#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:47:44 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/13/7041330.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_7041330
loop_
_publ_author_name
'Yao, Nian-Tao'
'Zhang, Ru-Fen'
'Zhang, Shao-Liang'
'Li, Qian-Li'
'Ma, Chun-Lin'
_publ_section_title
;
 A novel octa-nuclear 32-membered zirconocene macrocycle based on the
 aromatic selenite.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              524
_journal_page_last               528
_journal_paper_doi               10.1039/c6dt04061f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C176 H144 Cl12 F16 O34 Se16 Zr12'
_chemical_formula_sum            'C176 H144 Cl12 F16 O34 Se16 Zr12'
_chemical_formula_weight         5890.30
_chemical_melting_point          ?
_chemical_name_common            complex1
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-23 deposited with the CCDC.
2016-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.363(8)
_cell_length_b                   33.363(8)
_cell_length_c                   39.701(13)
_cell_measurement_reflns_used    7203
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.6345
_cell_measurement_theta_min      2.2545
_cell_volume                     44191(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1467
_diffrn_reflns_av_unetI/netI     0.1577
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            89709
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.017
_diffrn_reflns_theta_max         25.017
_diffrn_reflns_theta_min         2.186
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  0.5357
_exptl_absorpt_correction_T_min  0.3828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       block
_exptl_crystal_F_000             22752
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.290
_platon_squeeze_details
;
;
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         9761
_refine_ls_number_restraints     1711
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0271P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1090
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3770
_reflns_number_total             9761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04061f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

 Adding full bibliography for 7041330.cif.
;
_cod_original_cell_volume        44192(26)
_cod_database_code               7041330
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.439
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/4, x+3/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+3/4'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'y+3/4, x+1/4, -z+1/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+3/4, x+5/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+5/4'
'x+1/2, -y+1/2, -z+1'
'-x+1, y+1/2, -z+1/2'
'y+5/4, x+3/4, -z+3/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'y-1/4, -x-3/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-3/4'
'-x, y, z-1/2'
'x-1/2, -y, z'
'-y-3/4, -x-1/4, z-1/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/4, -x-1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z-1/4'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-y-1/4, -x+1/4, z+1/4'
'y+1/4, x+1/4, z+1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zr1 Zr 0.35417(3) 0.42021(3) 0.11095(2) 0.0557(3) Uani 1 1 d . U .
Zr2 Zr 0.49234(3) 0.41159(3) 0.18081(2) 0.0525(3) Uani 1 1 d . U .
Zr3 Zr 0.15924(3) 0.36044(4) 0.08563(3) 0.0963(4) Uani 1 1 d . U .
Se1 Se 0.44151(3) 0.48064(3) 0.13345(3) 0.0601(3) Uani 1 1 d . U .
Se2 Se 0.44197(3) 0.36297(3) 0.11533(2) 0.0512(3) Uani 1 1 d . U .
Se3 Se 0.38851(3) 0.40805(3) 0.19195(2) 0.0542(3) Uani 1 1 d . U .
Se4 Se 0.33417(3) 0.32219(3) 0.12598(2) 0.0533(3) Uani 1 1 d . U .
Cl1 Cl 0.30338(8) 0.45013(8) 0.15145(6) 0.0789(8) Uani 1 1 d . U .
Cl2 Cl 0.51834(7) 0.34263(7) 0.16826(6) 0.0688(8) Uani 1 1 d . U .
Cl3 Cl 0.10116(10) 0.36873(12) 0.04831(8) 0.1428(14) Uani 1 1 d . U .
F1 F 0.3963(3) 0.6476(2) 0.1721(2) 0.247(4) Uani 1 1 d . U .
F2 F 0.52523(19) 0.2998(2) -0.00745(16) 0.138(3) Uani 1 1 d . U .
F3 F 0.2979(2) 0.3122(2) 0.29379(17) 0.159(3) Uani 1 1 d . U .
F4 F 0.2110(2) 0.2971(2) 0.23367(17) 0.150(3) Uani 1 1 d . U .
O1 O 0.39593(17) 0.45941(16) 0.13365(14) 0.0652(16) Uani 1 1 d . U .
O2 O 0.46150(16) 0.46651(16) 0.17093(14) 0.0630(16) Uani 1 1 d . U .
O3 O 0.40441(16) 0.38628(16) 0.09418(13) 0.0569(15) Uani 1 1 d . U .
O4 O 0.46922(16) 0.40262(16) 0.12922(12) 0.0543(15) Uani 1 1 d . U .
O5 O 0.36924(16) 0.38680(16) 0.15690(13) 0.0585(15) Uani 1 1 d . U .
O6 O 0.43438(16) 0.38688(16) 0.19336(13) 0.0594(15) Uani 1 1 d . U .
O7 O 0.31984(15) 0.36660(16) 0.10817(12) 0.0559(15) Uani 1 1 d . U .
O8 O 0.31364(16) 0.28891(16) 0.09867(13) 0.0596(17) Uani 1 1 d . U .
O9 O 0.1389(2) 0.3889(2) 0.1250 0.101(3) Uani 1 2 d S TU P
C1 C 0.4252(3) 0.53274(19) 0.1454(2) 0.099(3) Uani 1 1 d G U .
C2 C 0.4507(2) 0.5645(3) 0.1383(2) 0.141(3) Uani 1 1 d G U .
H2 H 0.4757 0.5597 0.1275 0.169 Uiso 1 1 calc R U .
C3 C 0.4399(3) 0.6034(2) 0.1471(2) 0.156(4) Uani 1 1 d G U .
H3 H 0.4573 0.6251 0.1423 0.187 Uiso 1 1 calc R U .
C4 C 0.4034(3) 0.6104(2) 0.1630(2) 0.152(4) Uani 1 1 d G U .
C5 C 0.3778(2) 0.5786(3) 0.1701(2) 0.173(4) Uani 1 1 d G U .
H5 H 0.3529 0.5835 0.1809 0.207 Uiso 1 1 calc R U .
C6 C 0.3887(3) 0.5398(2) 0.1613(2) 0.137(3) Uani 1 1 d G U .
H6 H 0.3712 0.5181 0.1662 0.164 Uiso 1 1 calc R U .
C7 C 0.4720(3) 0.3464(3) 0.0758(2) 0.058(2) Uani 1 1 d . U .
C8 C 0.5021(3) 0.3197(3) 0.0796(2) 0.071(3) Uani 1 1 d . U .
H8 H 0.5106 0.3119 0.1015 0.086 Uiso 1 1 calc R U .
C9 C 0.5204(3) 0.3039(3) 0.0514(3) 0.083(3) Uani 1 1 d . U .
H9 H 0.5419 0.2855 0.0535 0.100 Uiso 1 1 calc R U .
C10 C 0.5071(3) 0.3151(4) 0.0210(3) 0.084(3) Uani 1 1 d . U .
C11 C 0.4773(3) 0.3418(3) 0.0162(2) 0.082(3) Uani 1 1 d . U .
H11 H 0.4693 0.3493 -0.0059 0.098 Uiso 1 1 calc R U .
C12 C 0.4584(3) 0.3582(3) 0.0448(3) 0.070(2) Uani 1 1 d . U .
H12 H 0.4370 0.3767 0.0426 0.084 Uiso 1 1 calc R U .
C13 C 0.3618(2) 0.3769(2) 0.22452(15) 0.070(3) Uani 1 1 d G U .
C14 C 0.37688(18) 0.3410(2) 0.23692(18) 0.109(3) Uani 1 1 d G U .
H14 H 0.4021 0.3314 0.2294 0.131 Uiso 1 1 calc R U .
C15 C 0.3550(3) 0.31909(18) 0.26036(19) 0.133(4) Uani 1 1 d G U .
H15 H 0.3653 0.2945 0.2688 0.160 Uiso 1 1 calc R U .
C16 C 0.3180(2) 0.3331(2) 0.27139(16) 0.101(3) Uani 1 1 d G U .
C17 C 0.30297(17) 0.3691(2) 0.25899(18) 0.110(3) Uani 1 1 d G U .
H17 H 0.2777 0.3787 0.2665 0.133 Uiso 1 1 calc R U .
C18 C 0.3249(2) 0.39095(18) 0.23555(17) 0.098(3) Uani 1 1 d G U .
H18 H 0.3146 0.4155 0.2271 0.118 Uiso 1 1 calc R U .
C19 C 0.2942(3) 0.3170(3) 0.1607(2) 0.065(2) Uani 1 1 d . U .
C20 C 0.2923(3) 0.2809(3) 0.1774(3) 0.085(3) Uani 1 1 d . U .
H20 H 0.3110 0.2604 0.1721 0.102 Uiso 1 1 calc R U .
C21 C 0.2643(4) 0.2741(3) 0.2012(3) 0.094(3) Uani 1 1 d . U .
H21 H 0.2630 0.2490 0.2124 0.113 Uiso 1 1 calc R U .
C22 C 0.2385(4) 0.3028(4) 0.2089(3) 0.091(3) Uani 1 1 d . U .
C23 C 0.2384(3) 0.3387(4) 0.1938(3) 0.102(3) Uani 1 1 d . U .
H23 H 0.2194 0.3587 0.1996 0.122 Uiso 1 1 calc R U .
C24 C 0.2676(3) 0.3453(3) 0.1689(2) 0.084(2) Uani 1 1 d . U .
H24 H 0.2684 0.3705 0.1577 0.100 Uiso 1 1 calc R U .
C25 C 0.3154(3) 0.4269(4) 0.0553(3) 0.085(3) Uani 1 1 d . U .
H25 H 0.2959 0.4072 0.0499 0.102 Uiso 1 1 calc R U .
C26 C 0.3546(3) 0.4252(3) 0.0469(2) 0.080(3) Uani 1 1 d . U .
H26 H 0.3671 0.4039 0.0350 0.096 Uiso 1 1 calc R U .
C27 C 0.3731(3) 0.4586(3) 0.0583(3) 0.081(3) Uani 1 1 d . U .
H27 H 0.4007 0.4649 0.0558 0.097 Uiso 1 1 calc R U .
C28 C 0.3451(4) 0.4815(3) 0.0739(2) 0.084(3) Uani 1 1 d . U .
H28 H 0.3496 0.5070 0.0839 0.101 Uiso 1 1 calc R U .
C29 C 0.3083(3) 0.4611(3) 0.0728(3) 0.085(3) Uani 1 1 d . U .
H29 H 0.2835 0.4696 0.0823 0.102 Uiso 1 1 calc R U .
C30 C 0.4895(4) 0.4408(4) 0.2389(2) 0.087(3) Uani 1 1 d . U .
H30 H 0.4659 0.4553 0.2442 0.104 Uiso 1 1 calc R U .
C31 C 0.5242(4) 0.4563(4) 0.2244(3) 0.091(3) Uani 1 1 d . U .
H31 H 0.5287 0.4833 0.2178 0.109 Uiso 1 1 calc R U .
C32 C 0.5494(4) 0.4262(4) 0.2216(3) 0.093(3) Uani 1 1 d . U .
H32 H 0.5756 0.4284 0.2124 0.111 Uiso 1 1 calc R U .
C33 C 0.5338(4) 0.3927(4) 0.2329(3) 0.094(3) Uani 1 1 d . U .
H33 H 0.5469 0.3674 0.2332 0.113 Uiso 1 1 calc R U .
C34 C 0.4959(4) 0.4001(4) 0.2441(2) 0.091(3) Uani 1 1 d . U .
H34 H 0.4776 0.3813 0.2536 0.109 Uiso 1 1 calc R U .
C35 C 0.1909(4) 0.4279(4) 0.0733(3) 0.116(3) Uani 1 1 d . U .
H35 H 0.1778 0.4511 0.0817 0.139 Uiso 1 1 calc R U .
C36 C 0.2192(4) 0.4046(4) 0.0902(3) 0.107(3) Uani 1 1 d . U .
H36 H 0.2299 0.4098 0.1119 0.129 Uiso 1 1 calc R U .
C37 C 0.2290(4) 0.3721(4) 0.0693(3) 0.115(3) Uani 1 1 d . U .
H37 H 0.2473 0.3514 0.0751 0.138 Uiso 1 1 calc R U .
C38 C 0.2086(4) 0.3744(4) 0.0400(3) 0.125(3) Uani 1 1 d . U .
H38 H 0.2095 0.3557 0.0219 0.150 Uiso 1 1 calc R U .
C39 C 0.1857(4) 0.4102(4) 0.0413(3) 0.115(3) Uani 1 1 d . U .
H39 H 0.1696 0.4205 0.0236 0.138 Uiso 1 1 calc R U .
C40 C 0.1796(4) 0.2906(4) 0.0738(3) 0.126(3) Uani 1 1 d . U .
H40 H 0.1938 0.2873 0.0532 0.152 Uiso 1 1 calc R U .
C41 C 0.1383(4) 0.2874(4) 0.0781(3) 0.127(4) Uani 1 1 d . U .
H41 H 0.1194 0.2799 0.0614 0.153 Uiso 1 1 calc R U .
C42 C 0.1296(4) 0.2976(4) 0.1126(3) 0.127(3) Uani 1 1 d . U .
H42 H 0.1039 0.2993 0.1226 0.152 Uiso 1 1 calc R U .
C43 C 0.1655(5) 0.3044(4) 0.1281(3) 0.126(3) Uani 1 1 d . U .
H43 H 0.1686 0.3113 0.1512 0.151 Uiso 1 1 calc R U .
C44 C 0.1969(4) 0.2996(4) 0.1054(3) 0.121(3) Uani 1 1 d . U .
H44 H 0.2247 0.3020 0.1102 0.145 Uiso 1 1 calc R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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 Zr1 O7 153.9(2) . .
O1 Zr1 O3 86.7(2) . .
O7 Zr1 O3 87.7(2) . .
O1 Zr1 O5 79.0(2) . .
O7 Zr1 O5 74.9(2) . .
O3 Zr1 O5 79.0(2) . .
O1 Zr1 C27 82.8(3) . .
O7 Zr1 C27 121.1(3) . .
O3 Zr1 C27 79.3(3) . .
O5 Zr1 C27 152.3(3) . .
O1 Zr1 C28 80.1(3) . .
O7 Zr1 C28 125.7(3) . .
O3 Zr1 C28 110.0(3) . .
O5 Zr1 C28 156.6(3) . .
C27 Zr1 C28 31.0(3) . .
O1 Zr1 Cl1 85.79(17) . .
O7 Zr1 Cl1 90.24(15) . .
O3 Zr1 Cl1 158.73(16) . .
O5 Zr1 Cl1 80.01(15) . .
C27 Zr1 Cl1 119.3(3) . .
C28 Zr1 Cl1 88.3(3) . .
O1 Zr1 C26 112.4(3) . .
O7 Zr1 C26 90.3(3) . .
O3 Zr1 C26 73.6(3) . .
O5 Zr1 C26 149.4(3) . .
C27 Zr1 C26 30.9(3) . .
C28 Zr1 C26 50.9(4) . .
Cl1 Zr1 C26 127.6(3) . .
O1 Zr1 C29 108.5(3) . .
O7 Zr1 C29 95.5(3) . .
O3 Zr1 C29 124.9(3) . .
O5 Zr1 C29 154.5(3) . .
C27 Zr1 C29 52.3(3) . .
C28 Zr1 C29 32.0(3) . .
Cl1 Zr1 C29 76.4(3) . .
C26 Zr1 C29 51.4(3) . .
O1 Zr1 C25 130.2(3) . .
O7 Zr1 C25 76.0(3) . .
O3 Zr1 C25 100.0(3) . .
O5 Zr1 C25 150.9(3) . .
C27 Zr1 C25 51.1(3) . .
C28 Zr1 C25 51.1(4) . .
Cl1 Zr1 C25 100.0(3) . .
C26 Zr1 C25 30.6(3) . .
C29 Zr1 C25 30.8(3) . .
O8 Zr2 O2 85.2(2) 26_565 .
O8 Zr2 O6 159.2(2) 26_565 .
O2 Zr2 O6 86.5(2) . .
O8 Zr2 O4 78.2(2) 26_565 .
O2 Zr2 O4 77.2(2) . .
O6 Zr2 O4 81.3(2) . .
O8 Zr2 C30 112.7(3) 26_565 .
O2 Zr2 C30 79.5(3) . .
O6 Zr2 C30 84.4(3) . .
O4 Zr2 C30 153.3(3) . .
O8 Zr2 Cl2 89.68(16) 26_565 .
O2 Zr2 Cl2 156.34(16) . .
O6 Zr2 Cl2 90.31(16) . .
O4 Zr2 Cl2 79.18(14) . .
C30 Zr2 Cl2 123.5(3) . .
O8 Zr2 C31 80.7(3) 26_565 .
O2 Zr2 C31 79.7(3) . .
O6 Zr2 C31 116.4(3) . .
O4 Zr2 C31 149.8(3) . .
C30 Zr2 C31 32.2(3) . .
Cl2 Zr2 C31 122.2(3) . .
O8 Zr2 C32 74.2(3) 26_565 .
O2 Zr2 C32 108.2(4) . .
O6 Zr2 C32 126.6(3) . .
O4 Zr2 C32 151.2(3) . .
C30 Zr2 C32 50.8(4) . .
Cl2 Zr2 C32 92.5(3) . .
C31 Zr2 C32 30.1(3) . .
O8 Zr2 C34 124.9(3) 26_565 .
O2 Zr2 C34 109.5(3) . .
O6 Zr2 C34 75.9(3) . .
O4 Zr2 C34 155.7(3) . .
C30 Zr2 C34 32.0(3) . .
Cl2 Zr2 C34 92.4(3) . .
C31 Zr2 C34 52.6(4) . .
C32 Zr2 C34 50.7(4) . .
O8 Zr2 C33 98.4(4) 26_565 .
O2 Zr2 C33 128.2(3) . .
O6 Zr2 C33 101.7(3) . .
O4 Zr2 C33 154.4(3) . .
C30 Zr2 C33 51.3(4) . .
Cl2 Zr2 C33 75.4(3) . .
C31 Zr2 C33 50.6(4) . .
C32 Zr2 C33 29.7(3) . .
C34 Zr2 C33 31.0(3) . .
O9 Zr3 C37 117.8(4) . .
O9 Zr3 Cl3 98.86(16) . .
C37 Zr3 Cl3 125.0(3) . .
O9 Zr3 C40 134.9(4) . .
C37 Zr3 C40 80.6(5) . .
Cl3 Zr3 C40 102.1(3) . .
O9 Zr3 C36 86.2(4) . .
C37 Zr3 C36 33.0(3) . .
Cl3 Zr3 C36 127.6(3) . .
C40 Zr3 C36 110.5(5) . .
O9 Zr3 C38 136.2(4) . .
C37 Zr3 C38 31.7(3) . .
Cl3 Zr3 C38 93.5(3) . .
C40 Zr3 C38 81.7(5) . .
C36 Zr3 C38 54.0(4) . .
O9 Zr3 C44 108.5(3) . .
C37 Zr3 C44 74.6(4) . .
Cl3 Zr3 C44 132.4(3) . .
C40 Zr3 C44 32.9(3) . .
C36 Zr3 C44 93.1(4) . .
C38 Zr3 C44 92.7(5) . .
O9 Zr3 C43 81.6(3) . .
C37 Zr3 C43 102.4(5) . .
Cl3 Zr3 C43 123.5(4) . .
C40 Zr3 C43 53.6(4) . .
C36 Zr3 C43 108.9(4) . .
C38 Zr3 C43 124.7(5) . .
C44 Zr3 C43 32.1(3) . .
O9 Zr3 C35 82.4(4) . .
C37 Zr3 C35 53.9(4) . .
Cl3 Zr3 C35 96.5(3) . .
C40 Zr3 C35 133.3(4) . .
C36 Zr3 C35 32.2(3) . .
C38 Zr3 C35 54.4(4) . .
C44 Zr3 C35 124.7(4) . .
C43 Zr3 C35 138.7(5) . .
O9 Zr3 C41 117.6(4) . .
C37 Zr3 C41 112.4(5) . .
Cl3 Zr3 C41 79.7(3) . .
C40 Zr3 C41 32.2(3) . .
C36 Zr3 C41 142.5(5) . .
C38 Zr3 C41 105.9(4) . .
C44 Zr3 C41 53.3(4) . .
C43 Zr3 C41 52.7(4) . .
C35 Zr3 C41 160.0(4) . .
O9 Zr3 C42 85.9(4) . .
C37 Zr3 C42 127.5(4) . .
Cl3 Zr3 C42 92.3(3) . .
C40 Zr3 C42 54.0(4) . .
C36 Zr3 C42 140.0(4) . .
C38 Zr3 C42 135.6(4) . .
C44 Zr3 C42 53.1(4) . .
C43 Zr3 C42 31.2(3) . .
C35 Zr3 C42 166.3(4) . .
C41 Zr3 C42 32.8(3) . .
O9 Zr3 C39 110.7(4) . .
C37 Zr3 C39 52.4(4) . .
Cl3 Zr3 C39 77.6(3) . .
C40 Zr3 C39 112.5(4) . .
C36 Zr3 C39 52.6(4) . .
C38 Zr3 C39 32.4(3) . .
C44 Zr3 C39 124.2(4) . .
C43 Zr3 C39 154.8(4) . .
C35 Zr3 C39 32.1(3) . .
C41 Zr3 C39 129.0(4) . .
C42 Zr3 C39 161.5(4) . .
O1 Se1 O2 103.6(3) . .
O1 Se1 C1 97.2(3) . .
O2 Se1 C1 98.5(3) . .
O3 Se2 O4 101.5(3) . .
O3 Se2 C7 96.4(4) . .
O4 Se2 C7 102.0(3) . .
O6 Se3 O5 101.4(3) . .
O6 Se3 C13 100.1(3) . .
O5 Se3 C13 98.9(3) . .
O8 Se4 O7 100.9(3) . .
O8 Se4 C19 96.9(3) . .
O7 Se4 C19 100.4(4) . .
Se1 O1 Zr1 149.0(3) . .
Se1 O2 Zr2 126.0(3) . .
Se2 O3 Zr1 132.1(3) . .
Se2 O4 Zr2 126.4(3) . .
Se3 O5 Zr1 124.0(3) . .
Se3 O6 Zr2 130.2(3) . .
Se4 O7 Zr1 123.8(3) . .
Se4 O8 Zr2 132.6(3) . 20_656
Zr3 O9 Zr3 168.8(6) . 7_455
C2 C1 C6 120.0 . .
C2 C1 Se1 118.4(6) . .
C6 C1 Se1 121.6(6) . .
C3 C2 C1 120.0 . .
C2 C3 C4 120.0 . .
F1 C4 C5 123.6(10) . .
F1 C4 C3 116.3(10) . .
C5 C4 C3 120.0 . .
C4 C5 C6 120.0 . .
C5 C6 C1 120.0 . .
C8 C7 C12 122.5(9) . .
C8 C7 Se2 118.7(8) . .
C12 C7 Se2 118.3(8) . .
C7 C8 C9 119.3(10) . .
C10 C9 C8 118.6(11) . .
C9 C10 C11 123.8(11) . .
C9 C10 F2 119.4(12) . .
C11 C10 F2 116.8(11) . .
C10 C11 C12 118.1(10) . .
C7 C12 C11 117.7(10) . .
C14 C13 C18 120.0 . .
C14 C13 Se3 123.3(5) . .
C18 C13 Se3 116.7(5) . .
C15 C14 C13 120.0 . .
C14 C15 C16 120.0 . .
F3 C16 C17 120.9(7) . .
F3 C16 C15 119.1(7) . .
C17 C16 C15 120.0 . .
C18 C17 C16 120.0 . .
C17 C18 C13 120.0 . .
C24 C19 C20 118.1(10) . .
C24 C19 Se4 124.8(8) . .
C20 C19 Se4 117.1(8) . .
C21 C20 C19 121.2(11) . .
C22 C21 C20 119.2(11) . .
C21 C22 C23 123.3(12) . .
C21 C22 F4 120.2(12) . .
C23 C22 F4 116.6(12) . .
C22 C23 C24 117.0(11) . .
C19 C24 C23 121.3(10) . .
C26 C25 C29 109.4(12) . .
C26 C25 Zr1 73.8(6) . .
C29 C25 Zr1 73.9(6) . .
C25 C26 C27 108.9(12) . .
C25 C26 Zr1 75.5(6) . .
C27 C26 Zr1 73.9(6) . .
C26 C27 C28 107.7(11) . .
C26 C27 Zr1 75.2(6) . .
C28 C27 Zr1 74.7(6) . .
C27 C28 C29 108.4(11) . .
C27 C28 Zr1 74.3(6) . .
C29 C28 Zr1 74.5(6) . .
C25 C29 C28 105.6(11) . .
C25 C29 Zr1 75.4(6) . .
C28 C29 Zr1 73.5(6) . .
C34 C30 C31 107.4(11) . .
C34 C30 Zr2 75.7(6) . .
C31 C30 Zr2 74.5(6) . .
C32 C31 C30 106.3(12) . .
C32 C31 Zr2 76.0(7) . .
C30 C31 Zr2 73.3(6) . .
C33 C32 C31 111.7(13) . .
C33 C32 Zr2 76.1(7) . .
C31 C32 Zr2 73.9(7) . .
C32 C33 C34 109.0(13) . .
C32 C33 Zr2 74.2(7) . .
C34 C33 Zr2 73.7(6) . .
C33 C34 C30 105.5(12) . .
C33 C34 Zr2 75.3(6) . .
C30 C34 Zr2 72.3(6) . .
C36 C35 C39 106.4(12) . .
C36 C35 Zr3 72.2(7) . .
C39 C35 Zr3 75.6(7) . .
C35 C36 C37 107.9(12) . .
C35 C36 Zr3 75.7(7) . .
C37 C36 Zr3 71.7(7) . .
C38 C37 C36 110.3(13) . .
C38 C37 Zr3 76.1(8) . .
C36 C37 Zr3 75.2(7) . .
C37 C38 C39 106.7(13) . .
C37 C38 Zr3 72.2(7) . .
C39 C38 Zr3 77.0(7) . .
C35 C39 C38 108.6(12) . .
C35 C39 Zr3 72.3(7) . .
C38 C39 Zr3 70.6(7) . .
C41 C40 C44 108.2(13) . .
C41 C40 Zr3 77.1(8) . .
C44 C40 Zr3 75.1(7) . .
C40 C41 C42 107.2(13) . .
C40 C41 Zr3 70.8(8) . .
C42 C41 Zr3 73.6(7) . .
C43 C42 C41 107.0(13) . .
C43 C42 Zr3 73.5(8) . .
C41 C42 Zr3 73.6(7) . .
C42 C43 C44 110.3(13) . .
C42 C43 Zr3 75.4(8) . .
C44 C43 Zr3 73.3(8) . .
C43 C44 C40 107.1(13) . .
C43 C44 Zr3 74.6(8) . .
C40 C44 Zr3 72.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 O1 2.113(6) .
Zr1 O7 2.127(5) .
Zr1 O3 2.129(5) .
Zr1 O5 2.196(5) .
Zr1 C27 2.532(9) .
Zr1 C28 2.537(9) .
Zr1 Cl1 2.540(3) .
Zr1 C26 2.547(9) .
Zr1 C29 2.550(9) .
Zr1 C25 2.568(10) .
Zr2 O8 2.114(5) 26_565
Zr2 O2 2.138(6) .
Zr2 O6 2.161(5) .
Zr2 O4 2.209(5) .
Zr2 C30 2.504(9) .
Zr2 Cl2 2.509(3) .
Zr2 C31 2.518(10) .
Zr2 C32 2.544(10) .
Zr2 C34 2.546(9) .
Zr2 C33 2.567(10) .
Zr3 O9 1.9506(15) .
Zr3 C37 2.446(12) .
Zr3 Cl3 2.455(3) .
Zr3 C40 2.471(12) .
Zr3 C36 2.490(12) .
Zr3 C38 2.493(12) .
Zr3 C44 2.511(12) .
Zr3 C43 2.528(12) .
Zr3 C35 2.534(12) .
Zr3 C41 2.551(12) .
Zr3 C42 2.552(12) .
Zr3 C39 2.576(12) .
Se1 O1 1.677(6) .
Se1 O2 1.697(5) .
Se1 C1 1.883(6) .
Se2 O3 1.697(5) .
Se2 O4 1.697(5) .
Se2 C7 1.944(9) .
Se3 O6 1.686(6) .
Se3 O5 1.689(6) .
Se3 C13 1.883(5) .
Se4 O8 1.696(5) .
Se4 O7 1.710(5) .
Se4 C19 1.927(10) .
F1 C4 1.313(8) .
F2 C10 1.378(10) .
F3 C16 1.315(7) .
F4 C22 1.360(11) .
O8 Zr2 2.113(5) 20_656
O9 Zr3 1.9506(15) 7_455
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C7 C8 1.348(11) .
C7 C12 1.369(11) .
C8 C9 1.381(11) .
C9 C10 1.339(12) .
C10 C11 1.347(13) .
C11 C12 1.410(11) .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C19 C24 1.336(11) .
C19 C20 1.376(12) .
C20 C21 1.348(12) .
C21 C22 1.322(13) .
C22 C23 1.337(13) .
C23 C24 1.405(12) .
C25 C26 1.351(12) .
C25 C29 1.357(12) .
C26 C27 1.352(12) .
C27 C28 1.357(12) .
C28 C29 1.404(12) .
C30 C34 1.390(13) .
C30 C31 1.392(13) .
C31 C32 1.314(13) .
C32 C33 1.311(13) .
C33 C34 1.365(13) .
C35 C36 1.392(14) .
C35 C39 1.413(13) .
C36 C37 1.403(14) .
C37 C38 1.352(14) .
C38 C39 1.418(14) .
C40 C41 1.393(14) .
C40 C44 1.410(14) .
C41 C42 1.440(14) .
C42 C43 1.365(15) .
C43 C44 1.391(15) .
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
1 0.250 0.000 0.036 870.6 61.0
2 0.750 0.000 0.038 870.6 60.6
3 1.000 0.250 0.125 429.7 14.8
4 0.500 0.250 0.375 429.7 17.1
5 0.000 0.250 0.625 429.7 16.3
6 0.500 0.250 0.875 429.7 15.8
7 0.750 0.500 -0.010 870.5 61.0
8 0.250 0.500 0.482 870.6 60.6
9 0.500 0.750 0.125 429.7 16.3
10 0.000 0.750 0.375 429.7 15.8
11 0.500 0.750 0.625 429.7 14.8
12 1.000 0.750 0.875 429.7 17.1
