#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:22:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179918 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/13/7021334.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_7021334
loop_
_publ_author_name
'Kurogi, Takashi'
'Ishida, Yutaka'
'Hatanaka, Tsubasa'
'Kawaguchi, Hiroyuki'
_publ_section_title
;
 Reduction of carbon monoxide by a tetrakis(aryloxide)diniobium complex
 having four bridging hydrides.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7510
_journal_page_last               7513
_journal_paper_doi               10.1039/c2dt32798h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C54 H70 Cl2 Nb O2, 2(C4 H8 O)'
_chemical_formula_sum            'C62 H86 Cl2 Nb O4'
_chemical_formula_weight         1059.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.853(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.571(8)
_cell_length_b                   10.906(4)
_cell_length_c                   24.181(9)
_cell_measurement_reflns_used    8536
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     5316(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2009)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2009)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mercury375R CCD (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52911
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         12181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0770
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0914P)²+0.9222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.2170
_reflns_number_gt                7665
_reflns_number_total             12181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32798h.txt
_cod_data_source_block           '[(ArO)2NbCl2](THF)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2/a
_cod_database_code               7021334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, -y, z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nb1 Nb 0.91476(2) 0.66588(4) 0.265102(18) 0.02414(14) Uani 1 1 d . . .
Cl1 Cl 1.01071(6) 0.64036(12) 0.34890(5) 0.0344(3) Uani 1 1 d . . .
Cl2 Cl 0.94405(6) 0.85985(11) 0.23998(6) 0.0336(3) Uani 1 1 d . . .
O1 O 0.93522(15) 0.5581(3) 0.21406(13) 0.0253(7) Uani 1 1 d . . .
C1 C 0.9394(2) 0.4483(4) 0.1864(2) 0.0247(10) Uani 1 1 d . . .
C2 C 0.9153(2) 0.3395(4) 0.2021(2) 0.0270(10) Uani 1 1 d . . .
C3 C 0.9223(2) 0.2321(5) 0.1732(2) 0.0309(11) Uani 1 1 d . . .
H1 H 0.9064 0.1573 0.1832 0.037 Uiso 1 1 calc R . .
C4 C 0.9514(3) 0.2298(5) 0.1307(2) 0.0342(12) Uani 1 1 d . . .
C5 C 0.9758(2) 0.3391(4) 0.1176(2) 0.0292(11) Uani 1 1 d . . .
H2 H 0.9960 0.3388 0.0885 0.035 Uiso 1 1 calc R . .
C6 C 0.9722(2) 0.4502(4) 0.1454(2) 0.0272(10) Uani 1 1 d . . .
C7 C 0.8798(2) 0.3194(4) 0.2475(2) 0.0249(10) Uani 1 1 d . . .
C8 C 0.8649(2) 0.4357(4) 0.2774(2) 0.0261(10) Uani 1 1 d . . .
H3 H 0.9070 0.4793 0.2986 0.031 Uiso 1 1 calc R . .
H4 H 0.8361 0.4914 0.2466 0.031 Uiso 1 1 calc R . .
C9 C 0.9243(2) 0.2347(5) 0.2975(2) 0.0308(11) Uani 1 1 d . . .
H5 H 0.9342 0.1585 0.2800 0.037 Uiso 1 1 calc R . .
H6 H 0.9668 0.2765 0.3189 0.037 Uiso 1 1 calc R . .
C10 C 0.8120(2) 0.2559(5) 0.2165(2) 0.0290(11) Uani 1 1 d . . .
H7 H 0.7827 0.3117 0.1861 0.035 Uiso 1 1 calc R . .
H8 H 0.8187 0.1810 0.1962 0.035 Uiso 1 1 calc R . .
C11 C 0.8305(2) 0.4029(4) 0.3213(2) 0.0277(10) Uani 1 1 d . . .
H9 H 0.8217 0.4796 0.3399 0.033 Uiso 1 1 calc R . .
C12 C 0.8764(3) 0.3188(5) 0.3694(2) 0.0332(12) Uani 1 1 d . . .
H10 H 0.9187 0.3615 0.3906 0.040 Uiso 1 1 calc R . .
H11 H 0.8553 0.2979 0.3984 0.040 Uiso 1 1 calc R . .
C13 C 0.8898(2) 0.2025(5) 0.3411(2) 0.0306(11) Uani 1 1 d . . .
H12 H 0.9190 0.1469 0.3725 0.037 Uiso 1 1 calc R . .
C14 C 0.8244(3) 0.1382(4) 0.3081(2) 0.0326(11) Uani 1 1 d . . .
H13 H 0.8025 0.1154 0.3364 0.039 Uiso 1 1 calc R . .
H14 H 0.8331 0.0619 0.2898 0.039 Uiso 1 1 calc R . .
C15 C 0.7782(3) 0.2214(5) 0.2599(2) 0.0315(11) Uani 1 1 d . . .
H15 H 0.7356 0.1779 0.2386 0.038 Uiso 1 1 calc R . .
C16 C 0.7647(2) 0.3378(4) 0.2885(2) 0.0318(11) Uani 1 1 d . . .
H16 H 0.7424 0.3169 0.3167 0.038 Uiso 1 1 calc R . .
H17 H 0.7351 0.3926 0.2578 0.038 Uiso 1 1 calc R . .
C17 C 1.0050(2) 0.5661(4) 0.1300(2) 0.0260(10) Uani 1 1 d . . .
C18 C 1.0597(2) 0.6164(4) 0.1848(2) 0.0291(11) Uani 1 1 d . . .
H18 H 1.0405 0.6397 0.2149 0.035 Uiso 1 1 calc R . .
H19 H 1.0932 0.5516 0.2020 0.035 Uiso 1 1 calc R . .
C19 C 0.9533(2) 0.6680(4) 0.1035(2) 0.0302(11) Uani 1 1 d . . .
H20 H 0.9180 0.6370 0.0675 0.036 Uiso 1 1 calc R . .
H21 H 0.9325 0.6916 0.1324 0.036 Uiso 1 1 calc R . .
C20 C 1.0366(3) 0.5349(4) 0.0835(2) 0.0299(11) Uani 1 1 d . . .
H22 H 1.0694 0.4682 0.0989 0.036 Uiso 1 1 calc R . .
H23 H 1.0017 0.5050 0.0470 0.036 Uiso 1 1 calc R . .
C21 C 1.0931(3) 0.7273(5) 0.1696(2) 0.0365(12) Uani 1 1 d . . .
H24 H 1.1282 0.7586 0.2063 0.044 Uiso 1 1 calc R . .
C22 C 1.0409(3) 0.8279(5) 0.1435(2) 0.0345(12) Uani 1 1 d . . .
H25 H 1.0212 0.8525 0.1731 0.041 Uiso 1 1 calc R . .
H26 H 1.0623 0.9009 0.1337 0.041 Uiso 1 1 calc R . .
C23 C 0.9866(3) 0.7804(5) 0.0878(2) 0.0321(11) Uani 1 1 d . . .
H27 H 0.9527 0.8461 0.0711 0.039 Uiso 1 1 calc R . .
C24 C 1.0190(3) 0.7468(5) 0.0423(2) 0.0368(12) Uani 1 1 d . . .
H28 H 0.9849 0.7167 0.0054 0.044 Uiso 1 1 calc R . .
H29 H 1.0403 0.8201 0.0327 0.044 Uiso 1 1 calc R . .
C25 C 1.0711(3) 0.6469(5) 0.0688(2) 0.0360(12) Uani 1 1 d . . .
H30 H 1.0916 0.6230 0.0392 0.043 Uiso 1 1 calc R . .
C26 C 1.1244(3) 0.6935(5) 0.1243(2) 0.0379(13) Uani 1 1 d . . .
H31 H 1.1462 0.7663 0.1149 0.045 Uiso 1 1 calc R . .
H32 H 1.1585 0.6293 0.1406 0.045 Uiso 1 1 calc R . .
C27 C 0.9555(3) 0.1126(5) 0.0992(3) 0.0469(15) Uani 1 1 d . . .
H33 H 0.9211 0.1126 0.0596 0.070 Uiso 1 1 calc R . .
H34 H 0.9487 0.0425 0.1218 0.070 Uiso 1 1 calc R . .
H35 H 0.9993 0.1065 0.0957 0.070 Uiso 1 1 calc R . .
C28 C 0.7862(2) 0.7140(4) 0.2967(2) 0.0235(10) Uani 1 1 d . . .
C29 C 0.7293(2) 0.7123(4) 0.2451(2) 0.0279(10) Uani 1 1 d . . .
C30 C 0.6695(2) 0.6781(4) 0.2519(2) 0.0302(11) Uani 1 1 d . . .
H36 H 0.6304 0.6721 0.2177 0.036 Uiso 1 1 calc R . .
C31 C 0.6660(2) 0.6529(5) 0.3068(2) 0.0314(11) Uani 1 1 d . . .
C32 C 0.7210(2) 0.6730(4) 0.3564(2) 0.0300(11) Uani 1 1 d . . .
H37 H 0.7171 0.6632 0.3940 0.036 Uiso 1 1 calc R . .
C33 C 0.7830(2) 0.7074(4) 0.3542(2) 0.0264(10) Uani 1 1 d . . .
C34 C 0.7288(2) 0.7569(4) 0.1838(2) 0.0260(10) Uani 1 1 d . . .
C35 C 0.7657(2) 0.6704(4) 0.1556(2) 0.0282(10) Uani 1 1 d . . .
H38 H 0.7454 0.5878 0.1510 0.034 Uiso 1 1 calc R . .
H39 H 0.8126 0.6630 0.1822 0.034 Uiso 1 1 calc R . .
C36 C 0.7588(3) 0.8867(4) 0.1892(2) 0.0284(11) Uani 1 1 d . . .
H40 H 0.7335 0.9435 0.2052 0.034 Uiso 1 1 calc R . .
H41 H 0.8053 0.8852 0.2171 0.034 Uiso 1 1 calc R . .
C37 C 0.6567(2) 0.7680(5) 0.1392(2) 0.0348(12) Uani 1 1 d . . .
H42 H 0.6352 0.6866 0.1340 0.042 Uiso 1 1 calc R . .
H43 H 0.6315 0.8243 0.1555 0.042 Uiso 1 1 calc R . .
C38 C 0.7631(3) 0.7174(5) 0.0944(2) 0.0287(11) Uani 1 1 d . . .
H44 H 0.7880 0.6603 0.0774 0.034 Uiso 1 1 calc R . .
C39 C 0.7946(3) 0.8454(4) 0.1028(2) 0.0315(11) Uani 1 1 d . . .
H45 H 0.8414 0.8402 0.1298 0.038 Uiso 1 1 calc R . .
H46 H 0.7940 0.8770 0.0642 0.038 Uiso 1 1 calc R . .
C40 C 0.7566(3) 0.9328(5) 0.1284(2) 0.0323(11) Uani 1 1 d . . .
H47 H 0.7778 1.0156 0.1333 0.039 Uiso 1 1 calc R . .
C41 C 0.6854(3) 0.9428(5) 0.0861(2) 0.0371(12) Uani 1 1 d . . .
H48 H 0.6843 0.9740 0.0473 0.045 Uiso 1 1 calc R . .
H49 H 0.6606 1.0007 0.1020 0.045 Uiso 1 1 calc R . .
C42 C 0.6538(3) 0.8159(5) 0.0788(2) 0.0371(13) Uani 1 1 d . . .
H50 H 0.6065 0.8213 0.0516 0.044 Uiso 1 1 calc R . .
C43 C 0.6908(3) 0.7256(5) 0.0535(2) 0.0364(12) Uani 1 1 d . . .
H51 H 0.6699 0.6437 0.0493 0.044 Uiso 1 1 calc R . .
H52 H 0.6883 0.7533 0.0137 0.044 Uiso 1 1 calc R . .
O2 O 0.84803(15) 0.7215(3) 0.29200(13) 0.0239(7) Uani 1 1 d . . .
C44 C 0.8408(2) 0.7381(4) 0.4115(2) 0.0260(10) Uani 1 1 d . . .
C45 C 0.8723(3) 0.8618(4) 0.4039(2) 0.0300(11) Uani 1 1 d . . .
H53 H 0.8887 0.8555 0.3706 0.036 Uiso 1 1 calc R . .
H54 H 0.8383 0.9272 0.3944 0.036 Uiso 1 1 calc R . .
C46 C 0.8951(2) 0.6368(4) 0.4295(2) 0.0283(11) Uani 1 1 d . . .
H55 H 0.8757 0.5590 0.4368 0.034 Uiso 1 1 calc R . .
H56 H 0.9118 0.6231 0.3968 0.034 Uiso 1 1 calc R . .
C47 C 0.8160(2) 0.7523(5) 0.4639(2) 0.0340(12) Uani 1 1 d . . .
H57 H 0.7965 0.6739 0.4703 0.041 Uiso 1 1 calc R . .
H58 H 0.7811 0.8160 0.4543 0.041 Uiso 1 1 calc R . .
C48 C 0.9300(2) 0.8950(5) 0.4607(2) 0.0300(11) Uani 1 1 d . . .
H59 H 0.9500 0.9743 0.4546 0.036 Uiso 1 1 calc R . .
C49 C 0.9825(2) 0.7964(5) 0.4758(2) 0.0321(11) Uani 1 1 d . . .
H60 H 1.0198 0.8192 0.5121 0.039 Uiso 1 1 calc R . .
H61 H 0.9998 0.7878 0.4432 0.039 Uiso 1 1 calc R . .
C50 C 0.9526(3) 0.6747(4) 0.4854(2) 0.0317(11) Uani 1 1 d . . .
H62 H 0.9876 0.6099 0.4953 0.038 Uiso 1 1 calc R . .
C51 C 0.9276(3) 0.6884(5) 0.5372(2) 0.0389(13) Uani 1 1 d . . .
H63 H 0.9087 0.6098 0.5443 0.047 Uiso 1 1 calc R . .
H64 H 0.9647 0.7113 0.5737 0.047 Uiso 1 1 calc R . .
C52 C 0.8741(3) 0.7887(5) 0.5211(2) 0.0372(13) Uani 1 1 d . . .
H65 H 0.8568 0.7980 0.5542 0.045 Uiso 1 1 calc R . .
C53 C 0.9040(3) 0.9098(5) 0.5119(2) 0.0374(12) Uani 1 1 d . . .
H66 H 0.9408 0.9333 0.5485 0.045 Uiso 1 1 calc R . .
H67 H 0.8699 0.9751 0.5023 0.045 Uiso 1 1 calc R . .
C54 C 0.6007(3) 0.6107(6) 0.3114(3) 0.0454(15) Uani 1 1 d . . .
H68 H 0.6025 0.5221 0.3186 0.068 Uiso 1 1 calc R . .
H69 H 0.5643 0.6293 0.2744 0.068 Uiso 1 1 calc R . .
H70 H 0.5935 0.6535 0.3442 0.068 Uiso 1 1 calc R . .
O3 O 0.6731(3) 0.1052(6) 0.3125(3) 0.104(2) Uani 1 1 d . . .
C55 C 0.6534(5) -0.0116(7) 0.2926(5) 0.099(3) Uani 1 1 d . . .
H71 H 0.6913 -0.0693 0.3061 0.118 Uiso 1 1 calc R . .
H72 H 0.6339 -0.0137 0.2488 0.118 Uiso 1 1 calc R . .
C56 C 0.5969(5) -0.0461(7) 0.3222(6) 0.125(4) Uani 1 1 d . . .
H73 H 0.5513 -0.0485 0.2926 0.150 Uiso 1 1 calc R . .
H74 H 0.6069 -0.1236 0.3450 0.150 Uiso 1 1 calc R . .
C57 C 0.6090(5) 0.0610(9) 0.3596(4) 0.099(3) Uani 1 1 d . . .
H75 H 0.6454 0.0444 0.3977 0.119 Uiso 1 1 calc R . .
H76 H 0.5686 0.0819 0.3682 0.119 Uiso 1 1 calc R . .
C58 C 0.6270(5) 0.1626(10) 0.3294(4) 0.094(3) Uani 1 1 d . . .
H77 H 0.5888 0.1915 0.2951 0.112 Uiso 1 1 calc R . .
H78 H 0.6461 0.2320 0.3565 0.112 Uiso 1 1 calc R . .
O4 O 0.7500 0.4553(8) 0.0000 0.091(2) Uiso 1 2 d S . .
C59 C 0.7346(9) 0.3802(12) -0.0509(6) 0.055(4) Uiso 0.55(3) 1 d P A 1
H79 H 0.7622 0.4040 -0.0743 0.066 Uiso 0.55(3) 1 calc PR A 1
H80 H 0.6874 0.3907 -0.0762 0.066 Uiso 0.55(3) 1 calc PR A 1
C60 C 0.7476(9) 0.2514(11) -0.0319(6) 0.057(4) Uiso 0.55(3) 1 d P . 1
H81 H 0.7895 0.2225 -0.0355 0.068 Uiso 0.55(3) 1 calc PR A 1
H82 H 0.7109 0.1978 -0.0562 0.068 Uiso 0.55(3) 1 calc PR A 1
C61 C 0.7044(11) 0.3847(15) -0.0451(7) 0.056(5) Uiso 0.45(3) 1 d P A 2
H83 H 0.7127 0.3938 -0.0827 0.067 Uiso 0.45(3) 1 calc PR A 2
H84 H 0.6584 0.4107 -0.0517 0.067 Uiso 0.45(3) 1 calc PR A 2
C62 C 0.7152(12) 0.2554(16) -0.0240(8) 0.067(6) Uiso 0.45(3) 1 d P . 2
H85 H 0.7133 0.1991 -0.0567 0.081 Uiso 0.45(3) 1 calc PR A 2
H86 H 0.6814 0.2300 -0.0074 0.081 Uiso 0.45(3) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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'
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
O1 Nb1 O2 145.34(14) . .
O1 Nb1 Cl1 98.80(10) . .
O2 Nb1 Cl1 106.80(10) . .
O1 Nb1 Cl2 104.33(10) . .
O2 Nb1 Cl2 96.22(10) . .
Cl1 Nb1 Cl2 95.43(5) . .
C1 O1 Nb1 158.7(3) . .
O1 C1 C2 120.3(4) . .
O1 C1 C6 117.5(4) . .
C2 C1 C6 122.1(4) . .
C3 C2 C1 117.1(4) . .
C3 C2 C7 113.6(4) . .
C1 C2 C7 129.2(4) . .
C4 C3 C2 123.1(5) . .
C4 C3 H1 118.5 . .
C2 C3 H1 118.5 . .
C3 C4 C5 117.6(5) . .
C3 C4 C27 121.0(5) . .
C5 C4 C27 121.3(5) . .
C4 C5 C6 123.0(5) . .
C4 C5 H2 118.5 . .
C6 C5 H2 118.5 . .
C5 C6 C1 116.9(4) . .
C5 C6 C17 118.7(4) . .
C1 C6 C17 124.4(4) . .
C8 C7 C10 106.0(4) . .
C8 C7 C9 107.3(4) . .
C10 C7 C9 109.1(4) . .
C8 C7 C2 116.6(4) . .
C10 C7 C2 109.7(4) . .
C9 C7 C2 108.0(4) . .
C11 C8 C7 111.3(4) . .
C11 C8 H3 109.4 . .
C7 C8 H3 109.4 . .
C11 C8 H4 109.4 . .
C7 C8 H4 109.4 . .
H3 C8 H4 108.0 . .
C13 C9 C7 110.8(4) . .
C13 C9 H5 109.5 . .
C7 C9 H5 109.5 . .
C13 C9 H6 109.5 . .
C7 C9 H6 109.5 . .
H5 C9 H6 108.1 . .
C15 C10 C7 112.2(4) . .
C15 C10 H7 109.2 . .
C7 C10 H7 109.2 . .
C15 C10 H8 109.2 . .
C7 C10 H8 109.2 . .
H7 C10 H8 107.9 . .
C16 C11 C12 110.1(4) . .
C16 C11 C8 109.7(4) . .
C12 C11 C8 108.7(4) . .
C16 C11 H9 109.4 . .
C12 C11 H9 109.4 . .
C8 C11 H9 109.4 . .
C13 C12 C11 109.4(4) . .
C13 C12 H10 109.8 . .
C11 C12 H10 109.8 . .
C13 C12 H11 109.8 . .
C11 C12 H11 109.8 . .
H10 C12 H11 108.2 . .
C12 C13 C14 109.4(4) . .
C12 C13 C9 109.7(4) . .
C14 C13 C9 109.4(4) . .
C12 C13 H12 109.5 . .
C14 C13 H12 109.5 . .
C9 C13 H12 109.5 . .
C13 C14 C15 110.8(4) . .
C13 C14 H13 109.5 . .
C15 C14 H13 109.5 . .
C13 C14 H14 109.5 . .
C15 C14 H14 109.5 . .
H13 C14 H14 108.1 . .
C16 C15 C10 108.9(4) . .
C16 C15 C14 109.1(4) . .
C10 C15 C14 109.3(4) . .
C16 C15 H15 109.9 . .
C10 C15 H15 109.9 . .
C14 C15 H15 109.9 . .
C15 C16 C11 109.3(4) . .
C15 C16 H16 109.8 . .
C11 C16 H16 109.8 . .
C15 C16 H17 109.8 . .
C11 C16 H17 109.8 . .
H16 C16 H17 108.3 . .
C18 C17 C19 108.9(4) . .
C18 C17 C20 107.7(4) . .
C19 C17 C20 107.3(4) . .
C18 C17 C6 111.2(4) . .
C19 C17 C6 111.2(4) . .
C20 C17 C6 110.5(4) . .
C21 C18 C17 111.2(4) . .
C21 C18 H18 109.4 . .
C17 C18 H18 109.4 . .
C21 C18 H19 109.4 . .
C17 C18 H19 109.4 . .
H18 C18 H19 108.0 . .
C23 C19 C17 110.2(4) . .
C23 C19 H20 109.6 . .
C17 C19 H20 109.6 . .
C23 C19 H21 109.6 . .
C17 C19 H21 109.6 . .
H20 C19 H21 108.1 . .
C25 C20 C17 111.6(4) . .
C25 C20 H22 109.3 . .
C17 C20 H22 109.3 . .
C25 C20 H23 109.3 . .
C17 C20 H23 109.3 . .
H22 C20 H23 108.0 . .
C18 C21 C26 110.6(4) . .
C18 C21 C22 109.1(4) . .
C26 C21 C22 109.0(4) . .
C18 C21 H24 109.4 . .
C26 C21 H24 109.4 . .
C22 C21 H24 109.4 . .
C23 C22 C21 109.8(4) . .
C23 C22 H25 109.7 . .
C21 C22 H25 109.7 . .
C23 C22 H26 109.7 . .
C21 C22 H26 109.7 . .
H25 C22 H26 108.2 . .
C22 C23 C19 109.4(4) . .
C22 C23 C24 108.0(4) . .
C19 C23 C24 110.9(4) . .
C22 C23 H27 109.5 . .
C19 C23 H27 109.5 . .
C24 C23 H27 109.5 . .
C25 C24 C23 108.8(4) . .
C25 C24 H28 109.9 . .
C23 C24 H28 109.9 . .
C25 C24 H29 109.9 . .
C23 C24 H29 109.9 . .
H28 C24 H29 108.3 . .
C26 C25 C24 110.2(4) . .
C26 C25 C20 109.8(4) . .
C24 C25 C20 108.6(4) . .
C26 C25 H30 109.4 . .
C24 C25 H30 109.4 . .
C20 C25 H30 109.4 . .
C25 C26 C21 109.2(4) . .
C25 C26 H31 109.8 . .
C21 C26 H31 109.8 . .
C25 C26 H32 109.8 . .
C21 C26 H32 109.8 . .
H31 C26 H32 108.3 . .
C4 C27 H33 109.5 . .
C4 C27 H34 109.5 . .
H33 C27 H34 109.5 . .
C4 C27 H35 109.5 . .
H33 C27 H35 109.5 . .
H34 C27 H35 109.5 . .
O2 C28 C29 119.5(4) . .
O2 C28 C33 118.0(4) . .
C29 C28 C33 122.5(4) . .
C28 C29 C30 116.7(4) . .
C28 C29 C34 123.3(4) . .
C30 C29 C34 119.8(4) . .
C31 C30 C29 122.0(5) . .
C31 C30 H36 119.0 . .
C29 C30 H36 119.0 . .
C32 C31 C30 118.7(5) . .
C32 C31 C54 121.4(5) . .
C30 C31 C54 119.9(5) . .
C31 C32 C33 123.3(5) . .
C31 C32 H37 118.4 . .
C33 C32 H37 118.4 . .
C32 C33 C28 115.3(4) . .
C32 C33 C44 120.2(4) . .
C28 C33 C44 124.5(4) . .
C35 C34 C36 109.4(4) . .
C35 C34 C37 106.7(4) . .
C36 C34 C37 105.9(4) . .
C35 C34 C29 113.6(4) . .
C36 C34 C29 110.2(4) . .
C37 C34 C29 110.7(4) . .
C34 C35 C38 111.8(4) . .
C34 C35 H38 109.2 . .
C38 C35 H38 109.2 . .
C34 C35 H39 109.2 . .
C38 C35 H39 109.2 . .
H38 C35 H39 107.9 . .
C40 C36 C34 110.5(4) . .
C40 C36 H40 109.6 . .
C34 C36 H40 109.6 . .
C40 C36 H41 109.6 . .
C34 C36 H41 109.6 . .
H40 C36 H41 108.1 . .
C42 C37 C34 112.4(4) . .
C42 C37 H42 109.1 . .
C34 C37 H42 109.1 . .
C42 C37 H43 109.1 . .
C34 C37 H43 109.1 . .
H42 C37 H43 107.9 . .
C43 C38 C39 109.6(4) . .
C43 C38 C35 108.7(4) . .
C39 C38 C35 108.1(4) . .
C43 C38 H44 110.1 . .
C39 C38 H44 110.1 . .
C35 C38 H44 110.1 . .
C40 C39 C38 110.2(4) . .
C40 C39 H45 109.6 . .
C38 C39 H45 109.6 . .
C40 C39 H46 109.6 . .
C38 C39 H46 109.6 . .
H45 C39 H46 108.1 . .
C41 C40 C39 109.4(4) . .
C41 C40 C36 110.3(4) . .
C39 C40 C36 110.3(4) . .
C41 C40 H47 108.9 . .
C39 C40 H47 108.9 . .
C36 C40 H47 108.9 . .
C40 C41 C42 108.4(4) . .
C40 C41 H48 110.0 . .
C42 C41 H48 110.0 . .
C40 C41 H49 110.0 . .
C42 C41 H49 110.0 . .
H48 C41 H49 108.4 . .
C41 C42 C43 110.8(4) . .
C41 C42 C37 109.5(4) . .
C43 C42 C37 108.3(4) . .
C41 C42 H50 109.4 . .
C43 C42 H50 109.4 . .
C37 C42 H50 109.4 . .
C38 C43 C42 109.8(4) . .
C38 C43 H51 109.7 . .
C42 C43 H51 109.7 . .
C38 C43 H52 109.7 . .
C42 C43 H52 109.7 . .
H51 C43 H52 108.2 . .
C28 O2 Nb1 153.0(3) . .
C33 C44 C47 110.7(4) . .
C33 C44 C45 109.4(4) . .
C47 C44 C45 107.7(4) . .
C33 C44 C46 112.7(4) . .
C47 C44 C46 106.7(4) . .
C45 C44 C46 109.5(4) . .
C48 C45 C44 110.5(4) . .
C48 C45 H53 109.6 . .
C44 C45 H53 109.6 . .
C48 C45 H54 109.6 . .
C44 C45 H54 109.6 . .
H53 C45 H54 108.1 . .
C50 C46 C44 110.4(4) . .
C50 C46 H55 109.6 . .
C44 C46 H55 109.6 . .
C50 C46 H56 109.6 . .
C44 C46 H56 109.6 . .
H55 C46 H56 108.1 . .
C44 C47 C52 110.6(4) . .
C44 C47 H57 109.5 . .
C52 C47 H57 109.5 . .
C44 C47 H58 109.5 . .
C52 C47 H58 109.5 . .
H57 C47 H58 108.1 . .
C49 C48 C45 110.3(4) . .
C49 C48 C53 109.7(4) . .
C45 C48 C53 109.5(4) . .
C49 C48 H59 109.1 . .
C45 C48 H59 109.1 . .
C53 C48 H59 109.1 . .
C48 C49 C50 109.6(4) . .
C48 C49 H60 109.8 . .
C50 C49 H60 109.8 . .
C48 C49 H61 109.8 . .
C50 C49 H61 109.8 . .
H60 C49 H61 108.2 . .
C49 C50 C46 110.7(4) . .
C49 C50 C51 109.2(4) . .
C46 C50 C51 109.7(4) . .
C49 C50 H62 109.1 . .
C46 C50 H62 109.1 . .
C51 C50 H62 109.1 . .
C52 C51 C50 108.2(4) . .
C52 C51 H63 110.1 . .
C50 C51 H63 110.1 . .
C52 C51 H64 110.1 . .
C50 C51 H64 110.1 . .
H63 C51 H64 108.4 . .
C53 C52 C51 109.6(4) . .
C53 C52 C47 110.0(4) . .
C51 C52 C47 109.8(4) . .
C53 C52 H65 109.2 . .
C51 C52 H65 109.2 . .
C47 C52 H65 109.2 . .
C52 C53 C48 108.8(4) . .
C52 C53 H66 109.9 . .
C48 C53 H66 109.9 . .
C52 C53 H67 109.9 . .
C48 C53 H67 109.9 . .
H66 C53 H67 108.3 . .
C31 C54 H68 109.5 . .
C31 C54 H69 109.5 . .
H68 C54 H69 109.5 . .
C31 C54 H70 109.5 . .
H68 C54 H70 109.5 . .
H69 C54 H70 109.5 . .
C58 O3 C55 111.4(7) . .
O3 C55 C56 104.0(7) . .
O3 C55 H71 111.0 . .
C56 C55 H71 111.0 . .
O3 C55 H72 111.0 . .
C56 C55 H72 111.0 . .
H71 C55 H72 109.0 . .
C57 C56 C55 95.2(7) . .
C57 C56 H73 112.7 . .
C55 C56 H73 112.7 . .
C57 C56 H74 112.7 . .
C55 C56 H74 112.7 . .
H73 C56 H74 110.2 . .
C56 C57 C58 108.8(8) . .
C56 C57 H75 109.9 . .
C58 C57 H75 109.9 . .
C56 C57 H76 109.9 . .
C58 C57 H76 109.9 . .
H75 C57 H76 108.3 . .
O3 C58 C57 99.0(8) . .
O3 C58 H77 112.0 . .
C57 C58 H77 112.0 . .
O3 C58 H78 112.0 . .
C57 C58 H78 112.0 . .
H77 C58 H78 109.7 . .
C61 O4 C61 113.8(15) . 2_655
C61 O4 C59 103.9(9) 2_655 .
C61 O4 C59 103.9(9) . 2_655
C59 O4 C59 109.4(12) . 2_655
O4 C59 C60 108.7(10) . .
O4 C59 H79 110.0 . .
C60 C59 H79 110.0 . .
O4 C59 H80 110.0 . .
C60 C59 H80 110.0 . .
H79 C59 H80 108.3 . .
C59 C60 C60 104.8(8) . 2_655
C59 C60 H81 110.8 . .
C60 C60 H81 110.8 2_655 .
C59 C60 H82 110.8 . .
C60 C60 H82 110.8 2_655 .
H81 C60 H82 108.9 . .
O4 C61 C62 105.7(12) . .
O4 C61 H83 110.6 . .
C62 C61 H83 110.6 . .
O4 C61 H84 110.6 . .
C62 C61 H84 110.6 . .
H83 C61 H84 108.7 . .
C61 C62 C62 104.5(10) . 2_655
C61 C62 H85 110.8 . .
C62 C62 H85 110.8 2_655 .
C61 C62 H86 110.8 . .
C62 C62 H86 110.8 2_655 .
H85 C62 H86 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 O1 1.868(3) .
Nb1 O2 1.879(3) .
Nb1 Cl1 2.3412(14) .
Nb1 Cl2 2.3488(15) .
O1 C1 1.390(5) .
C1 C2 1.401(6) .
C1 C6 1.409(6) .
C2 C3 1.400(6) .
C2 C7 1.562(7) .
C3 C4 1.381(7) .
C3 H1 0.9500 .
C4 C5 1.385(7) .
C4 C27 1.505(7) .
C5 C6 1.400(6) .
C5 H2 0.9500 .
C6 C17 1.557(7) .
C7 C8 1.548(6) .
C7 C10 1.549(6) .
C7 C9 1.553(6) .
C8 C11 1.540(6) .
C8 H3 0.9900 .
C8 H4 0.9900 .
C9 C13 1.530(7) .
C9 H5 0.9900 .
C9 H6 0.9900 .
C10 C15 1.523(7) .
C10 H7 0.9900 .
C10 H8 0.9900 .
C11 C16 1.531(7) .
C11 C12 1.536(7) .
C11 H9 1.0000 .
C12 C13 1.517(7) .
C12 H10 0.9900 .
C12 H11 0.9900 .
C13 C14 1.523(7) .
C13 H12 1.0000 .
C14 C15 1.532(7) .
C14 H13 0.9900 .
C14 H14 0.9900 .
C15 C16 1.522(7) .
C15 H15 1.0000 .
C16 H16 0.9900 .
C16 H17 0.9900 .
C17 C18 1.528(6) .
C17 C19 1.543(6) .
C17 C20 1.546(6) .
C18 C21 1.519(7) .
C18 H18 0.9900 .
C18 H19 0.9900 .
C19 C23 1.535(7) .
C19 H20 0.9900 .
C19 H21 0.9900 .
C20 C25 1.537(7) .
C20 H22 0.9900 .
C20 H23 0.9900 .
C21 C26 1.523(7) .
C21 C22 1.538(7) .
C21 H24 1.0000 .
C22 C23 1.527(7) .
C22 H25 0.9900 .
C22 H26 0.9900 .
C23 C24 1.543(7) .
C23 H27 1.0000 .
C24 C25 1.531(7) .
C24 H28 0.9900 .
C24 H29 0.9900 .
C25 C26 1.511(7) .
C25 H30 1.0000 .
C26 H31 0.9900 .
C26 H32 0.9900 .
C27 H33 0.9800 .
C27 H34 0.9800 .
C27 H35 0.9800 .
C28 O2 1.381(5) .
C28 C29 1.404(6) .
C28 C33 1.419(6) .
C29 C30 1.406(7) .
C29 C34 1.557(7) .
C30 C31 1.386(7) .
C30 H36 0.9500 .
C31 C32 1.370(7) .
C31 C54 1.521(7) .
C32 C33 1.408(6) .
C32 H37 0.9500 .
C33 C44 1.535(7) .
C34 C35 1.542(6) .
C34 C36 1.542(7) .
C34 C37 1.550(7) .
C35 C38 1.548(6) .
C35 H38 0.9900 .
C35 H39 0.9900 .
C36 C40 1.538(7) .
C36 H40 0.9900 .
C36 H41 0.9900 .
C37 C42 1.531(7) .
C37 H42 0.9900 .
C37 H43 0.9900 .
C38 C43 1.523(7) .
C38 C39 1.534(7) .
C38 H44 1.0000 .
C39 C40 1.525(7) .
C39 H45 0.9900 .
C39 H46 0.9900 .
C40 C41 1.517(7) .
C40 H47 1.0000 .
C41 C42 1.526(7) .
C41 H48 0.9900 .
C41 H49 0.9900 .
C42 C43 1.526(7) .
C42 H50 1.0000 .
C43 H51 0.9900 .
C43 H52 0.9900 .
C44 C47 1.548(6) .
C44 C45 1.550(7) .
C44 C46 1.555(7) .
C45 C48 1.533(7) .
C45 H53 0.9900 .
C45 H54 0.9900 .
C46 C50 1.529(7) .
C46 H55 0.9900 .
C46 H56 0.9900 .
C47 C52 1.551(7) .
C47 H57 0.9900 .
C47 H58 0.9900 .
C48 C49 1.509(7) .
C48 C53 1.539(7) .
C48 H59 1.0000 .
C49 C50 1.528(7) .
C49 H60 0.9900 .
C49 H61 0.9900 .
C50 C51 1.539(7) .
C50 H62 1.0000 .
C51 C52 1.537(8) .
C51 H63 0.9900 .
C51 H64 0.9900 .
C52 C53 1.520(8) .
C52 H65 1.0000 .
C53 H66 0.9900 .
C53 H67 0.9900 .
C54 H68 0.9800 .
C54 H69 0.9800 .
C54 H70 0.9800 .
O3 C58 1.357(10) .
O3 C55 1.375(10) .
C55 C56 1.663(13) .
C55 H71 0.9900 .
C55 H72 0.9900 .
C56 C57 1.444(13) .
C56 H73 0.9900 .
C56 H74 0.9900 .
C57 C58 1.453(11) .
C57 H75 0.9900 .
C57 H76 0.9900 .
C58 H77 0.9900 .
C58 H78 0.9900 .
O4 C61 1.409(16) .
O4 C61 1.409(16) 2_655
O4 C59 1.417(13) .
O4 C59 1.417(13) 2_655
C59 C60 1.474(17) .
C59 H79 0.9900 .
C59 H80 0.9900 .
C60 C60 1.51(3) 2_655
C60 H81 0.9900 .
C60 H82 0.9900 .
C61 C62 1.49(2) .
C61 H83 0.9900 .
C61 H84 0.9900 .
C62 C62 1.54(4) 2_655
C62 H85 0.9900 .
C62 H86 0.9900 .
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
O2 Nb1 O1 C1 -50.3(9) . .
Cl1 Nb1 O1 C1 87.2(8) . .
Cl2 Nb1 O1 C1 -174.8(8) . .
Nb1 O1 C1 C2 -0.9(11) . .
Nb1 O1 C1 C6 -177.0(6) . .
O1 C1 C2 C3 -178.8(4) . .
C6 C1 C2 C3 -2.9(7) . .
O1 C1 C2 C7 2.2(7) . .
C6 C1 C2 C7 178.2(4) . .
C1 C2 C3 C4 -0.1(7) . .
C7 C2 C3 C4 179.0(4) . .
C2 C3 C4 C5 1.6(8) . .
C2 C3 C4 C27 -177.7(5) . .
C3 C4 C5 C6 -0.1(8) . .
C27 C4 C5 C6 179.2(5) . .
C4 C5 C6 C1 -2.6(7) . .
C4 C5 C6 C17 176.4(4) . .
O1 C1 C6 C5 -179.8(4) . .
C2 C1 C6 C5 4.2(7) . .
O1 C1 C6 C17 1.2(7) . .
C2 C1 C6 C17 -174.8(4) . .
C3 C2 C7 C8 -175.0(4) . .
C1 C2 C7 C8 3.9(7) . .
C3 C2 C7 C10 -54.6(5) . .
C1 C2 C7 C10 124.4(5) . .
C3 C2 C7 C9 64.2(5) . .
C1 C2 C7 C9 -116.9(5) . .
C10 C7 C8 C11 58.0(5) . .
C9 C7 C8 C11 -58.4(5) . .
C2 C7 C8 C11 -179.6(4) . .
C8 C7 C9 C13 58.2(5) . .
C10 C7 C9 C13 -56.2(5) . .
C2 C7 C9 C13 -175.4(4) . .
C8 C7 C10 C15 -59.5(5) . .
C9 C7 C10 C15 55.7(5) . .
C2 C7 C10 C15 173.9(4) . .
C7 C8 C11 C16 -60.2(5) . .
C7 C8 C11 C12 60.3(5) . .
C16 C11 C12 C13 59.8(5) . .
C8 C11 C12 C13 -60.4(5) . .
C11 C12 C13 C14 -58.9(5) . .
C11 C12 C13 C9 61.1(5) . .
C7 C9 C13 C12 -60.8(5) . .
C7 C9 C13 C14 59.1(5) . .
C12 C13 C14 C15 59.6(5) . .
C9 C13 C14 C15 -60.6(5) . .
C7 C10 C15 C16 61.8(5) . .
C7 C10 C15 C14 -57.2(5) . .
C13 C14 C15 C16 -59.6(5) . .
C13 C14 C15 C10 59.3(5) . .
C10 C15 C16 C11 -60.0(5) . .
C14 C15 C16 C11 59.1(5) . .
C12 C11 C16 C15 -59.9(5) . .
C8 C11 C16 C15 59.7(5) . .
C5 C6 C17 C18 -118.8(5) . .
C1 C6 C17 C18 60.2(6) . .
C5 C6 C17 C19 119.7(5) . .
C1 C6 C17 C19 -61.3(6) . .
C5 C6 C17 C20 0.8(6) . .
C1 C6 C17 C20 179.8(4) . .
C19 C17 C18 C21 -58.8(5) . .
C20 C17 C18 C21 57.2(5) . .
C6 C17 C18 C21 178.3(4) . .
C18 C17 C19 C23 58.1(5) . .
C20 C17 C19 C23 -58.2(5) . .
C6 C17 C19 C23 -179.1(4) . .
C18 C17 C20 C25 -56.8(5) . .
C19 C17 C20 C25 60.2(5) . .
C6 C17 C20 C25 -178.4(4) . .
C17 C18 C21 C26 -60.1(5) . .
C17 C18 C21 C22 59.7(5) . .
C18 C21 C22 C23 -59.7(5) . .
C26 C21 C22 C23 61.1(5) . .
C21 C22 C23 C19 59.9(5) . .
C21 C22 C23 C24 -61.0(5) . .
C17 C19 C23 C22 -59.3(5) . .
C17 C19 C23 C24 59.7(5) . .
C22 C23 C24 C25 60.4(5) . .
C19 C23 C24 C25 -59.5(6) . .
C23 C24 C25 C26 -61.1(6) . .
C23 C24 C25 C20 59.2(5) . .
C17 C20 C25 C26 58.9(5) . .
C17 C20 C25 C24 -61.7(5) . .
C24 C25 C26 C21 60.9(6) . .
C20 C25 C26 C21 -58.7(6) . .
C18 C21 C26 C25 59.8(6) . .
C22 C21 C26 C25 -60.1(6) . .
O2 C28 C29 C30 166.6(4) . .
C33 C28 C29 C30 -12.9(7) . .
O2 C28 C29 C34 -19.0(7) . .
C33 C28 C29 C34 161.5(4) . .
C28 C29 C30 C31 3.0(7) . .
C34 C29 C30 C31 -171.6(4) . .
C29 C30 C31 C32 6.1(8) . .
C29 C30 C31 C54 -177.2(5) . .
C30 C31 C32 C33 -6.0(8) . .
C54 C31 C32 C33 177.4(5) . .
C31 C32 C33 C28 -3.2(7) . .
C31 C32 C33 C44 175.1(5) . .
O2 C28 C33 C32 -166.6(4) . .
C29 C28 C33 C32 12.9(7) . .
O2 C28 C33 C44 15.2(7) . .
C29 C28 C33 C44 -165.3(4) . .
C28 C29 C34 C35 71.4(6) . .
C30 C29 C34 C35 -114.4(5) . .
C28 C29 C34 C36 -51.8(6) . .
C30 C29 C34 C36 122.4(5) . .
C28 C29 C34 C37 -168.6(4) . .
C30 C29 C34 C37 5.6(6) . .
C36 C34 C35 C38 -57.1(5) . .
C37 C34 C35 C38 57.0(5) . .
C29 C34 C35 C38 179.2(4) . .
C35 C34 C36 C40 55.9(5) . .
C37 C34 C36 C40 -58.7(5) . .
C29 C34 C36 C40 -178.4(4) . .
C35 C34 C37 C42 -57.8(5) . .
C36 C34 C37 C42 58.6(5) . .
C29 C34 C37 C42 178.1(4) . .
C34 C35 C38 C43 -60.1(5) . .
C34 C35 C38 C39 58.8(5) . .
C43 C38 C39 C40 58.5(5) . .
C35 C38 C39 C40 -59.9(5) . .
C38 C39 C40 C41 -60.7(5) . .
C38 C39 C40 C36 60.8(5) . .
C34 C36 C40 C41 62.5(5) . .
C34 C36 C40 C39 -58.5(5) . .
C39 C40 C41 C42 60.8(5) . .
C36 C40 C41 C42 -60.7(5) . .
C40 C41 C42 C43 -60.5(5) . .
C40 C41 C42 C37 58.9(5) . .
C34 C37 C42 C41 -60.2(6) . .
C34 C37 C42 C43 60.8(6) . .
C39 C38 C43 C42 -57.0(5) . .
C35 C38 C43 C42 61.0(5) . .
C41 C42 C43 C38 58.9(5) . .
C37 C42 C43 C38 -61.2(5) . .
C29 C28 O2 Nb1 -57.0(8) . .
C33 C28 O2 Nb1 122.5(6) . .
O1 Nb1 O2 C28 11.3(8) . .
Cl1 Nb1 O2 C28 -124.5(6) . .
Cl2 Nb1 O2 C28 137.9(6) . .
C32 C33 C44 C47 -12.1(6) . .
C28 C33 C44 C47 166.0(5) . .
C32 C33 C44 C45 -130.7(5) . .
C28 C33 C44 C45 47.5(6) . .
C32 C33 C44 C46 107.3(5) . .
C28 C33 C44 C46 -74.6(6) . .
C33 C44 C45 C48 179.7(4) . .
C47 C44 C45 C48 59.2(5) . .
C46 C44 C45 C48 -56.4(5) . .
C33 C44 C46 C50 177.8(4) . .
C47 C44 C46 C50 -60.5(5) . .
C45 C44 C46 C50 55.7(5) . .
C33 C44 C47 C52 -177.6(4) . .
C45 C44 C47 C52 -58.0(5) . .
C46 C44 C47 C52 59.4(5) . .
C44 C45 C48 C49 59.4(5) . .
C44 C45 C48 C53 -61.5(5) . .
C45 C48 C49 C50 -60.3(5) . .
C53 C48 C49 C50 60.4(5) . .
C48 C49 C50 C46 59.9(5) . .
C48 C49 C50 C51 -60.9(5) . .
C44 C46 C50 C49 -57.9(5) . .
C44 C46 C50 C51 62.6(5) . .
C49 C50 C51 C52 60.6(5) . .
C46 C50 C51 C52 -60.8(5) . .
C50 C51 C52 C53 -61.2(5) . .
C50 C51 C52 C47 59.7(5) . .
C44 C47 C52 C53 59.9(6) . .
C44 C47 C52 C51 -60.8(6) . .
C51 C52 C53 C48 60.8(5) . .
C47 C52 C53 C48 -60.0(6) . .
C49 C48 C53 C52 -60.2(5) . .
C45 C48 C53 C52 61.0(5) . .
C58 O3 C55 C56 -21.1(11) . .
O3 C55 C56 C57 -8.5(10) . .
C55 C56 C57 C58 33.5(10) . .
C55 O3 C58 C57 41.3(10) . .
C56 C57 C58 O3 -48.1(10) . .
C61 O4 C59 C60 -90(2) . .
C61 O4 C59 C60 23.7(12) 2_655 .
C59 O4 C59 C60 -6.4(7) 2_655 .
O4 C59 C60 C60 16.1(18) . 2_655
C61 O4 C61 C62 7.9(10) 2_655 .
C59 O4 C61 C62 83(2) . .
C59 O4 C61 C62 -21.4(13) 2_655 .
O4 C61 C62 C62 -20(2) . 2_655
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 0.250 -0.296 0.500 190 26 ' '
2 0.750 0.296 0.500 190 26 ' '
