#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:04:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179739 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/35/7003535.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_7003535
loop_
_publ_author_name
'Sit, Mei-Mei'
'Chan, Hoi-Shan'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis, structure, and reactivity of Group 4 metallacycles
 incorporating a Me2C-linked cyclopentadienyl-carboranyl ligand
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1454
_journal_page_last               1464
_journal_paper_doi               10.1039/b716929a
_journal_year                    2008
_chemical_formula_sum            'C33 H50 B10 N4 Zr'
_chemical_formula_weight         702.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.446(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6958(16)
_cell_length_b                   17.369(3)
_cell_length_c                   21.358(3)
_cell_measurement_reflns_used    910
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.25
_cell_volume                     3942.7(11)
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20935
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.307
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.804850
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0536P)²+0.6523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                5373
_reflns_number_total             6939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716929a.txt
_cod_data_source_block           7b
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3942.7(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003535
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.97138(2) 0.836268(13) 0.768734(10) 0.02858(9) Uani 1 1 d . . .
N1 N 0.89340(18) 0.72185(12) 0.74387(9) 0.0351(5) Uani 1 1 d . . .
N2 N 0.7249(2) 0.72454(14) 0.80911(11) 0.0529(6) Uani 1 1 d . . .
N3 N 0.9465(2) 0.85886(15) 0.92614(10) 0.0501(6) Uani 1 1 d . . .
N4 N 1.10585(19) 0.84455(12) 0.85593(9) 0.0349(5) Uani 1 1 d . . .
B3 B 1.1059(3) 0.77957(18) 0.63095(14) 0.0401(7) Uani 1 1 d . . .
H3 H 1.0087 0.7646 0.6127 0.048 Uiso 1 1 calc R . .
B4 B 1.2120(3) 0.8235(2) 0.58252(17) 0.0513(9) Uani 1 1 d . . .
H4 H 1.1848 0.8364 0.5324 0.062 Uiso 1 1 calc R . .
B5 B 1.3102(3) 0.8854(2) 0.63227(19) 0.0626(11) Uani 1 1 d . . .
H5 H 1.3474 0.9393 0.6146 0.075 Uiso 1 1 calc R . .
B6 B 1.2628(3) 0.8784(2) 0.70890(17) 0.0524(9) Uani 1 1 d . . .
H6 H 1.2676 0.9278 0.7413 0.063 Uiso 1 1 calc R . .
B7 B 1.1958(3) 0.7224(2) 0.68705(15) 0.0461(8) Uani 1 1 d . . .
H7 H 1.1586 0.6688 0.7051 0.055 Uiso 1 1 calc R . .
B8 B 1.2393(3) 0.7283(2) 0.60960(16) 0.0494(8) Uani 1 1 d . . .
H8 H 1.2297 0.6792 0.5769 0.059 Uiso 1 1 calc R . .
B9 B 1.3675(3) 0.7944(2) 0.61156(19) 0.0586(10) Uani 1 1 d . . .
H9 H 1.4425 0.7884 0.5806 0.070 Uiso 1 1 calc R . .
B10 B 1.3980(3) 0.8293(3) 0.6896(2) 0.0673(11) Uani 1 1 d . . .
H10 H 1.4933 0.8463 0.7095 0.081 Uiso 1 1 calc R . .
B11 B 1.2932(3) 0.7842(2) 0.73603(17) 0.0547(9) Uani 1 1 d . . .
H11 H 1.3202 0.7715 0.7862 0.066 Uiso 1 1 calc R . .
B12 B 1.3561(3) 0.7312(2) 0.67541(18) 0.0570(9) Uani 1 1 d . . .
H12 H 1.4235 0.6838 0.6857 0.068 Uiso 1 1 calc R . .
C1 C 1.1560(3) 0.87230(16) 0.64364(12) 0.0422(6) Uani 1 1 d . . .
C2 C 1.1432(2) 0.81183(15) 0.70634(12) 0.0363(6) Uani 1 1 d . . .
C11 C 1.0546(3) 0.93699(17) 0.63122(14) 0.0542(8) Uani 1 1 d . . .
C12 C 1.1163(4) 1.0164(2) 0.6306(2) 0.1041(16) Uani 1 1 d . . .
H12A H 1.1661 1.0251 0.6702 0.156 Uiso 1 1 calc R . .
H12B H 1.0522 1.0552 0.6241 0.156 Uiso 1 1 calc R . .
H12C H 1.1691 1.0186 0.5972 0.156 Uiso 1 1 calc R . .
C13 C 0.9742(4) 0.9256(2) 0.56692(15) 0.0874(13) Uani 1 1 d . . .
H13A H 0.9128 0.9660 0.5607 0.131 Uiso 1 1 calc R . .
H13B H 0.9324 0.8767 0.5665 0.131 Uiso 1 1 calc R . .
H13C H 1.0278 0.9272 0.5337 0.131 Uiso 1 1 calc R . .
C14 C 0.9661(2) 0.93764(15) 0.68276(12) 0.0396(6) Uani 1 1 d . . .
C15 C 0.8450(3) 0.90468(17) 0.67873(13) 0.0510(7) Uani 1 1 d . . .
H15A H 0.8017 0.8796 0.6413 0.061 Uiso 1 1 calc R . .
C16 C 0.7904(3) 0.92257(19) 0.73336(16) 0.0587(9) Uani 1 1 d . . .
H16A H 0.7025 0.9132 0.7400 0.070 Uiso 1 1 calc R . .
C17 C 0.8756(3) 0.96732(17) 0.77195(14) 0.0529(8) Uani 1 1 d . . .
H17A H 0.8576 0.9947 0.8100 0.064 Uiso 1 1 calc R . .
C18 C 0.9838(3) 0.97676(15) 0.74079(13) 0.0436(6) Uani 1 1 d . . .
H18A H 1.0545 1.0110 0.7544 0.052 Uiso 1 1 calc R . .
C19 C 0.8867(2) 0.64985(15) 0.71057(12) 0.0391(6) Uani 1 1 d . . .
C20 C 0.8154(3) 0.64537(18) 0.65209(14) 0.0500(7) Uani 1 1 d . . .
C21 C 0.8234(3) 0.5777(2) 0.61731(16) 0.0681(10) Uani 1 1 d . . .
H21A H 0.7765 0.5734 0.5781 0.082 Uiso 1 1 calc R . .
C22 C 0.8978(4) 0.5181(2) 0.6393(2) 0.0761(12) Uani 1 1 d . . .
H22A H 0.9045 0.4747 0.6144 0.091 Uiso 1 1 calc R . .
C23 C 0.9626(3) 0.52181(19) 0.6978(2) 0.0717(10) Uani 1 1 d . . .
H23A H 1.0110 0.4800 0.7131 0.086 Uiso 1 1 calc R . .
C24 C 0.9576(3) 0.58763(17) 0.73542(15) 0.0519(7) Uani 1 1 d . . .
C25 C 0.7315(3) 0.7099(2) 0.62686(16) 0.0726(10) Uani 1 1 d . . .
H25A H 0.7376 0.7516 0.6565 0.109 Uiso 1 1 calc R . .
H25B H 0.6460 0.6921 0.6203 0.109 Uiso 1 1 calc R . .
H25C H 0.7569 0.7274 0.5876 0.109 Uiso 1 1 calc R . .
C26 C 1.0246(4) 0.5907(2) 0.80101(18) 0.0828(12) Uani 1 1 d . . .
H26A H 1.0110 0.6400 0.8193 0.124 Uiso 1 1 calc R . .
H26B H 1.1131 0.5830 0.7995 0.124 Uiso 1 1 calc R . .
H26C H 0.9926 0.5510 0.8261 0.124 Uiso 1 1 calc R . .
C27 C 0.8234(2) 0.75289(16) 0.78335(12) 0.0389(6) Uani 1 1 d . . .
C28 C 0.6738(3) 0.6475(2) 0.79865(18) 0.0744(11) Uani 1 1 d . . .
H28A H 0.7213 0.6203 0.7701 0.112 Uiso 1 1 calc R . .
H28B H 0.5874 0.6508 0.7809 0.112 Uiso 1 1 calc R . .
H28C H 0.6789 0.6204 0.8380 0.112 Uiso 1 1 calc R . .
C29 C 0.6637(3) 0.7737(2) 0.85291(15) 0.0627(9) Uani 1 1 d . . .
H29A H 0.5840 0.7505 0.8600 0.075 Uiso 1 1 calc R . .
H29B H 0.6458 0.8233 0.8331 0.075 Uiso 1 1 calc R . .
C30 C 0.7415(3) 0.7866(2) 0.91705(15) 0.0659(9) Uani 1 1 d . . .
H30A H 0.6857 0.7819 0.9497 0.079 Uiso 1 1 calc R . .
H30B H 0.8033 0.7457 0.9236 0.079 Uiso 1 1 calc R . .
C31 C 0.8094(3) 0.8630(2) 0.92551(15) 0.0572(8) Uani 1 1 d . . .
H31A H 0.7764 0.8972 0.8917 0.069 Uiso 1 1 calc R . .
H31B H 0.7906 0.8858 0.9648 0.069 Uiso 1 1 calc R . .
C32 C 1.0205(3) 0.8566(3) 0.98812(14) 0.0778(12) Uani 1 1 d . . .
H32A H 1.1082 0.8526 0.9829 0.117 Uiso 1 1 calc R . .
H32B H 0.9956 0.8129 1.0113 0.117 Uiso 1 1 calc R . .
H32C H 1.0061 0.9029 1.0108 0.117 Uiso 1 1 calc R . .
C33 C 0.9915(2) 0.85082(15) 0.87101(11) 0.0372(6) Uani 1 1 d . . .
C34 C 1.2224(2) 0.85124(16) 0.89641(11) 0.0384(6) Uani 1 1 d . . .
C35 C 1.2726(3) 0.92443(18) 0.91038(13) 0.0491(7) Uani 1 1 d . . .
C36 C 1.3836(3) 0.9295(2) 0.95028(15) 0.0644(9) Uani 1 1 d . . .
H36A H 1.4180 0.9778 0.9600 0.077 Uiso 1 1 calc R . .
C37 C 1.4440(3) 0.8661(3) 0.97563(15) 0.0703(10) Uani 1 1 d . . .
H37A H 1.5181 0.8712 1.0026 0.084 Uiso 1 1 calc R . .
C38 C 1.3952(3) 0.7949(2) 0.96133(14) 0.0631(9) Uani 1 1 d . . .
H38A H 1.4374 0.7516 0.9785 0.076 Uiso 1 1 calc R . .
C39 C 1.2831(3) 0.78546(18) 0.92142(13) 0.0494(7) Uani 1 1 d . . .
C40 C 1.2076(3) 0.9967(2) 0.88419(17) 0.0756(10) Uani 1 1 d . . .
H40A H 1.2556 1.0409 0.8993 0.113 Uiso 1 1 calc R . .
H40B H 1.1250 0.9996 0.8976 0.113 Uiso 1 1 calc R . .
H40C H 1.2008 0.9955 0.8390 0.113 Uiso 1 1 calc R . .
C41 C 1.2276(4) 0.7074(2) 0.90781(18) 0.0819(12) Uani 1 1 d . . .
H41A H 1.1512 0.7122 0.8799 0.123 Uiso 1 1 calc R . .
H41B H 1.2096 0.6838 0.9465 0.123 Uiso 1 1 calc R . .
H41C H 1.2863 0.6760 0.8884 0.123 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C33 Zr1 C27 85.74(9) . . ?
C33 Zr1 N1 109.77(9) . . ?
C27 Zr1 N1 34.60(8) . . ?
C33 Zr1 N4 34.36(8) . . ?
C27 Zr1 N4 109.42(8) . . ?
N1 Zr1 N4 116.92(7) . . ?
C33 Zr1 C2 125.01(9) . . ?
C27 Zr1 C2 124.48(9) . . ?
N1 Zr1 C2 89.96(8) . . ?
N4 Zr1 C2 90.73(8) . . ?
C33 Zr1 C16 102.65(11) . . ?
C27 Zr1 C16 83.80(11) . . ?
N1 Zr1 C16 102.09(10) . . ?
N4 Zr1 C16 128.34(10) . . ?
C2 Zr1 C16 123.24(9) . . ?
C33 Zr1 C17 82.07(10) . . ?
C27 Zr1 C17 107.02(10) . . ?
N1 Zr1 C17 133.20(10) . . ?
N4 Zr1 C17 98.42(9) . . ?
C2 Zr1 C17 120.82(9) . . ?
C16 Zr1 C17 32.42(10) . . ?
C33 Zr1 C18 97.06(9) . . ?
C27 Zr1 C18 137.01(9) . . ?
N1 Zr1 C18 147.95(8) . . ?
N4 Zr1 C18 95.12(8) . . ?
C2 Zr1 C18 88.61(9) . . ?
C16 Zr1 C18 53.61(10) . . ?
C17 Zr1 C18 32.58(9) . . ?
C33 Zr1 C15 133.79(10) . . ?
C27 Zr1 C15 94.92(10) . . ?
N1 Zr1 C15 94.91(9) . . ?
N4 Zr1 C15 148.04(9) . . ?
C2 Zr1 C15 92.18(9) . . ?
C16 Zr1 C15 32.32(10) . . ?
C17 Zr1 C15 53.51(10) . . ?
C18 Zr1 C15 53.18(9) . . ?
C33 Zr1 C14 129.35(9) . . ?
C27 Zr1 C14 127.06(9) . . ?
N1 Zr1 C14 118.37(8) . . ?
N4 Zr1 C14 121.32(8) . . ?
C2 Zr1 C14 71.39(8) . . ?
C16 Zr1 C14 53.95(9) . . ?
C17 Zr1 C14 54.04(9) . . ?
C18 Zr1 C14 32.30(8) . . ?
C15 Zr1 C14 32.36(9) . . ?
C27 N1 C19 132.8(2) . . ?
C27 N1 Zr1 72.55(15) . . ?
C19 N1 Zr1 154.62(16) . . ?
C27 N2 C28 125.2(2) . . ?
C27 N2 C29 118.4(2) . . ?
C28 N2 C29 116.4(2) . . ?
C33 N3 C32 125.8(2) . . ?
C33 N3 C31 117.3(2) . . ?
C32 N3 C31 116.6(2) . . ?
C33 N4 C34 128.1(2) . . ?
C33 N4 Zr1 71.11(13) . . ?
C34 N4 Zr1 160.41(17) . . ?
C2 B3 C1 60.39(16) . . ?
C2 B3 B7 59.40(17) . . ?
C1 B3 B7 106.6(2) . . ?
C2 B3 B8 107.2(2) . . ?
C1 B3 B8 105.4(2) . . ?
B7 B3 B8 60.00(18) . . ?
C2 B3 B4 108.0(2) . . ?
C1 B3 B4 58.80(17) . . ?
B7 B3 B4 107.5(2) . . ?
B8 B3 B4 59.17(19) . . ?
C1 B4 B8 105.8(2) . . ?
C1 B4 B5 58.58(18) . . ?
B8 B4 B5 107.9(3) . . ?
C1 B4 B9 105.5(2) . . ?
B8 B4 B9 60.5(2) . . ?
B5 B4 B9 59.7(2) . . ?
C1 B4 B3 58.27(17) . . ?
B8 B4 B3 60.24(19) . . ?
B5 B4 B3 106.5(2) . . ?
B9 B4 B3 107.8(3) . . ?
C1 B5 B10 106.1(3) . . ?
C1 B5 B9 106.4(2) . . ?
B10 B5 B9 60.3(2) . . ?
C1 B5 B6 58.57(17) . . ?
B10 B5 B6 60.2(2) . . ?
B9 B5 B6 108.2(3) . . ?
C1 B5 B4 59.18(18) . . ?
B10 B5 B4 108.4(3) . . ?
B9 B5 B4 60.4(2) . . ?
B6 B5 B4 107.5(2) . . ?
C1 B6 C2 60.30(16) . . ?
C1 B6 B11 107.2(2) . . ?
C2 B6 B11 59.59(18) . . ?
C1 B6 B10 105.7(2) . . ?
C2 B6 B10 107.1(3) . . ?
B11 B6 B10 60.0(2) . . ?
C1 B6 B5 58.88(19) . . ?
C2 B6 B5 107.8(2) . . ?
B11 B6 B5 108.0(2) . . ?
B10 B6 B5 59.4(2) . . ?
C2 B7 B11 59.58(18) . . ?
C2 B7 B3 58.91(17) . . ?
B11 B7 B3 107.7(2) . . ?
C2 B7 B12 107.8(2) . . ?
B11 B7 B12 60.72(19) . . ?
B3 B7 B12 108.7(2) . . ?
C2 B7 B8 107.4(2) . . ?
B11 B7 B8 108.7(2) . . ?
B3 B7 B8 60.73(18) . . ?
B12 B7 B8 60.19(19) . . ?
B4 B8 B7 108.0(2) . . ?
B4 B8 B12 108.0(3) . . ?
B7 B8 B12 59.79(19) . . ?
B4 B8 B3 60.59(18) . . ?
B7 B8 B3 59.26(17) . . ?
B12 B8 B3 107.2(2) . . ?
B4 B8 B9 60.2(2) . . ?
B7 B8 B9 107.3(2) . . ?
B12 B8 B9 59.5(2) . . ?
B3 B8 B9 107.9(2) . . ?
B12 B9 B10 60.4(2) . . ?
B12 B9 B5 107.9(3) . . ?
B10 B9 B5 59.4(2) . . ?
B12 B9 B4 107.6(2) . . ?
B10 B9 B4 107.3(2) . . ?
B5 B9 B4 59.9(2) . . ?
B12 B9 B8 59.9(2) . . ?
B10 B9 B8 107.6(3) . . ?
B5 B9 B8 107.1(2) . . ?
B4 B9 B8 59.3(2) . . ?
B5 B10 B11 108.4(2) . . ?
B5 B10 B6 60.4(2) . . ?
B11 B10 B6 59.6(2) . . ?
B5 B10 B9 60.3(2) . . ?
B11 B10 B9 108.5(3) . . ?
B6 B10 B9 108.4(3) . . ?
B5 B10 B12 108.0(3) . . ?
B11 B10 B12 60.4(2) . . ?
B6 B10 B12 107.7(2) . . ?
B9 B10 B12 59.7(2) . . ?
C2 B11 B6 59.23(18) . . ?
C2 B11 B7 59.10(17) . . ?
B6 B11 B7 107.3(2) . . ?
C2 B11 B10 107.0(3) . . ?
B6 B11 B10 60.4(2) . . ?
B7 B11 B10 108.0(3) . . ?
C2 B11 B12 106.8(2) . . ?
B6 B11 B12 108.2(3) . . ?
B7 B11 B12 59.92(19) . . ?
B10 B11 B12 60.3(2) . . ?
B9 B12 B7 108.3(2) . . ?
B9 B12 B8 60.6(2) . . ?
B7 B12 B8 60.02(18) . . ?
B9 B12 B10 59.9(2) . . ?
B7 B12 B10 106.8(2) . . ?
B8 B12 B10 107.7(3) . . ?
B9 B12 B11 107.8(3) . . ?
B7 B12 B11 59.36(19) . . ?
B8 B12 B11 107.5(2) . . ?
B10 B12 B11 59.4(2) . . ?
C11 C1 B6 118.9(2) . . ?
C11 C1 B5 122.8(2) . . ?
B6 C1 B5 62.6(2) . . ?
C11 C1 B3 116.8(2) . . ?
B6 C1 B3 110.9(2) . . ?
B5 C1 B3 113.2(2) . . ?
C11 C1 B4 121.3(2) . . ?
B6 C1 B4 113.2(2) . . ?
B5 C1 B4 62.2(2) . . ?
B3 C1 B4 62.93(18) . . ?
C11 C1 C2 117.2(2) . . ?
B6 C1 C2 60.34(17) . . ?
B5 C1 C2 110.8(2) . . ?
B3 C1 C2 59.79(16) . . ?
B4 C1 C2 110.8(2) . . ?
B3 C2 B7 61.70(17) . . ?
B3 C2 C1 59.81(16) . . ?
B7 C2 C1 108.0(2) . . ?
B3 C2 B6 110.1(2) . . ?
B7 C2 B6 110.6(2) . . ?
C1 C2 B6 59.36(18) . . ?
B3 C2 B11 111.3(2) . . ?
B7 C2 B11 61.32(19) . . ?
C1 C2 B11 107.7(2) . . ?
B6 C2 B11 61.2(2) . . ?
B3 C2 Zr1 117.64(16) . . ?
B7 C2 Zr1 125.38(17) . . ?
C1 C2 Zr1 116.92(15) . . ?
B6 C2 Zr1 118.14(17) . . ?
B11 C2 Zr1 125.26(17) . . ?
C12 C11 C14 107.5(3) . . ?
C12 C11 C13 107.7(3) . . ?
C14 C11 C13 108.2(3) . . ?
C12 C11 C1 111.0(3) . . ?
C14 C11 C1 110.9(2) . . ?
C13 C11 C1 111.4(2) . . ?
C18 C14 C15 106.4(2) . . ?
C18 C14 C11 127.1(3) . . ?
C15 C14 C11 126.3(3) . . ?
C18 C14 Zr1 73.04(15) . . ?
C15 C14 Zr1 73.05(14) . . ?
C11 C14 Zr1 123.33(17) . . ?
C16 C15 C14 109.0(3) . . ?
C16 C15 Zr1 72.93(16) . . ?
C14 C15 Zr1 74.59(14) . . ?
C17 C16 C15 108.1(3) . . ?
C17 C16 Zr1 73.91(16) . . ?
C15 C16 Zr1 74.74(16) . . ?
C16 C17 C18 107.6(3) . . ?
C16 C17 Zr1 73.68(16) . . ?
C18 C17 Zr1 74.45(15) . . ?
C14 C18 C17 108.8(3) . . ?
C14 C18 Zr1 74.66(15) . . ?
C17 C18 Zr1 72.96(15) . . ?
C24 C19 C20 121.3(3) . . ?
C24 C19 N1 119.5(2) . . ?
C20 C19 N1 119.0(2) . . ?
C19 C20 C21 117.7(3) . . ?
C19 C20 C25 121.8(3) . . ?
C21 C20 C25 120.5(3) . . ?
C22 C21 C20 121.7(3) . . ?
C21 C22 C23 120.0(3) . . ?
C22 C23 C24 121.1(3) . . ?
C19 C24 C23 118.0(3) . . ?
C19 C24 C26 120.8(3) . . ?
C23 C24 C26 121.3(3) . . ?
N1 C27 N2 130.5(3) . . ?
N1 C27 Zr1 72.85(14) . . ?
N2 C27 Zr1 156.5(2) . . ?
N2 C29 C30 114.6(3) . . ?
C31 C30 C29 116.0(3) . . ?
N3 C31 C30 115.1(3) . . ?
N4 C33 N3 132.2(2) . . ?
N4 C33 Zr1 74.53(14) . . ?
N3 C33 Zr1 153.3(2) . . ?
C39 C34 C35 120.9(2) . . ?
C39 C34 N4 120.0(2) . . ?
C35 C34 N4 119.1(2) . . ?
C36 C35 C34 118.1(3) . . ?
C36 C35 C40 120.1(3) . . ?
C34 C35 C40 121.8(2) . . ?
C37 C36 C35 122.0(3) . . ?
C36 C37 C38 119.6(3) . . ?
C37 C38 C39 121.5(3) . . ?
C34 C39 C38 117.9(3) . . ?
C34 C39 C41 120.8(3) . . ?
C38 C39 C41 121.2(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr1 C33 2.186(2) . ?
Zr1 C27 2.194(3) . ?
Zr1 N1 2.197(2) . ?
Zr1 N4 2.226(2) . ?
Zr1 C2 2.425(3) . ?
Zr1 C16 2.497(3) . ?
Zr1 C17 2.500(3) . ?
Zr1 C18 2.519(3) . ?
Zr1 C15 2.520(3) . ?
Zr1 C14 2.540(2) . ?
N1 C27 1.306(3) . ?
N1 C19 1.436(3) . ?
N2 C27 1.336(3) . ?
N2 C28 1.454(4) . ?
N2 C29 1.472(4) . ?
N3 C33 1.329(3) . ?
N3 C32 1.464(4) . ?
N3 C31 1.466(4) . ?
N4 C33 1.304(3) . ?
N4 C34 1.439(3) . ?
B3 C2 1.709(4) . ?
B3 C1 1.710(4) . ?
B3 B7 1.757(4) . ?
B3 B8 1.784(4) . ?
B3 B4 1.790(4) . ?
B4 C1 1.719(4) . ?
B4 B8 1.764(5) . ?
B4 B5 1.772(5) . ?
B4 B9 1.782(5) . ?
B5 C1 1.709(4) . ?
B5 B10 1.753(6) . ?
B5 B9 1.769(5) . ?
B5 B6 1.771(5) . ?
B6 C1 1.703(4) . ?
B6 C2 1.720(4) . ?
B6 B11 1.754(6) . ?
B6 B10 1.767(5) . ?
B7 C2 1.718(4) . ?
B7 B11 1.756(5) . ?
B7 B12 1.766(5) . ?
B7 B8 1.771(5) . ?
B8 B12 1.774(5) . ?
B8 B9 1.785(5) . ?
B9 B12 1.765(6) . ?
B9 B10 1.768(6) . ?
B10 B11 1.762(6) . ?
B10 B12 1.778(6) . ?
B11 C2 1.726(4) . ?
B11 B12 1.780(5) . ?
C1 C11 1.564(4) . ?
C1 C2 1.720(4) . ?
C11 C12 1.529(5) . ?
C11 C14 1.531(4) . ?
C11 C13 1.549(5) . ?
C14 C18 1.407(4) . ?
C14 C15 1.410(4) . ?
C15 C16 1.397(4) . ?
C16 C17 1.395(5) . ?
C17 C18 1.408(4) . ?
C19 C24 1.390(4) . ?
C19 C20 1.391(4) . ?
C20 C21 1.399(4) . ?
C20 C25 1.499(5) . ?
C21 C22 1.357(5) . ?
C22 C23 1.360(5) . ?
C23 C24 1.402(4) . ?
C24 C26 1.501(5) . ?
C29 C30 1.537(4) . ?
C30 C31 1.515(5) . ?
C34 C39 1.391(4) . ?
C34 C35 1.399(4) . ?
C35 C36 1.385(4) . ?
C35 C40 1.511(4) . ?
C36 C37 1.359(5) . ?
C37 C38 1.363(5) . ?
C38 C39 1.401(4) . ?
C39 C41 1.496(5) . ?
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 0.000 0.500 0.000 180.8 40.7
2 0.500 1.000 0.500 180.8 37.8
