#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:25:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179789 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/85/7008556.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_7008556
loop_
_publ_author_name
'Hawkeswood, Sarah'
'Stephan, Douglas W.'
_publ_section_title
;
 Syntheses and reactions of the bis-boryloxide O(Bpin)2(pin = O2C2Me4).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2182
_journal_page_last               2187
_journal_paper_doi               10.1039/b504246a
_journal_year                    2005
_chemical_formula_sum            'C22 H34 B2 O6 Zr'
_chemical_formula_weight         507.33
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 100.694(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.276(11)
_cell_length_b                   13.162(8)
_cell_length_c                   19.540(11)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     5124(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1357
_diffrn_reflns_av_sigmaI/netI    0.1290
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10474
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.145098
_exptl_absorpt_correction_T_min  0.063515
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3687
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1848
_refine_ls_R_factor_gt           0.0942
_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)+(0.1155P)²+4.1864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2934
_reflns_number_gt                1802
_reflns_number_total             3687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b504246a.txt
_cod_data_source_block           Cp2Zr(OBpin)2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008556
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.24290(5) 0.03948(8) 0.24370(6) 0.0539(5) Uani 1 1 d . . .
O1 O 0.1799(4) 0.1364(6) 0.2801(5) 0.076(3) Uani 1 1 d . . .
O2 O 0.1167(6) 0.2601(8) 0.3221(6) 0.111(4) Uani 1 1 d . . .
O3 O 0.1268(6) 0.1148(7) 0.3789(6) 0.110(4) Uani 1 1 d . . .
O4 O 0.2865(5) 0.1413(7) 0.1896(6) 0.095(3) Uani 1 1 d . . .
O5 O 0.3745(5) 0.1104(7) 0.1286(7) 0.113(4) Uani 1 1 d . . .
O6 O 0.3308(7) 0.2639(8) 0.1249(7) 0.131(5) Uani 1 1 d . . .
B1 B 0.1440(7) 0.1697(11) 0.3234(9) 0.060(4) Uani 1 1 d . . .
B2 B 0.3304(7) 0.1706(11) 0.1544(9) 0.061(4) Uani 1 1 d . . .
C1 C 0.1317(8) -0.0379(17) 0.1898(10) 0.105(6) Uani 1 1 d . . .
H1A H 0.0892 -0.0287 0.2061 0.126 Uiso 1 1 calc R . .
C2 C 0.1519(10) 0.0146(14) 0.1375(10) 0.107(6) Uani 1 1 d . . .
H2A H 0.1266 0.0686 0.1097 0.128 Uiso 1 1 calc R . .
C3 C 0.2089(10) -0.0330(16) 0.1235(9) 0.112(6) Uani 1 1 d . . .
H3A H 0.2307 -0.0188 0.0837 0.135 Uiso 1 1 calc R . .
C4 C 0.2220(9) -0.1143(12) 0.1675(11) 0.094(5) Uani 1 1 d . . .
H4A H 0.2555 -0.1669 0.1643 0.112 Uiso 1 1 calc R . .
C5 C 0.1764(12) -0.1206(13) 0.2062(11) 0.110(7) Uani 1 1 d . . .
H5A H 0.1704 -0.1778 0.2365 0.132 Uiso 1 1 calc R . .
C6 C 0.2816(11) -0.045(4) 0.3603(14) 0.181(17) Uani 1 1 d . . .
H6A H 0.2540 -0.0792 0.3894 0.217 Uiso 1 1 calc R . .
C7 C 0.315(2) -0.0862(16) 0.3154(19) 0.18(2) Uani 1 1 d . . .
H7A H 0.3162 -0.1590 0.3051 0.220 Uiso 1 1 calc R . .
C8 C 0.3586(18) -0.018(5) 0.2978(16) 0.24(3) Uani 1 1 d . . .
H8A H 0.3950 -0.0327 0.2727 0.284 Uiso 1 1 calc R . .
C9 C 0.3513(16) 0.064(3) 0.330(3) 0.23(2) Uani 1 1 d . . .
H9A H 0.3807 0.1234 0.3326 0.273 Uiso 1 1 calc R . .
C10 C 0.3037(19) 0.049(2) 0.3661(14) 0.156(13) Uani 1 1 d . . .
H10A H 0.2927 0.0977 0.4003 0.187 Uiso 1 1 calc R . .
C11 C 0.4105(8) 0.1687(12) 0.0868(8) 0.100(5) Uiso 1 1 d D . .
C12 C 0.3890(10) 0.2797(12) 0.0938(10) 0.126(7) Uiso 1 1 d D . .
C13 C 0.3765(17) 0.135(3) 0.0127(11) 0.108(11) Uiso 0.50 1 d PD . .
C13A C 0.440(2) 0.119(3) 0.0279(17) 0.141(14) Uiso 0.50 1 d PD . .
C14 C 0.4847(9) 0.143(2) 0.0898(18) 0.094(9) Uiso 0.50 1 d PD . .
C14A C 0.4756(17) 0.186(4) 0.141(2) 0.165(18) Uiso 0.50 1 d PD . .
C15A C 0.443(2) 0.318(4) 0.154(2) 0.151(19) Uiso 0.50 1 d PD . .
C15 C 0.4389(18) 0.362(3) 0.127(2) 0.120(14) Uiso 0.50 1 d PD . .
C16 C 0.3731(17) 0.363(2) 0.0377(15) 0.101(10) Uiso 0.50 1 d PD . .
C16A C 0.347(3) 0.287(5) 0.0193(16) 0.20(2) Uiso 0.50 1 d PD . .
C17 C 0.0639(15) 0.254(2) 0.3671(14) 0.079(9) Uiso 0.50 1 d PD . .
C17A C 0.0898(10) 0.2836(13) 0.3853(11) 0.048(6) Uiso 0.50 1 d PD . .
C18 C 0.1031(15) 0.188(2) 0.4265(14) 0.072(8) Uiso 0.50 1 d PD . .
C18A C 0.0728(14) 0.1738(15) 0.4043(14) 0.058(7) Uiso 0.50 1 d PD . .
C19A C -0.0074(18) 0.199(3) 0.341(2) 0.112(12) Uiso 0.50 1 d PD . .
C19 C 0.1376(14) 0.350(2) 0.4371(15) 0.086(9) Uiso 0.50 1 d PD . .
C20 C 0.0259(12) 0.346(2) 0.3568(16) 0.085(9) Uiso 0.50 1 d PD . .
C20A C 0.0548(16) 0.369(2) 0.3847(17) 0.087(9) Uiso 0.50 1 d PD . .
C21A C 0.0048(17) 0.133(3) 0.368(2) 0.114(12) Uiso 0.50 1 d PD . .
C21 C 0.161(3) 0.274(4) 0.474(3) 0.173(19) Uiso 0.50 1 d PD . .
C22 C 0.0546(16) 0.127(3) 0.4634(17) 0.091(10) Uiso 0.50 1 d PD . .
C22A C 0.0889(18) 0.152(3) 0.4870(17) 0.099(11) Uiso 0.50 1 d PD . .
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'
O O 0.0106 0.0060 '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
O4 Zr1 O1 97.6(3) . . ?
O4 Zr1 C7 118.1(13) . . ?
O1 Zr1 C7 124.8(12) . . ?
O4 Zr1 C10 106.5(12) . . ?
O1 Zr1 C10 82.1(7) . . ?
C7 Zr1 C10 49.5(8) . . ?
O4 Zr1 C4 105.6(6) . . ?
O1 Zr1 C4 132.1(5) . . ?
C7 Zr1 C4 79.2(7) . . ?
C10 Zr1 C4 127.9(7) . . ?
O4 Zr1 C8 87.4(14) . . ?
O1 Zr1 C8 130.1(10) . . ?
C7 Zr1 C8 31.3(10) . . ?
C10 Zr1 C8 49.4(9) . . ?
C4 Zr1 C8 92.8(14) . . ?
O4 Zr1 C3 80.4(5) . . ?
O1 Zr1 C3 119.1(6) . . ?
C7 Zr1 C3 107.9(9) . . ?
C10 Zr1 C3 157.2(7) . . ?
C4 Zr1 C3 31.7(5) . . ?
C8 Zr1 C3 110.7(11) . . ?
O4 Zr1 C1 119.8(6) . . ?
O1 Zr1 C1 80.1(5) . . ?
C7 Zr1 C1 111.0(10) . . ?
C10 Zr1 C1 132.0(13) . . ?
C4 Zr1 C1 52.0(6) . . ?
C8 Zr1 C1 138.6(17) . . ?
C3 Zr1 C1 52.2(6) . . ?
O4 Zr1 C6 132.3(8) . . ?
O1 Zr1 C6 94.0(12) . . ?
C7 Zr1 C6 30.8(9) . . ?
C10 Zr1 C6 30.3(8) . . ?
C4 Zr1 C6 99.9(14) . . ?
C8 Zr1 C6 51.4(10) . . ?
C3 Zr1 C6 131.6(14) . . ?
C1 Zr1 C6 107.7(9) . . ?
O4 Zr1 C9 81.5(8) . . ?
O1 Zr1 C9 102.3(14) . . ?
C7 Zr1 C9 49.8(10) . . ?
C10 Zr1 C9 30.4(10) . . ?
C4 Zr1 C9 121.9(13) . . ?
C8 Zr1 C9 29.1(11) . . ?
C3 Zr1 C9 136.4(15) . . ?
C1 Zr1 C9 158.4(8) . . ?
C6 Zr1 C9 50.9(9) . . ?
O4 Zr1 C2 88.9(6) . . ?
O1 Zr1 C2 87.6(6) . . ?
C7 Zr1 C2 130.2(6) . . ?
C10 Zr1 C2 162.4(13) . . ?
C4 Zr1 C2 52.4(6) . . ?
C8 Zr1 C2 142.3(11) . . ?
C3 Zr1 C2 31.9(6) . . ?
C1 Zr1 C2 31.2(5) . . ?
C6 Zr1 C2 137.8(11) . . ?
C9 Zr1 C2 166.9(13) . . ?
O4 Zr1 C5 131.6(6) . . ?
O1 Zr1 C5 106.8(7) . . ?
C7 Zr1 C5 80.6(8) . . ?
C10 Zr1 C5 117.6(11) . . ?
C4 Zr1 C5 29.9(5) . . ?
C8 Zr1 C5 106.1(16) . . ?
C3 Zr1 C5 51.3(6) . . ?
C1 Zr1 C5 32.5(5) . . ?
C6 Zr1 C5 87.5(12) . . ?
C9 Zr1 C5 130.4(9) . . ?
C2 Zr1 C5 52.2(6) . . ?
B1 O1 Zr1 156.0(9) . . ?
B1 O2 C17A 113.2(12) . . ?
B1 O2 C17 106.6(14) . . ?
C17A O2 C17 26.8(12) . . ?
B1 O3 C18 107.7(13) . . ?
B1 O3 C18A 106.9(12) . . ?
C18 O3 C18A 27.4(11) . . ?
B2 O4 Zr1 154.2(9) . . ?
B2 O5 C11 110.0(11) . . ?
B2 O6 C12 112.4(11) . . ?
O1 B1 O2 125.7(14) . . ?
O1 B1 O3 125.7(13) . . ?
O2 B1 O3 108.6(13) . . ?
O4 B2 O6 124.1(13) . . ?
O4 B2 O5 126.4(12) . . ?
O6 B2 O5 108.3(11) . . ?
C2 C1 C5 107.0(17) . . ?
C2 C1 Zr1 74.8(9) . . ?
C5 C1 Zr1 74.4(9) . . ?
C1 C2 C3 107.3(17) . . ?
C1 C2 Zr1 74.0(9) . . ?
C3 C2 Zr1 73.2(10) . . ?
C4 C3 C2 107.5(18) . . ?
C4 C3 Zr1 73.8(10) . . ?
C2 C3 Zr1 74.8(11) . . ?
C5 C4 C3 109.9(18) . . ?
C5 C4 Zr1 76.5(10) . . ?
C3 C4 Zr1 74.5(10) . . ?
C4 C5 C1 108.3(17) . . ?
C4 C5 Zr1 73.6(10) . . ?
C1 C5 Zr1 73.1(8) . . ?
C10 C6 C7 104(2) . . ?
C10 C6 Zr1 73.1(14) . . ?
C7 C6 Zr1 72.3(12) . . ?
C6 C7 C8 109(3) . . ?
C6 C7 Zr1 76.8(14) . . ?
C8 C7 Zr1 75.8(14) . . ?
C9 C8 C7 108(3) . . ?
C9 C8 Zr1 76.5(16) . . ?
C7 C8 Zr1 73.0(15) . . ?
C8 C9 C10 108(3) . . ?
C8 C9 Zr1 74.4(19) . . ?
C10 C9 Zr1 72.9(12) . . ?
C6 C10 C9 111(3) . . ?
C6 C10 Zr1 76.6(12) . . ?
C9 C10 Zr1 76.7(17) . . ?
O5 C11 C14 117.6(17) . . ?
O5 C11 C12 106.1(13) . . ?
C14 C11 C12 120.0(18) . . ?
O5 C11 C13A 121(2) . . ?
C14 C11 C13A 54.4(19) . . ?
C12 C11 C13A 129(2) . . ?
O5 C11 C14A 99(2) . . ?
C14 C11 C14A 46(2) . . ?
C12 C11 C14A 91(2) . . ?
C13A C11 C14A 100(3) . . ?
O5 C11 C13 101.3(18) . . ?
C14 C11 C13 104(2) . . ?
C12 C11 C13 105.8(18) . . ?
C13A C11 C13 49.2(18) . . ?
C14A C11 C13 149(3) . . ?
O6 C12 C11 99.7(13) . . ?
O6 C12 C16 109.0(18) . . ?
C11 C12 C16 129(2) . . ?
O6 C12 C15 117(2) . . ?
C11 C12 C15 122(2) . . ?
C16 C12 C15 81(2) . . ?
O6 C12 C15A 104(3) . . ?
C11 C12 C15A 102(2) . . ?
C16 C12 C15A 110(3) . . ?
C15 C12 C15A 29(2) . . ?
O6 C12 C16A 93(3) . . ?
C11 C12 C16A 95(3) . . ?
C16 C12 C16A 44(2) . . ?
C15 C12 C16A 124(3) . . ?
C15A C12 C16A 153(4) . . ?
C13A C13 C11 65.0(10) . . ?
C13 C13A C14 128.4(14) . . ?
C13 C13A C11 65.8(11) . . ?
C14 C13A C11 62.6(11) . . ?
C14A C14 C13A 130.7(16) . . ?
C14A C14 C11 67.8(12) . . ?
C13A C14 C11 63.0(11) . . ?
C14 C14A C11 66.5(12) . . ?
C14 C14A C15A 132(4) . . ?
C11 C14A C15A 88(2) . . ?
C15 C15A C12 75.0(16) . . ?
C15 C15A C14A 126(7) . . ?
C12 C15A C14A 79(2) . . ?
C15A C15 C12 76.0(16) . . ?
C15A C15 C16 125.4(19) . . ?
C12 C15 C16 49.5(12) . . ?
C16A C16 C12 68.5(14) . . ?
C16A C16 C15 117.6(18) . . ?
C12 C16 C15 49.6(12) . . ?
C16 C16A C12 67.5(13) . . ?
C17A C17 C18A 99(3) . . ?
C17A C17 C20 87(3) . . ?
C18A C17 C20 143(3) . . ?
C17A C17 O2 74(4) . . ?
C18A C17 O2 109(2) . . ?
C20 C17 O2 107(2) . . ?
C17A C17 C18 72(3) . . ?
C18A C17 C18 27.0(13) . . ?
C20 C17 C18 140(3) . . ?
O2 C17 C18 98(2) . . ?
C17A C17 C20A 58(3) . . ?
C18A C17 C20A 133(3) . . ?
C20 C17 C20A 29.9(14) . . ?
O2 C17 C20A 102(2) . . ?
C18 C17 C20A 116(3) . . ?
C17A C17 C19A 164(5) . . ?
C18A C17 C19A 80(3) . . ?
C20 C17 C19A 85(2) . . ?
O2 C17 C19A 122(3) . . ?
C18 C17 C19A 107(3) . . ?
C20A C17 C19A 112(3) . . ?
C17A C17 C21A 147(3) . . ?
C18A C17 C21A 49.7(19) . . ?
C20 C17 C21A 112(2) . . ?
O2 C17 C21A 122(2) . . ?
C18 C17 C21A 77(2) . . ?
C20A C17 C21A 132(3) . . ?
C19A C17 C21A 30.8(16) . . ?
C17 C17A C20A 96(3) . . ?
C17 C17A O2 79(4) . . ?
C20A C17A O2 117(2) . . ?
C17 C17A C18 82(2) . . ?
C20A C17A C18 139(3) . . ?
O2 C17A C18 102.7(17) . . ?
C17 C17A C19 168(5) . . ?
C20A C17A C19 78(2) . . ?
O2 C17A C19 112.7(19) . . ?
C18 C17A C19 95(2) . . ?
C17 C17A C18A 55(2) . . ?
C20A C17A C18A 130(2) . . ?
O2 C17A C18A 98.1(15) . . ?
C18 C17A C18A 26.9(12) . . ?
C19 C17A C18A 121(2) . . ?
C17 C17A C20 67(3) . . ?
C20A C17A C20 30.3(15) . . ?
O2 C17A C20 103.0(17) . . ?
C18 C17A C20 134(2) . . ?
C19 C17A C20 109(2) . . ?
C18A C17A C20 112(2) . . ?
C18A C18 C22A 98(4) . . ?
C18A C18 O3 78(4) . . ?
C22A C18 O3 118(2) . . ?
C18A C18 C17A 81(2) . . ?
C22A C18 C17A 136(3) . . ?
O3 C18 C17A 104.9(19) . . ?
C18A C18 C17 55(2) . . ?
C22A C18 C17 134(3) . . ?
O3 C18 C17 94(2) . . ?
C17A C18 C17 26.3(12) . . ?
C18A C18 C22 66(3) . . ?
C22A C18 C22 32.4(17) . . ?
O3 C18 C22 105(2) . . ?
C17A C18 C22 129(2) . . ?
C17 C18 C22 111(3) . . ?
C18A C18 C21 156(4) . . ?
C22A C18 C21 90(3) . . ?
O3 C18 C21 119(3) . . ?
C17A C18 C21 77(2) . . ?
C17 C18 C21 103(3) . . ?
C22 C18 C21 121(3) . . ?
C18 C18A C17 98(3) . . ?
C18 C18A C22 87(4) . . ?
C17 C18A C22 143(3) . . ?
C18 C18A O3 75(4) . . ?
C17 C18A O3 106(2) . . ?
C22 C18A O3 111(2) . . ?
C18 C18A C21A 170(4) . . ?
C17 C18A C21A 91(3) . . ?
C22 C18A C21A 83(2) . . ?
O3 C18A C21A 108(2) . . ?
C18 C18A C17A 72(3) . . ?
C17 C18A C17A 26.2(14) . . ?
C22 C18A C17A 135(2) . . ?
O3 C18A C17A 101.2(16) . . ?
C21A C18A C17A 116(2) . . ?
C18 C18A C22A 56(3) . . ?
C17 C18A C22A 134(3) . . ?
C22 C18A C22A 31.0(16) . . ?
O3 C18A C22A 103(2) . . ?
C21A C18A C22A 114(2) . . ?
C17A C18A C22A 113(2) . . ?
C18 C18A C19A 154(3) . . ?
C17 C18A C19A 58(2) . . ?
C22 C18A C19A 107(2) . . ?
O3 C18A C19A 118(2) . . ?
C21A C18A C19A 33.2(17) . . ?
C17A C18A C19A 83.0(17) . . ?
C22A C18A C19A 133(2) . . ?
C21A C19A C17 96(4) . . ?
C21A C19A C18A 54(3) . . ?
C17 C19A C18A 42.1(14) . . ?
C21 C19 C17A 93(3) . . ?
C21 C19 C20A 130(3) . . ?
C17A C19 C20A 45.7(14) . . ?
C20A C20 C17 85(3) . . ?
C20A C20 C17A 59(3) . . ?
C17 C20 C17A 26.5(13) . . ?
C20 C20A C17A 91(3) . . ?
C20 C20A C17 65(3) . . ?
C17A C20A C17 26.1(13) . . ?
C20 C20A C19 147(4) . . ?
C17A C20A C19 56.0(15) . . ?
C17 C20A C19 81.8(19) . . ?
C19A C21A C18A 93(4) . . ?
C19A C21A C22 124(4) . . ?
C18A C21A C22 46.2(15) . . ?
C19A C21A C17 53(3) . . ?
C18A C21A C17 39.7(14) . . ?
C22 C21A C17 80.5(17) . . ?
C19 C21 C18 93(3) . . ?
C22A C22 C18A 88(4) . . ?
C22A C22 C18 61(3) . . ?
C18A C22 C18 27.1(13) . . ?
C22A C22 C21A 138(4) . . ?
C18A C22 C21A 51.1(19) . . ?
C18 C22 C21A 78(2) . . ?
C22 C22A C18 87(4) . . ?
C22 C22A C18A 61(3) . . ?
C18 C22A C18A 25.8(14) . . ?
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 O4 2.011(9) . ?
Zr1 O1 2.025(8) . ?
Zr1 C7 2.470(19) . ?
Zr1 C10 2.482(19) . ?
Zr1 C4 2.501(14) . ?
Zr1 C8 2.50(2) . ?
Zr1 C3 2.509(18) . ?
Zr1 C1 2.520(14) . ?
Zr1 C6 2.52(2) . ?
Zr1 C9 2.53(2) . ?
Zr1 C2 2.530(14) . ?
Zr1 C5 2.536(15) . ?
O1 B1 1.291(16) . ?
O2 B1 1.311(17) . ?
O2 C17A 1.47(2) . ?
O2 C17 1.51(3) . ?
O3 B1 1.400(17) . ?
O3 C18 1.48(3) . ?
O3 C18A 1.50(3) . ?
O4 B2 1.280(15) . ?
O5 B2 1.360(16) . ?
O5 C11 1.418(18) . ?
O6 B2 1.357(16) . ?
O6 C12 1.44(2) . ?
C1 C2 1.36(2) . ?
C1 C5 1.41(2) . ?
C2 C3 1.39(2) . ?
C3 C4 1.37(2) . ?
C4 C5 1.30(2) . ?
C6 C10 1.31(4) . ?
C6 C7 1.33(4) . ?
C7 C8 1.34(5) . ?
C8 C9 1.26(5) . ?
C9 C10 1.32(4) . ?
C11 C14 1.533(10) . ?
C11 C12 1.538(10) . ?
C11 C13A 1.539(10) . ?
C11 C14A 1.548(10) . ?
C11 C13 1.549(10) . ?
C12 C16 1.538(10) . ?
C12 C15 1.540(10) . ?
C12 C15A 1.546(10) . ?
C12 C16A 1.549(10) . ?
C13 C13A 1.29(4) . ?
C13A C14 1.40(5) . ?
C14 C14A 1.20(5) . ?
C14A C15A 1.89(7) . ?
C15A C15 0.77(6) . ?
C15 C16 2.00(5) . ?
C16 C16A 1.16(6) . ?
C17 C17A 0.69(3) . ?
C17 C18A 1.28(3) . ?
C17 C20 1.43(4) . ?
C17 C18 1.546(10) . ?
C17 C20A 1.56(4) . ?
C17 C19A 1.61(4) . ?
C17 C21A 2.00(5) . ?
C17A C20A 1.33(4) . ?
C17A C18 1.49(3) . ?
C17A C19 1.537(10) . ?
C17A C18A 1.546(10) . ?
C17A C20 1.549(10) . ?
C18 C18A 0.71(3) . ?
C18 C22A 1.35(4) . ?
C18 C22 1.55(4) . ?
C18 C21 1.77(5) . ?
C18A C22 1.42(4) . ?
C18A C21A 1.53(4) . ?
C18A C22A 1.61(4) . ?
C18A C19A 1.88(4) . ?
C19A C21A 1.03(4) . ?
C19 C21 1.26(5) . ?
C19 C20A 1.81(4) . ?
C20 C20A 0.78(3) . ?
C21A C22 1.95(5) . ?
C22 C22A 0.83(4) . ?
