527 0.840 11 0 ' '
7 0.502 1.000 -0.001 192 34 ' '
8 0.502 0.500 0.499 192 34 ' '
9 0.738 0.473 0.160 11 0 ' '
10 0.738 0.027 0.660 11 0 ' '
11 0.802 0.430 0.367 5 0 ' '
12 0.802 0.070 0.867 5 0 ' '
13 0.854 0.875 0.252 23 0 ' '
14 0.854 0.625 0.752 23 0 ' '
