#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:20:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180133 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/31/7103139.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_7103139
loop_
_publ_author_name
'Mlondo, Sibusiso N'
'O'Brien, Paul'
'Thomas, P John'
'Helliwell, Madeleine'
'Raftery, James'
'Procter, David J'
_publ_section_title
;
 Methanolysis of tetraphenylborate (BPh4(-)) as a reaction unit in
 halotris(2,4-pentadianato) complexes of Zr(IV) and Hf(IV).
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2456
_journal_page_last               2458
_journal_paper_doi               10.1039/b800791h
_journal_year                    2008
_chemical_formula_sum            'C44 H51 B2 O8 Zr'
_chemical_formula_weight         820.69
_chemical_name_systematic
;
?
;
_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                90.000(5)
_cell_angle_beta                 115.439(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   35.793(5)
_cell_length_b                   12.420(5)
_cell_length_c                   20.562(5)
_cell_measurement_reflns_used    1530
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.21
_cell_volume                     8255(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1178
_diffrn_reflns_av_sigmaI/netI    0.1495
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24979
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         5921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0609
_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)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                3352
_reflns_number_total             5921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800791h.txt
_cod_data_source_block           s2621m
_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_sg_symbol_H-M      C2/c
_cod_database_code               7103139
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 0.86288(2) 0.12534(5) 0.21886(3) 0.02369(18) Uani 1 1 d . . .
O1 O 0.87453(13) 0.0130(3) 0.1509(2) 0.0291(11) Uani 1 1 d . . .
O2 O 0.92322(12) 0.0607(3) 0.2866(2) 0.0279(11) Uani 1 1 d . . .
O3 O 0.80208(12) 0.0794(3) 0.1449(2) 0.0272(11) Uani 1 1 d . . .
O4 O 0.85040(13) -0.0131(3) 0.2689(2) 0.0288(11) Uani 1 1 d . . .
O5 O 0.87724(12) 0.1814(3) 0.33001(19) 0.0241(11) Uani 1 1 d . . .
O6 O 0.82476(12) 0.2489(3) 0.2364(2) 0.0225(10) Uani 1 1 d . . .
O7 O 0.90632(12) 0.2505(3) 0.2196(2) 0.0272(11) Uani 1 1 d . . .
O8 O 0.84923(12) 0.2256(3) 0.12175(19) 0.0270(11) Uani 1 1 d . . .
B1 B 0.8409(2) 0.2525(6) 0.3179(4) 0.028(2) Uani 1 1 d . . .
B2 B 0.8881(2) 0.2970(7) 0.1444(4) 0.032(2) Uani 1 1 d . . .
C1 C 0.89563(19) -0.1188(5) 0.0907(3) 0.0396(17) Uani 1 1 d . . .
H1A H 0.8668 -0.1345 0.0636 0.059 Uiso 1 1 calc R . .
H1B H 0.9110 -0.1849 0.1035 0.059 Uiso 1 1 calc R . .
H1C H 0.9051 -0.0756 0.0621 0.059 Uiso 1 1 calc R . .
C2 C 0.9019(2) -0.0585(5) 0.1579(4) 0.0328(18) Uani 1 1 d . . .
C3 C 0.9354(2) -0.0791(6) 0.2221(4) 0.047(2) Uani 1 1 d . . .
H3 H 0.9522 -0.1374 0.2243 0.056 Uiso 1 1 calc R . .
C4 C 0.9455(2) -0.0184(6) 0.2837(4) 0.0362(19) Uani 1 1 d . . .
C5 C 0.9837(2) -0.0380(6) 0.3509(4) 0.062(3) Uani 1 1 d . . .
H5A H 1.0024 0.0212 0.3592 0.092 Uiso 1 1 calc R . .
H5B H 0.9966 -0.1033 0.3460 0.092 Uiso 1 1 calc R . .
H5C H 0.9766 -0.0447 0.3907 0.092 Uiso 1 1 calc R . .
C6 C 0.74466(19) -0.0173(5) 0.0589(3) 0.0336(17) Uani 1 1 d . . .
H6A H 0.7246 0.0358 0.0565 0.050 Uiso 1 1 calc R . .
H6B H 0.7326 -0.0877 0.0533 0.050 Uiso 1 1 calc R . .
H6C H 0.7531 -0.0047 0.0212 0.050 Uiso 1 1 calc R . .
C7 C 0.78195(19) -0.0100(5) 0.1313(3) 0.0253(16) Uani 1 1 d . . .
C8 C 0.79286(19) -0.0975(5) 0.1786(3) 0.0296(17) Uani 1 1 d . . .
H8 H 0.7782 -0.1616 0.1637 0.035 Uiso 1 1 calc R . .
C9 C 0.8249(2) -0.0909(5) 0.2469(3) 0.0282(17) Uani 1 1 d . . .
C10 C 0.8314(2) -0.1772(5) 0.3020(3) 0.046(2) Uani 1 1 d . . .
H10A H 0.8600 -0.1978 0.3239 0.069 Uiso 1 1 calc R . .
H10B H 0.8147 -0.2386 0.2790 0.069 Uiso 1 1 calc R . .
H10C H 0.8237 -0.1502 0.3383 0.069 Uiso 1 1 calc R . .
C11 C 0.80711(19) 0.1984(5) 0.3415(3) 0.0232(16) Uani 1 1 d . . .
C12 C 0.77469(18) 0.1355(5) 0.2962(3) 0.0265(15) Uani 1 1 d . . .
H12 H 0.7717 0.1234 0.2496 0.032 Uiso 1 1 calc R . .
C13 C 0.7462(2) 0.0893(5) 0.3170(3) 0.0314(17) Uani 1 1 d . . .
H13 H 0.7242 0.0497 0.2841 0.038 Uiso 1 1 calc R . .
C14 C 0.7508(2) 0.1025(5) 0.3874(3) 0.0352(18) Uani 1 1 d . . .
H14 H 0.7325 0.0696 0.4023 0.042 Uiso 1 1 calc R . .
C15 C 0.7832(2) 0.1654(5) 0.4351(3) 0.0327(18) Uani 1 1 d . . .
H15 H 0.7864 0.1765 0.4819 0.039 Uiso 1 1 calc R . .
C16 C 0.8110(2) 0.2119(5) 0.4113(3) 0.0326(18) Uani 1 1 d . . .
H16 H 0.8327 0.2533 0.4434 0.039 Uiso 1 1 calc R . .
C17 C 0.85502(19) 0.3719(5) 0.3527(3) 0.0259(15) Uani 1 1 d . . .
C18 C 0.8264(2) 0.4481(5) 0.3522(3) 0.0281(17) Uani 1 1 d . . .
H18 H 0.7984 0.4303 0.3322 0.034 Uiso 1 1 calc R . .
C19 C 0.8388(2) 0.5512(5) 0.3814(3) 0.0328(18) Uani 1 1 d . . .
H19 H 0.8191 0.6014 0.3792 0.039 Uiso 1 1 calc R . .
C20 C 0.8801(2) 0.5784(5) 0.4131(3) 0.0343(18) Uani 1 1 d . . .
H20 H 0.8882 0.6465 0.4329 0.041 Uiso 1 1 calc R . .
C21 C 0.9095(2) 0.5035(6) 0.4155(3) 0.0389(19) Uani 1 1 d . . .
H21 H 0.9375 0.5205 0.4373 0.047 Uiso 1 1 calc R . .
C22 C 0.8964(2) 0.4034(5) 0.3851(3) 0.0310(17) Uani 1 1 d . . .
H22 H 0.9163 0.3542 0.3862 0.037 Uiso 1 1 calc R . .
C23 C 0.89810(18) 0.1306(5) 0.3983(3) 0.0366(17) Uani 1 1 d . . .
H23A H 0.9027 0.1822 0.4358 0.055 Uiso 1 1 calc R . .
H23B H 0.9242 0.1030 0.4031 0.055 Uiso 1 1 calc R . .
H23C H 0.8815 0.0725 0.4022 0.055 Uiso 1 1 calc R . .
C24 C 0.78974(18) 0.3099(5) 0.1899(3) 0.0306(17) Uani 1 1 d . . .
H24A H 0.7738 0.3305 0.2153 0.046 Uiso 1 1 calc R . .
H24B H 0.7729 0.2671 0.1488 0.046 Uiso 1 1 calc R . .
H24C H 0.7989 0.3733 0.1742 0.046 Uiso 1 1 calc R . .
C25 C 0.87592(18) 0.4233(5) 0.1448(3) 0.0246(16) Uani 1 1 d . . .
C26 C 0.87546(19) 0.4709(5) 0.2056(3) 0.0345(18) Uani 1 1 d . . .
H26 H 0.8828 0.4295 0.2470 0.041 Uiso 1 1 calc R . .
C27 C 0.8646(2) 0.5761(5) 0.2070(4) 0.0387(19) Uani 1 1 d . . .
H27 H 0.8649 0.6045 0.2491 0.046 Uiso 1 1 calc R . .
C28 C 0.8532(2) 0.6411(6) 0.1469(4) 0.0428(19) Uani 1 1 d . . .
H28 H 0.8456 0.7126 0.1476 0.051 Uiso 1 1 calc R . .
C29 C 0.8536(2) 0.5954(5) 0.0857(3) 0.044(2) Uani 1 1 d . . .
H29 H 0.8462 0.6371 0.0444 0.053 Uiso 1 1 calc R . .
C30 C 0.86471(19) 0.4894(5) 0.0847(3) 0.0355(18) Uani 1 1 d . . .
H30 H 0.8647 0.4614 0.0427 0.043 Uiso 1 1 calc R . .
C31 C 0.9142(2) 0.2708(5) 0.1004(3) 0.0291(17) Uani 1 1 d . . .
C32 C 0.9460(2) 0.3361(6) 0.1023(3) 0.0388(19) Uani 1 1 d . . .
H32 H 0.9511 0.3996 0.1287 0.047 Uiso 1 1 calc R . .
C33 C 0.9705(2) 0.3137(6) 0.0679(4) 0.044(2) Uani 1 1 d . . .
H33 H 0.9914 0.3612 0.0716 0.053 Uiso 1 1 calc R . .
C34 C 0.9640(2) 0.2197(6) 0.0274(4) 0.049(2) Uani 1 1 d . . .
H34 H 0.9807 0.2029 0.0044 0.059 Uiso 1 1 calc R . .
C35 C 0.9322(2) 0.1522(6) 0.0224(4) 0.045(2) Uani 1 1 d . . .
H35 H 0.9267 0.0903 -0.0056 0.054 Uiso 1 1 calc R . .
C36 C 0.9084(2) 0.1761(5) 0.0588(3) 0.0389(19) Uani 1 1 d . . .
H36 H 0.8878 0.1280 0.0557 0.047 Uiso 1 1 calc R . .
C37 C 0.94797(19) 0.2755(5) 0.2671(3) 0.042(2) Uani 1 1 d . . .
H37A H 0.9663 0.2401 0.2510 0.063 Uiso 1 1 calc R . .
H37B H 0.9536 0.2513 0.3148 0.063 Uiso 1 1 calc R . .
H37C H 0.9521 0.3519 0.2677 0.063 Uiso 1 1 calc R . .
C38 C 0.81674(19) 0.2357(5) 0.0510(3) 0.0393(19) Uani 1 1 d . . .
H38A H 0.8283 0.2402 0.0168 0.059 Uiso 1 1 calc R . .
H38B H 0.8011 0.2997 0.0482 0.059 Uiso 1 1 calc R . .
H38C H 0.7989 0.1741 0.0404 0.059 Uiso 1 1 calc R . .
C1S C 0.9963(3) 0.6445(7) 0.2126(5) 0.079(3) Uani 1 1 d . . .
C2S C 1.0297(3) 0.6626(9) 0.1973(6) 0.111(4) Uani 1 1 d . . .
H2S H 1.0559 0.6727 0.2345 0.134 Uiso 1 1 calc R . .
C3S C 1.0243(4) 0.6655(12) 0.1285(8) 0.174(7) Uani 1 1 d . . .
H3S H 1.0470 0.6790 0.1190 0.209 Uiso 1 1 calc R . .
C4S C 0.9849(4) 0.6488(8) 0.0696(6) 0.108(4) Uani 1 1 d . . .
H4S H 0.9810 0.6506 0.0219 0.129 Uiso 1 1 calc R . .
C5S C 0.9546(3) 0.6305(8) 0.0879(6) 0.095(3) Uani 1 1 d . . .
H5S H 0.9283 0.6165 0.0519 0.114 Uiso 1 1 calc R . .
C6S C 0.9603(3) 0.6314(8) 0.1581(5) 0.099(4) Uani 1 1 d . . .
H6S H 0.9373 0.6222 0.1674 0.119 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'
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
O3 Zr1 O1 77.58(16) . . ?
O3 Zr1 O4 76.59(15) . . ?
O1 Zr1 O4 85.95(15) . . ?
O3 Zr1 O2 142.49(15) . . ?
O1 Zr1 O2 75.93(16) . . ?
O4 Zr1 O2 75.50(15) . . ?
O3 Zr1 O6 77.68(14) . . ?
O1 Zr1 O6 151.32(15) . . ?
O4 Zr1 O6 102.14(15) . . ?
O2 Zr1 O6 132.66(15) . . ?
O3 Zr1 O7 134.33(15) . . ?
O1 Zr1 O7 97.49(16) . . ?
O4 Zr1 O7 148.98(15) . . ?
O2 Zr1 O7 75.50(15) . . ?
O6 Zr1 O7 89.55(14) . . ?
O3 Zr1 O8 75.28(15) . . ?
O1 Zr1 O8 78.95(15) . . ?
O4 Zr1 O8 150.31(15) . . ?
O2 Zr1 O8 124.10(15) . . ?
O6 Zr1 O8 80.94(14) . . ?
O7 Zr1 O8 59.37(14) . . ?
O3 Zr1 O5 122.08(15) . . ?
O1 Zr1 O5 148.24(15) . . ?
O4 Zr1 O5 76.26(14) . . ?
O2 Zr1 O5 74.26(15) . . ?
O6 Zr1 O5 59.76(14) . . ?
O7 Zr1 O5 85.48(14) . . ?
O8 Zr1 O5 127.69(15) . . ?
C2 O1 Zr1 137.1(4) . . ?
C4 O2 Zr1 136.4(4) . . ?
C7 O3 Zr1 133.8(4) . . ?
C9 O4 Zr1 134.7(4) . . ?
C23 O5 B1 118.3(4) . . ?
C23 O5 Zr1 131.8(3) . . ?
B1 O5 Zr1 102.3(3) . . ?
C24 O6 B1 122.1(5) . . ?
C24 O6 Zr1 134.0(3) . . ?
B1 O6 Zr1 103.6(4) . . ?
C37 O7 B2 119.1(5) . . ?
C37 O7 Zr1 133.6(4) . . ?
B2 O7 Zr1 105.7(4) . . ?
C38 O8 B2 119.5(5) . . ?
C38 O8 Zr1 137.3(4) . . ?
B2 O8 Zr1 103.3(3) . . ?
O5 B1 O6 93.2(5) . . ?
O5 B1 C11 114.1(5) . . ?
O6 B1 C11 109.7(5) . . ?
O5 B1 C17 112.3(5) . . ?
O6 B1 C17 114.2(5) . . ?
C11 B1 C17 112.0(5) . . ?
O7 B2 O8 91.5(5) . . ?
O7 B2 C31 113.7(6) . . ?
O8 B2 C31 112.6(6) . . ?
O7 B2 C25 111.2(6) . . ?
O8 B2 C25 110.4(5) . . ?
C31 B2 C25 115.1(6) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 123.1(6) . . ?
O1 C2 C1 115.9(6) . . ?
C3 C2 C1 121.0(6) . . ?
C2 C3 C4 123.8(7) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
O2 C4 C3 122.5(7) . . ?
O2 C4 C5 115.1(6) . . ?
C3 C4 C5 122.4(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O3 C7 C8 123.8(6) . . ?
O3 C7 C6 116.1(6) . . ?
C8 C7 C6 120.1(6) . . ?
C9 C8 C7 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
O4 C9 C8 124.1(6) . . ?
O4 C9 C10 114.8(6) . . ?
C8 C9 C10 121.1(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 116.5(6) . . ?
C12 C11 B1 123.5(5) . . ?
C16 C11 B1 120.0(6) . . ?
C11 C12 C13 123.0(6) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C12 C13 C14 119.7(6) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.3(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 118.9(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C11 C16 C15 122.5(6) . . ?
C11 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C18 C17 C22 116.2(6) . . ?
C18 C17 B1 121.8(6) . . ?
C22 C17 B1 122.0(6) . . ?
C17 C18 C19 121.3(6) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 120.4(6) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.7(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 118.8(7) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C17 123.6(6) . . ?
C21 C22 H22 118.2 . . ?
C17 C22 H22 118.2 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 116.0(6) . . ?
C26 C25 B2 121.4(6) . . ?
C30 C25 B2 122.7(6) . . ?
C27 C26 C25 122.6(6) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 121.1(7) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 117.3(6) . . ?
C27 C28 H28 121.4 . . ?
C29 C28 H28 121.4 . . ?
C30 C29 C28 121.4(6) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C25 121.7(6) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C32 C31 C36 114.0(6) . . ?
C32 C31 B2 122.9(6) . . ?
C36 C31 B2 123.0(6) . . ?
C33 C32 C31 124.6(7) . . ?
C33 C32 H32 117.7 . . ?
C31 C32 H32 117.7 . . ?
C32 C33 C34 119.9(7) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 118.2(7) . . ?
C35 C34 H34 120.9 . . ?
C33 C34 H34 120.9 . . ?
C34 C35 C36 120.5(7) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 122.7(7) . . ?
C35 C36 H36 118.7 . . ?
C31 C36 H36 118.7 . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 C38 H38A 109.5 . . ?
O8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C6S C1S C2S 117.2(10) . . ?
C6S C1S C1S 125.2(13) . 2_755 ?
C2S C1S C1S 117.5(12) . 2_755 ?
C3S C2S C1S 119.8(11) . . ?
C3S C2S H2S 120.1 . . ?
C1S C2S H2S 120.1 . . ?
C2S C3S C4S 122.3(12) . . ?
C2S C3S H3S 118.8 . . ?
C4S C3S H3S 118.8 . . ?
C5S C4S C3S 114.8(11) . . ?
C5S C4S H4S 122.6 . . ?
C3S C4S H4S 122.6 . . ?
C4S C5S C6S 122.3(11) . . ?
C4S C5S H5S 118.9 . . ?
C6S C5S H5S 118.9 . . ?
C1S C6S C5S 123.5(11) . . ?
C1S C6S H6S 118.2 . . ?
C5S C6S H6S 118.2 . . ?
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 O3 2.129(4) . ?
Zr1 O1 2.138(4) . ?
Zr1 O4 2.147(4) . ?
Zr1 O2 2.160(4) . ?
Zr1 O6 2.183(4) . ?
Zr1 O7 2.195(4) . ?
Zr1 O8 2.223(4) . ?
Zr1 O5 2.228(4) . ?
O1 C2 1.283(7) . ?
O2 C4 1.283(7) . ?
O3 C7 1.287(7) . ?
O4 C9 1.272(7) . ?
O5 C23 1.424(6) . ?
O5 B1 1.503(8) . ?
O6 C24 1.425(6) . ?
O6 B1 1.522(7) . ?
O7 C37 1.422(6) . ?
O7 B2 1.511(8) . ?
O8 C38 1.425(6) . ?
O8 B2 1.542(8) . ?
B1 C11 1.628(9) . ?
B1 C17 1.629(9) . ?
B2 C31 1.588(10) . ?
B2 C25 1.629(9) . ?
C1 C2 1.501(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.374(9) . ?
C3 C4 1.382(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.488(8) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.516(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.397(8) . ?
C8 C9 1.383(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.502(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.377(7) . ?
C11 C16 1.392(8) . ?
C12 C13 1.386(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(8) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.392(8) . ?
C17 C22 1.394(8) . ?
C18 C19 1.402(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.390(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.389(8) . ?
C25 C30 1.391(8) . ?
C26 C27 1.367(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.386(8) . ?
C31 C36 1.417(8) . ?
C32 C33 1.370(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.386(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C1S C6S 1.305(11) . ?
C1S C2S 1.379(13) . ?
C1S C1S 1.443(17) 2_755 ?
C2S C3S 1.343(14) . ?
C2S H2S 0.9300 . ?
C3S C4S 1.425(13) . ?
C3S H3S 0.9300 . ?
C4S C5S 1.313(11) . ?
C4S H4S 0.9300 . ?
C5S C6S 1.367(11) . ?
C5S H5S 0.9300 . ?
C6S H6S 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Zr1 O1 C2 -145.5(6) . . . . ?
O4 Zr1 O1 C2 -68.4(6) . . . . ?
O2 Zr1 O1 C2 7.7(6) . . . . ?
O6 Zr1 O1 C2 -176.4(5) . . . . ?
O7 Zr1 O1 C2 80.6(6) . . . . ?
O8 Zr1 O1 C2 137.3(6) . . . . ?
O5 Zr1 O1 C2 -12.9(7) . . . . ?
O3 Zr1 O2 C4 34.1(7) . . . . ?
O1 Zr1 O2 C4 -12.2(6) . . . . ?
O4 Zr1 O2 C4 77.2(6) . . . . ?
O6 Zr1 O2 C4 170.5(5) . . . . ?
O7 Zr1 O2 C4 -113.9(6) . . . . ?
O8 Zr1 O2 C4 -78.1(6) . . . . ?
O5 Zr1 O2 C4 156.7(6) . . . . ?
O1 Zr1 O3 C7 64.1(5) . . . . ?
O4 Zr1 O3 C7 -24.7(5) . . . . ?
O2 Zr1 O3 C7 18.2(7) . . . . ?
O6 Zr1 O3 C7 -130.6(5) . . . . ?
O7 Zr1 O3 C7 152.4(5) . . . . ?
O8 Zr1 O3 C7 145.7(5) . . . . ?
O5 Zr1 O3 C7 -88.7(5) . . . . ?
O3 Zr1 O4 C9 19.3(5) . . . . ?
O1 Zr1 O4 C9 -58.9(6) . . . . ?
O2 Zr1 O4 C9 -135.4(6) . . . . ?
O6 Zr1 O4 C9 93.3(5) . . . . ?
O7 Zr1 O4 C9 -156.7(5) . . . . ?
O8 Zr1 O4 C9 0.3(7) . . . . ?
O5 Zr1 O4 C9 147.7(6) . . . . ?
O3 Zr1 O5 C23 106.0(5) . . . . ?
O1 Zr1 O5 C23 -16.0(6) . . . . ?
O4 Zr1 O5 C23 41.8(5) . . . . ?
O2 Zr1 O5 C23 -36.7(5) . . . . ?
O6 Zr1 O5 C23 154.9(5) . . . . ?
O7 Zr1 O5 C23 -112.9(5) . . . . ?
O8 Zr1 O5 C23 -158.0(4) . . . . ?
O3 Zr1 O5 B1 -41.5(4) . . . . ?
O1 Zr1 O5 B1 -163.5(4) . . . . ?
O4 Zr1 O5 B1 -105.7(4) . . . . ?
O2 Zr1 O5 B1 175.8(4) . . . . ?
O6 Zr1 O5 B1 7.5(3) . . . . ?
O7 Zr1 O5 B1 99.6(4) . . . . ?
O8 Zr1 O5 B1 54.5(4) . . . . ?
O3 Zr1 O6 C24 -41.9(5) . . . . ?
O1 Zr1 O6 C24 -11.0(7) . . . . ?
O4 Zr1 O6 C24 -115.0(5) . . . . ?
O2 Zr1 O6 C24 163.6(4) . . . . ?
O7 Zr1 O6 C24 93.9(5) . . . . ?
O8 Zr1 O6 C24 34.9(5) . . . . ?
O5 Zr1 O6 C24 179.0(5) . . . . ?
O3 Zr1 O6 B1 131.8(4) . . . . ?
O1 Zr1 O6 B1 162.7(4) . . . . ?
O4 Zr1 O6 B1 58.6(4) . . . . ?
O2 Zr1 O6 B1 -22.8(4) . . . . ?
O7 Zr1 O6 B1 -92.4(4) . . . . ?
O8 Zr1 O6 B1 -151.5(4) . . . . ?
O5 Zr1 O6 B1 -7.4(3) . . . . ?
O3 Zr1 O7 C37 -174.8(5) . . . . ?
O1 Zr1 O7 C37 -94.8(5) . . . . ?
O4 Zr1 O7 C37 -0.2(7) . . . . ?
O2 Zr1 O7 C37 -21.5(5) . . . . ?
O6 Zr1 O7 C37 113.1(5) . . . . ?
O8 Zr1 O7 C37 -167.2(6) . . . . ?
O5 Zr1 O7 C37 53.4(5) . . . . ?
O3 Zr1 O7 B2 -10.4(5) . . . . ?
O1 Zr1 O7 B2 69.5(4) . . . . ?
O4 Zr1 O7 B2 164.1(4) . . . . ?
O2 Zr1 O7 B2 142.8(4) . . . . ?
O6 Zr1 O7 B2 -82.6(4) . . . . ?
O8 Zr1 O7 B2 -2.9(4) . . . . ?
O5 Zr1 O7 B2 -142.3(4) . . . . ?
O3 Zr1 O8 C38 -4.3(5) . . . . ?
O1 Zr1 O8 C38 75.6(5) . . . . ?
O4 Zr1 O8 C38 14.8(7) . . . . ?
O2 Zr1 O8 C38 140.0(5) . . . . ?
O6 Zr1 O8 C38 -83.8(5) . . . . ?
O7 Zr1 O8 C38 -178.7(6) . . . . ?
O5 Zr1 O8 C38 -123.7(5) . . . . ?
O3 Zr1 O8 B2 177.2(4) . . . . ?
O1 Zr1 O8 B2 -102.9(4) . . . . ?
O4 Zr1 O8 B2 -163.7(4) . . . . ?
O2 Zr1 O8 B2 -38.4(4) . . . . ?
O6 Zr1 O8 B2 97.7(4) . . . . ?
O7 Zr1 O8 B2 2.8(4) . . . . ?
O5 Zr1 O8 B2 57.8(4) . . . . ?
C23 O5 B1 O6 -162.2(4) . . . . ?
Zr1 O5 B1 O6 -9.3(4) . . . . ?
C23 O5 B1 C11 -48.9(7) . . . . ?
Zr1 O5 B1 C11 104.0(5) . . . . ?
C23 O5 B1 C17 79.9(6) . . . . ?
Zr1 O5 B1 C17 -127.1(4) . . . . ?
C24 O6 B1 O5 -175.9(4) . . . . ?
Zr1 O6 B1 O5 9.5(4) . . . . ?
C24 O6 B1 C11 67.0(7) . . . . ?
Zr1 O6 B1 C11 -107.6(5) . . . . ?
C24 O6 B1 C17 -59.7(8) . . . . ?
Zr1 O6 B1 C17 125.7(5) . . . . ?
C37 O7 B2 O8 170.6(5) . . . . ?
Zr1 O7 B2 O8 3.6(5) . . . . ?
C37 O7 B2 C31 55.0(8) . . . . ?
Zr1 O7 B2 C31 -112.0(5) . . . . ?
C37 O7 B2 C25 -76.8(7) . . . . ?
Zr1 O7 B2 C25 116.1(5) . . . . ?
C38 O8 B2 O7 177.7(5) . . . . ?
Zr1 O8 B2 O7 -3.5(5) . . . . ?
C38 O8 B2 C31 -65.7(7) . . . . ?
Zr1 O8 B2 C31 113.1(5) . . . . ?
C38 O8 B2 C25 64.4(7) . . . . ?
Zr1 O8 B2 C25 -116.8(5) . . . . ?
Zr1 O1 C2 C3 -1.2(10) . . . . ?
Zr1 O1 C2 C1 179.7(4) . . . . ?
O1 C2 C3 C4 -6.9(12) . . . . ?
C1 C2 C3 C4 172.2(7) . . . . ?
Zr1 O2 C4 C3 9.9(10) . . . . ?
Zr1 O2 C4 C5 -171.6(5) . . . . ?
C2 C3 C4 O2 2.8(12) . . . . ?
C2 C3 C4 C5 -175.5(7) . . . . ?
Zr1 O3 C7 C8 18.9(9) . . . . ?
Zr1 O3 C7 C6 -160.7(4) . . . . ?
O3 C7 C8 C9 5.0(10) . . . . ?
C6 C7 C8 C9 -175.4(6) . . . . ?
Zr1 O4 C9 C8 -7.9(9) . . . . ?
Zr1 O4 C9 C10 173.2(4) . . . . ?
C7 C8 C9 O4 -10.3(10) . . . . ?
C7 C8 C9 C10 168.6(6) . . . . ?
O5 B1 C11 C12 -87.8(7) . . . . ?
O6 B1 C11 C12 15.2(9) . . . . ?
C17 B1 C11 C12 143.2(6) . . . . ?
O5 B1 C11 C16 90.1(7) . . . . ?
O6 B1 C11 C16 -166.9(5) . . . . ?
C17 B1 C11 C16 -38.9(8) . . . . ?
C16 C11 C12 C13 1.7(9) . . . . ?
B1 C11 C12 C13 179.6(6) . . . . ?
C11 C12 C13 C14 -2.5(9) . . . . ?
C12 C13 C14 C15 2.4(9) . . . . ?
C13 C14 C15 C16 -1.5(9) . . . . ?
C12 C11 C16 C15 -0.7(9) . . . . ?
B1 C11 C16 C15 -178.8(6) . . . . ?
C14 C15 C16 C11 0.7(9) . . . . ?
O5 B1 C17 C18 -175.4(5) . . . . ?
O6 B1 C17 C18 80.1(7) . . . . ?
C11 B1 C17 C18 -45.4(8) . . . . ?
O5 B1 C17 C22 4.2(8) . . . . ?
O6 B1 C17 C22 -100.3(7) . . . . ?
C11 B1 C17 C22 134.2(6) . . . . ?
C22 C17 C18 C19 1.4(8) . . . . ?
B1 C17 C18 C19 -179.0(5) . . . . ?
C17 C18 C19 C20 -1.8(9) . . . . ?
C18 C19 C20 C21 0.7(9) . . . . ?
C19 C20 C21 C22 0.7(10) . . . . ?
C20 C21 C22 C17 -1.1(10) . . . . ?
C18 C17 C22 C21 0.1(9) . . . . ?
B1 C17 C22 C21 -179.5(6) . . . . ?
O7 B2 C25 C26 -11.7(9) . . . . ?
O8 B2 C25 C26 88.4(7) . . . . ?
C31 B2 C25 C26 -142.8(6) . . . . ?
O7 B2 C25 C30 169.6(6) . . . . ?
O8 B2 C25 C30 -90.3(7) . . . . ?
C31 B2 C25 C30 38.5(9) . . . . ?
C30 C25 C26 C27 0.1(9) . . . . ?
B2 C25 C26 C27 -178.7(6) . . . . ?
C25 C26 C27 C28 0.3(11) . . . . ?
C26 C27 C28 C29 -0.5(11) . . . . ?
C27 C28 C29 C30 0.2(10) . . . . ?
C28 C29 C30 C25 0.2(11) . . . . ?
C26 C25 C30 C29 -0.4(9) . . . . ?
B2 C25 C30 C29 178.4(6) . . . . ?
O7 B2 C31 C32 -89.1(8) . . . . ?
O8 B2 C31 C32 168.5(5) . . . . ?
C25 B2 C31 C32 40.8(9) . . . . ?
O7 B2 C31 C36 87.7(7) . . . . ?
O8 B2 C31 C36 -14.7(9) . . . . ?
C25 B2 C31 C36 -142.4(6) . . . . ?
C36 C31 C32 C33 -0.2(9) . . . . ?
B2 C31 C32 C33 176.8(6) . . . . ?
C31 C32 C33 C34 0.1(10) . . . . ?
C32 C33 C34 C35 1.0(10) . . . . ?
C33 C34 C35 C36 -2.2(10) . . . . ?
C34 C35 C36 C31 2.2(10) . . . . ?
C32 C31 C36 C35 -0.9(9) . . . . ?
B2 C31 C36 C35 -177.9(6) . . . . ?
C6S C1S C2S C3S -0.3(19) . . . . ?
C1S C1S C2S C3S -178.7(11) 2_755 . . . ?
C1S C2S C3S C4S -1(2) . . . . ?
C2S C3S C4S C5S 0(2) . . . . ?
C3S C4S C5S C6S 2.2(19) . . . . ?
C2S C1S C6S C5S 2.7(17) . . . . ?
C1S C1S C6S C5S -179.1(8) 2_755 . . . ?
C4S C5S C6S C1S -3.8(19) . . . . ?
