#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:33:25 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179116 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/78/4307825.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_4307825
loop_
_publ_author_name
'Lan-Chang Liang'
'Yu-Ning Chang'
'Hon Man Lee'
_publ_section_title
;
Biphenolate Phosphine Complexes of Group 4 Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2666
_journal_page_last               2673
_journal_paper_doi               10.1021/ic062314e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C68 H92 O5 P2 Zr, C4 H10 O'
_chemical_formula_sum            'C72 H102 O6 P2 Zr'
_chemical_formula_weight         1216.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.855(7)
_cell_angle_beta                 104.769(7)
_cell_angle_gamma                97.517(5)
_cell_formula_units_Z            2
_cell_length_a                   13.0543(9)
_cell_length_b                   15.8000(11)
_cell_length_c                   19.508(2)
_cell_measurement_reflns_used    3646
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.2
_cell_volume                     3580.6(6)
_computing_cell_refinement       'APEX2 v1.0-22'
_computing_data_collection       'APEX2 v1.0-22 (Bruker, 2004)'
_computing_data_reduction        'APEX2 v1.0-22'
_computing_molecular_graphics    'SHELXTL 5.1'
_computing_publication_material  'SHELXTL 5.1'
_computing_structure_refinement  'SHELXTL 5.1'
_computing_structure_solution    'SHELXTL 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_sigmaI/netI    0.1773
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25330
_diffrn_reflns_theta_full        26.25
_diffrn_reflns_theta_max         26.25
_diffrn_reflns_theta_min         1.16
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.9666
_exptl_absorpt_correction_T_min  0.9322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.378
_refine_diff_density_min         -2.997
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         14283
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.0896
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1573P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2157
_refine_ls_wR_factor_ref         0.2679
_reflns_number_gt                7248
_reflns_number_total             14283
_reflns_threshold_expression     I>2σ
_cod_data_source_file            ic062314esi20061204_093822.cif
_cod_data_source_block           ync127
_cod_original_cell_volume        3580.6(5)
_cod_database_code               4307825
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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
C1 C 0.5172(5) 0.3071(4) 0.2050(3) 0.0258(13) Uani 1 1 d . . .
C2 C 0.5567(5) 0.3378(4) 0.1566(3) 0.0274(14) Uani 1 1 d . . .
H2A H 0.5198 0.3104 0.1032 0.033 Uiso 1 1 calc R . .
C3 C 0.6505(5) 0.4089(4) 0.1843(4) 0.0298(14) Uani 1 1 d . . .
C4 C 0.7012(5) 0.4465(4) 0.2632(3) 0.0299(14) Uani 1 1 d . . .
H4A H 0.7658 0.4938 0.2829 0.036 Uiso 1 1 calc R . .
C5 C 0.6630(5) 0.4190(4) 0.3151(3) 0.0281(14) Uani 1 1 d . . .
C6 C 0.5670(5) 0.3477(4) 0.2859(3) 0.0246(13) Uani 1 1 d . . .
C7 C 0.7220(5) 0.4648(5) 0.4023(3) 0.0382(16) Uani 1 1 d . . .
C8 C 0.6475(6) 0.5153(5) 0.4412(4) 0.049(2) Uani 1 1 d . . .
H8A H 0.5799 0.4715 0.4310 0.074 Uiso 1 1 calc R . .
H8B H 0.6305 0.5630 0.4211 0.074 Uiso 1 1 calc R . .
H8C H 0.6845 0.5439 0.4964 0.074 Uiso 1 1 calc R . .
C9 C 0.7560(6) 0.3941(5) 0.4353(4) 0.0444(18) Uani 1 1 d . . .
H9A H 0.6915 0.3469 0.4252 0.067 Uiso 1 1 calc R . .
H9B H 0.7919 0.4245 0.4905 0.067 Uiso 1 1 calc R . .
H9C H 0.8067 0.3654 0.4114 0.067 Uiso 1 1 calc R . .
C10 C 0.8270(6) 0.5371(5) 0.4203(4) 0.052(2) Uani 1 1 d . . .
H10A H 0.8768 0.5070 0.3962 0.078 Uiso 1 1 calc R . .
H10B H 0.8623 0.5655 0.4757 0.078 Uiso 1 1 calc R . .
H10C H 0.8084 0.5845 0.4003 0.078 Uiso 1 1 calc R . .
C11 C 0.6933(5) 0.4392(4) 0.1274(4) 0.0326(15) Uani 1 1 d . . .
C12 C 0.6017(6) 0.4659(5) 0.0773(4) 0.0419(17) Uani 1 1 d . . .
H12A H 0.5388 0.4133 0.0505 0.063 Uiso 1 1 calc R . .
H12B H 0.6277 0.4836 0.0398 0.063 Uiso 1 1 calc R . .
H12C H 0.5804 0.5177 0.1095 0.063 Uiso 1 1 calc R . .
C13 C 0.7270(5) 0.3582(5) 0.0758(4) 0.0423(17) Uani 1 1 d . . .
H13A H 0.7850 0.3404 0.1073 0.063 Uiso 1 1 calc R . .
H13B H 0.7534 0.3770 0.0389 0.063 Uiso 1 1 calc R . .
H13C H 0.6640 0.3058 0.0483 0.063 Uiso 1 1 calc R . .
C14 C 0.7920(6) 0.5212(5) 0.1689(4) 0.053(2) Uani 1 1 d . . .
H14A H 0.8502 0.5042 0.2009 0.079 Uiso 1 1 calc R . .
H14B H 0.7708 0.5733 0.2011 0.079 Uiso 1 1 calc R . .
H14C H 0.8179 0.5386 0.1314 0.079 Uiso 1 1 calc R . .
C15 C 0.3739(5) 0.1488(4) 0.0783(4) 0.0309(14) Uani 1 1 d . . .
C16 C 0.2700(6) 0.1185(5) 0.0253(4) 0.0437(18) Uani 1 1 d . . .
H16A H 0.2094 0.1319 0.0417 0.052 Uiso 1 1 calc R . .
C17 C 0.2537(8) 0.0692(5) -0.0512(4) 0.062(2) Uani 1 1 d . . .
H17A H 0.1819 0.0483 -0.0863 0.075 Uiso 1 1 calc R . .
C18 C 0.3396(9) 0.0502(6) -0.0768(5) 0.069(3) Uani 1 1 d . . .
H18A H 0.3285 0.0191 -0.1296 0.083 Uiso 1 1 calc R . .
C19 C 0.4432(8) 0.0772(5) -0.0241(5) 0.063(3) Uani 1 1 d . . .
H19A H 0.5029 0.0618 -0.0409 0.076 Uiso 1 1 calc R . .
C20 C 0.4611(6) 0.1264(5) 0.0530(4) 0.0439(18) Uani 1 1 d . . .
H20A H 0.5327 0.1448 0.0883 0.053 Uiso 1 1 calc R . .
C21 C 0.2847(5) 0.2740(4) 0.1744(3) 0.0244(13) Uani 1 1 d . . .
C22 C 0.2302(5) 0.2732(4) 0.2279(3) 0.0281(14) Uani 1 1 d . . .
C23 C 0.1338(5) 0.3068(4) 0.2230(3) 0.0287(14) Uani 1 1 d . . .
C24 C 0.1052(5) 0.3476(4) 0.1699(3) 0.0327(15) Uani 1 1 d . . .
H24A H 0.0413 0.3707 0.1665 0.039 Uiso 1 1 calc R . .
C25 C 0.1640(5) 0.3572(5) 0.1209(4) 0.0357(16) Uani 1 1 d . . .
C26 C 0.2539(5) 0.3171(4) 0.1239(3) 0.0327(15) Uani 1 1 d . . .
H26A H 0.2945 0.3196 0.0902 0.039 Uiso 1 1 calc R . .
C27 C 0.0652(5) 0.2977(5) 0.2745(4) 0.0329(15) Uani 1 1 d . . .
C28 C -0.0392(6) 0.3322(6) 0.2553(4) 0.051(2) Uani 1 1 d . . .
H28A H -0.0199 0.3971 0.2621 0.077 Uiso 1 1 calc R . .
H28B H -0.0807 0.3255 0.2894 0.077 Uiso 1 1 calc R . .
H28C H -0.0836 0.2959 0.2022 0.077 Uiso 1 1 calc R . .
C29 C 0.1304(6) 0.3559(5) 0.3588(3) 0.0428(18) Uani 1 1 d . . .
H29A H 0.1512 0.4205 0.3650 0.064 Uiso 1 1 calc R . .
H29B H 0.1961 0.3339 0.3739 0.064 Uiso 1 1 calc R . .
H29C H 0.0853 0.3505 0.3911 0.064 Uiso 1 1 calc R . .
C30 C 0.0323(5) 0.1962(5) 0.2640(4) 0.0396(17) Uani 1 1 d . . .
H30A H 0.0979 0.1729 0.2764 0.059 Uiso 1 1 calc R . .
H30B H -0.0123 0.1602 0.2109 0.059 Uiso 1 1 calc R . .
H30C H -0.0097 0.1907 0.2981 0.059 Uiso 1 1 calc R . .
C31 C 0.1288(6) 0.4068(5) 0.0673(4) 0.0472(19) Uani 1 1 d . . .
C32 C 0.1425(14) 0.5074(7) 0.1160(7) 0.169(8) Uani 1 1 d . . .
H32A H 0.1202 0.5413 0.0827 0.254 Uiso 1 1 calc R . .
H32B H 0.2190 0.5342 0.1472 0.254 Uiso 1 1 calc R . .
H32C H 0.0970 0.5115 0.1494 0.254 Uiso 1 1 calc R . .
C33 C 0.0140(8) 0.3645(9) 0.0173(6) 0.105(4) Uani 1 1 d . . .
H33A H 0.0071 0.2997 -0.0127 0.157 Uiso 1 1 calc R . .
H33B H -0.0067 0.3971 -0.0172 0.157 Uiso 1 1 calc R . .
H33C H -0.0341 0.3688 0.0489 0.157 Uiso 1 1 calc R . .
C34 C 0.1986(10) 0.4076(11) 0.0180(8) 0.141(6) Uani 1 1 d . . .
H34A H 0.1932 0.3444 -0.0150 0.212 Uiso 1 1 calc R . .
H34B H 0.2745 0.4361 0.0501 0.212 Uiso 1 1 calc R . .
H34C H 0.1743 0.4429 -0.0136 0.212 Uiso 1 1 calc R . .
C35 C 0.4352(4) -0.0267(4) 0.2336(3) 0.0251(13) Uani 1 1 d . . .
C36 C 0.4351(5) -0.1205(4) 0.2031(3) 0.0274(14) Uani 1 1 d . . .
H36A H 0.3681 -0.1649 0.1752 0.033 Uiso 1 1 calc R . .
C37 C 0.5320(5) -0.1482(4) 0.2136(3) 0.0277(14) Uani 1 1 d . . .
C38 C 0.6286(5) -0.0807(4) 0.2540(3) 0.0271(14) Uani 1 1 d . . .
H38A H 0.6953 -0.0998 0.2605 0.033 Uiso 1 1 calc R . .
C39 C 0.6336(5) 0.0134(4) 0.2855(3) 0.0261(13) Uani 1 1 d . . .
C40 C 0.5322(5) 0.0391(4) 0.2766(3) 0.0241(13) Uani 1 1 d . . .
C41 C 0.5378(5) -0.2505(4) 0.1807(3) 0.0336(15) Uani 1 1 d . . .
C42 C 0.4249(5) -0.3146(4) 0.1432(4) 0.0443(18) Uani 1 1 d . . .
H42A H 0.4316 -0.3783 0.1230 0.067 Uiso 1 1 calc R . .
H42B H 0.3837 -0.2988 0.1014 0.067 Uiso 1 1 calc R . .
H42C H 0.3865 -0.3080 0.1811 0.067 Uiso 1 1 calc R . .
C43 C 0.6016(6) -0.2767(5) 0.2458(4) 0.048(2) Uani 1 1 d . . .
H43A H 0.6748 -0.2361 0.2700 0.072 Uiso 1 1 calc R . .
H43B H 0.6073 -0.3406 0.2250 0.072 Uiso 1 1 calc R . .
H43C H 0.5635 -0.2700 0.2838 0.072 Uiso 1 1 calc R . .
C44 C 0.5964(6) -0.2623(5) 0.1206(4) 0.0425(18) Uani 1 1 d . . .
H44A H 0.6693 -0.2214 0.1439 0.064 Uiso 1 1 calc R . .
H44B H 0.5548 -0.2469 0.0787 0.064 Uiso 1 1 calc R . .
H44C H 0.6025 -0.3262 0.1007 0.064 Uiso 1 1 calc R . .
C45 C 0.7416(5) 0.0853(4) 0.3292(3) 0.0289(14) Uani 1 1 d . . .
C46 C 0.7487(5) 0.1325(5) 0.4136(3) 0.0393(17) Uani 1 1 d . . .
H46A H 0.7442 0.0863 0.4369 0.059 Uiso 1 1 calc R . .
H46B H 0.6883 0.1631 0.4163 0.059 Uiso 1 1 calc R . .
H46C H 0.8181 0.1782 0.4412 0.059 Uiso 1 1 calc R . .
C47 C 0.7492(5) 0.1580(4) 0.2924(4) 0.0351(16) Uani 1 1 d . . .
H47A H 0.7452 0.1280 0.2390 0.053 Uiso 1 1 calc R . .
H47B H 0.8185 0.2038 0.3202 0.053 Uiso 1 1 calc R . .
H47C H 0.6887 0.1885 0.2947 0.053 Uiso 1 1 calc R . .
C48 C 0.8407(5) 0.0425(5) 0.3275(4) 0.0409(17) Uani 1 1 d . . .
H48A H 0.8383 0.0123 0.2744 0.061 Uiso 1 1 calc R . .
H48B H 0.8391 -0.0030 0.3517 0.061 Uiso 1 1 calc R . .
H48C H 0.9078 0.0908 0.3553 0.061 Uiso 1 1 calc R . .
C49 C 0.2263(5) -0.0395(4) 0.1252(3) 0.0309(15) Uani 1 1 d . . .
C50 C 0.1164(6) -0.0365(6) 0.1078(4) 0.057(2) Uani 1 1 d . . .
H50A H 0.0894 -0.0044 0.1471 0.069 Uiso 1 1 calc R . .
C51 C 0.0480(7) -0.0790(8) 0.0350(5) 0.081(3) Uani 1 1 d . . .
H51A H -0.0265 -0.0766 0.0241 0.097 Uiso 1 1 calc R . .
C52 C 0.0842(8) -0.1249(6) -0.0224(5) 0.069(3) Uani 1 1 d . . .
H52A H 0.0347 -0.1556 -0.0727 0.083 Uiso 1 1 calc R . .
C53 C 0.1915(8) -0.1272(5) -0.0082(4) 0.060(2) Uani 1 1 d . . .
H53A H 0.2174 -0.1571 -0.0488 0.072 Uiso 1 1 calc R . .
C54 C 0.2622(6) -0.0858(5) 0.0657(4) 0.0443(18) Uani 1 1 d . . .
H54A H 0.3364 -0.0890 0.0758 0.053 Uiso 1 1 calc R . .
C55 C 0.2391(4) -0.0161(4) 0.2794(3) 0.0281(14) Uani 1 1 d . . .
C56 C 0.2575(5) 0.0537(4) 0.3519(3) 0.0268(14) Uani 1 1 d . . .
C57 C 0.1976(5) 0.0385(4) 0.3985(3) 0.0250(13) Uani 1 1 d . . .
C58 C 0.1242(5) -0.0469(4) 0.3716(4) 0.0342(15) Uani 1 1 d . . .
H58A H 0.0832 -0.0574 0.4031 0.041 Uiso 1 1 calc R . .
C59 C 0.1066(6) -0.1190(4) 0.3009(4) 0.0429(18) Uani 1 1 d . A .
C60 C 0.1660(5) -0.0991(4) 0.2556(4) 0.0379(17) Uani 1 1 d . . .
H60A H 0.1556 -0.1441 0.2068 0.046 Uiso 1 1 calc R . .
C61 C 0.2123(5) 0.1126(4) 0.4773(3) 0.0300(14) Uani 1 1 d . . .
C62 C 0.1328(6) 0.0831(5) 0.5159(4) 0.0493(19) Uani 1 1 d . . .
H62A H 0.1447 0.1319 0.5653 0.074 Uiso 1 1 calc R . .
H62B H 0.1453 0.0266 0.5237 0.074 Uiso 1 1 calc R . .
H62C H 0.0578 0.0719 0.4832 0.074 Uiso 1 1 calc R . .
C63 C 0.1868(6) 0.2006(5) 0.4666(4) 0.0465(19) Uani 1 1 d . . .
H63A H 0.1961 0.2475 0.5165 0.070 Uiso 1 1 calc R . .
H63B H 0.1115 0.1871 0.4336 0.070 Uiso 1 1 calc R . .
H63C H 0.2366 0.2233 0.4431 0.070 Uiso 1 1 calc R . .
C64 C 0.3265(6) 0.1311(5) 0.5289(4) 0.050(2) Uani 1 1 d . . .
H64A H 0.3357 0.1782 0.5787 0.076 Uiso 1 1 calc R . .
H64B H 0.3782 0.1528 0.5062 0.076 Uiso 1 1 calc R . .
H64C H 0.3403 0.0743 0.5357 0.076 Uiso 1 1 calc R . .
C65 C 0.0248(6) -0.2099(5) 0.2746(5) 0.060(2) Uani 1 1 d . . .
C66 C 0.0549(7) -0.2868(5) 0.2234(5) 0.067(3) Uani 1 1 d . A .
H66A H 0.1167 -0.3029 0.2531 0.100 Uiso 1 1 calc R . .
H66B H 0.0752 -0.2686 0.1843 0.100 Uiso 1 1 calc R . .
H66C H -0.0073 -0.3402 0.1988 0.100 Uiso 1 1 calc R . .
O2 O 0.5199(3) 0.3182(3) 0.3303(2) 0.0285(10) Uani 1 1 d . . .
O1 O 0.2710(3) 0.2390(3) 0.2817(2) 0.0246(9) Uani 1 1 d . . .
O4 O 0.5285(3) 0.1284(3) 0.3096(2) 0.0281(10) Uani 1 1 d . . .
O3 O 0.3342(3) 0.1317(3) 0.3733(2) 0.0270(9) Uani 1 1 d . . .
O5 O 0.4773(5) 0.2942(3) 0.4475(3) 0.0632(16) Uani 1 1 d D . .
H5B H 0.4561 0.2520 0.4824 0.050 Uiso 1 1 d D . .
H5A H 0.5561 0.3099 0.4923 0.050 Uiso 1 1 d D . .
P1 P 0.39679(12) 0.21769(11) 0.17859(8) 0.0240(4) Uani 1 1 d . . .
P2 P 0.31469(12) 0.01972(11) 0.22358(8) 0.0255(4) Uani 1 1 d . . .
Zr1 Zr 0.41099(5) 0.20011(4) 0.31856(3) 0.02414(19) Uani 1 1 d . . .
C67A C 0.0492(16) -0.2456(11) 0.3515(10) 0.067(5) Uani 0.528(13) 1 d PU A 1
H67A H 0.1277 -0.2385 0.3733 0.101 Uiso 0.528(13) 1 calc PR A 1
H67B H 0.0117 -0.3103 0.3342 0.101 Uiso 0.528(13) 1 calc PR A 1
H67C H 0.0219 -0.2079 0.3905 0.101 Uiso 0.528(13) 1 calc PR A 1
C68A C -0.0816(12) -0.2009(11) 0.2604(12) 0.066(5) Uani 0.528(13) 1 d PU A 1
H68A H -0.1046 -0.1976 0.3050 0.099 Uiso 0.528(13) 1 calc PR A 1
H68B H -0.1289 -0.2542 0.2160 0.099 Uiso 0.528(13) 1 calc PR A 1
H68C H -0.0867 -0.1446 0.2501 0.099 Uiso 0.528(13) 1 calc PR A 1
C67B C -0.0348(19) -0.2216(14) 0.3215(13) 0.085(6) Uani 0.472(13) 1 d PU A 2
H67D H 0.0125 -0.2292 0.3659 0.128 Uiso 0.472(13) 1 calc PR A 2
H67E H -0.0947 -0.2764 0.2932 0.128 Uiso 0.472(13) 1 calc PR A 2
H67F H -0.0644 -0.1675 0.3387 0.128 Uiso 0.472(13) 1 calc PR A 2
C68B C -0.0849(4) -0.1973(5) 0.2052(3) 0.078(7) Uani 0.472(13) 1 d PU A 2
H68D H -0.0561 -0.1731 0.1718 0.117 Uiso 0.472(13) 1 calc PR A 2
H68E H -0.1234 -0.1547 0.2311 0.117 Uiso 0.472(13) 1 calc PR A 2
H68F H -0.1354 -0.2574 0.1745 0.117 Uiso 0.472(13) 1 calc PR A 2
O13 O 0.6144(4) 0.2819(5) 0.5956(3) 0.112(3) Uani 1 1 d R . .
C69 C 0.6382(4) 0.3647(5) 0.6619(3) 0.188(7) Uani 1 1 d RU . .
H69A H 0.7076 0.3699 0.7001 0.226 Uiso 1 1 calc R . .
H69B H 0.5796 0.3630 0.6854 0.226 Uiso 1 1 calc R . .
C70 C 0.6465(4) 0.4444(5) 0.6379(3) 0.195(7) Uani 1 1 d RU . .
H70A H 0.6627 0.5013 0.6825 0.293 Uiso 1 1 calc R . .
H70B H 0.5774 0.4390 0.6004 0.293 Uiso 1 1 calc R . .
H70C H 0.7050 0.4458 0.6149 0.293 Uiso 1 1 calc R . .
C71 C 0.6252(4) 0.2061(5) 0.6178(3) 0.233(10) Uani 1 1 d RU . .
H71A H 0.5764 0.2002 0.6481 0.279 Uiso 1 1 calc R . .
H71B H 0.7011 0.2158 0.6500 0.279 Uiso 1 1 calc R . .
C72 C 0.5967(4) 0.1201(5) 0.5482(3) 0.259(10) Uani 1 1 d RU . .
H72A H 0.6043 0.0676 0.5638 0.388 Uiso 1 1 calc R . .
H72B H 0.6458 0.1260 0.5187 0.388 Uiso 1 1 calc R . .
H72C H 0.5213 0.1105 0.5168 0.388 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C2 C1 C6 121.9(5) . . ?
C2 C1 P1 126.7(5) . . ?
C6 C1 P1 111.4(4) . . ?
C1 C2 C3 121.3(6) . . ?
C1 C2 H2A 119.3 . . ?
C3 C2 H2A 119.3 . . ?
C4 C3 C2 116.8(6) . . ?
C4 C3 C11 124.0(5) . . ?
C2 C3 C11 119.3(5) . . ?
C5 C4 C3 124.2(6) . . ?
C5 C4 H4A 117.9 . . ?
C3 C4 H4A 117.9 . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 C7 121.7(5) . . ?
C6 C5 C7 120.3(5) . . ?
O2 C6 C5 123.4(5) . . ?
O2 C6 C1 118.8(5) . . ?
C5 C6 C1 117.8(5) . . ?
C9 C7 C8 111.3(6) . . ?
C9 C7 C10 106.9(6) . . ?
C8 C7 C10 107.2(6) . . ?
C9 C7 C5 111.0(5) . . ?
C8 C7 C5 109.4(5) . . ?
C10 C7 C5 111.0(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C3 111.2(5) . . ?
C14 C11 C12 109.5(6) . . ?
C3 C11 C12 109.0(5) . . ?
C14 C11 C13 109.0(6) . . ?
C3 C11 C13 109.2(5) . . ?
C12 C11 C13 108.9(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.3(6) . . ?
C16 C15 P1 121.2(5) . . ?
C20 C15 P1 120.5(5) . . ?
C17 C16 C15 120.9(7) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C18 C17 C16 120.9(8) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 118.7(7) . . ?
C17 C18 H18A 120.7 . . ?
C19 C18 H18A 120.7 . . ?
C18 C19 C20 121.1(8) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C19 C20 C15 119.9(7) . . ?
C19 C20 H20A 120.1 . . ?
C15 C20 H20A 120.1 . . ?
C26 C21 C22 120.8(5) . . ?
C26 C21 P1 123.6(4) . . ?
C22 C21 P1 115.6(4) . . ?
O1 C22 C21 118.4(5) . . ?
O1 C22 C23 122.5(5) . . ?
C21 C22 C23 119.1(5) . . ?
C24 C23 C22 117.2(6) . . ?
C24 C23 C27 122.1(5) . . ?
C22 C23 C27 120.8(5) . . ?
C23 C24 C25 124.7(6) . . ?
C23 C24 H24A 117.7 . . ?
C25 C24 H24A 117.7 . . ?
C24 C25 C26 116.2(6) . . ?
C24 C25 C31 120.7(6) . . ?
C26 C25 C31 123.2(6) . . ?
C21 C26 C25 121.6(6) . . ?
C21 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
C23 C27 C30 109.6(5) . . ?
C23 C27 C28 111.8(5) . . ?
C30 C27 C28 108.2(5) . . ?
C23 C27 C29 110.2(5) . . ?
C30 C27 C29 110.0(5) . . ?
C28 C27 C29 107.1(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C33 108.5(9) . . ?
C34 C31 C25 113.1(7) . . ?
C33 C31 C25 110.8(7) . . ?
C34 C31 C32 105.6(10) . . ?
C33 C31 C32 111.0(9) . . ?
C25 C31 C32 107.7(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C35 C36 120.8(5) . . ?
C40 C35 P2 114.2(4) . . ?
C36 C35 P2 125.0(4) . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C38 118.0(5) . . ?
C36 C37 C41 122.8(5) . . ?
C38 C37 C41 119.1(5) . . ?
C37 C38 C39 124.2(5) . . ?
C37 C38 H38A 117.9 . . ?
C39 C38 H38A 117.9 . . ?
C38 C39 C40 116.2(5) . . ?
C38 C39 C45 122.4(5) . . ?
C40 C39 C45 121.3(5) . . ?
O4 C40 C35 119.1(5) . . ?
O4 C40 C39 120.5(5) . . ?
C35 C40 C39 120.4(5) . . ?
C42 C41 C44 108.6(5) . . ?
C42 C41 C43 108.8(6) . . ?
C44 C41 C43 109.6(6) . . ?
C42 C41 C37 111.7(5) . . ?
C44 C41 C37 108.9(5) . . ?
C43 C41 C37 109.2(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C48 112.2(5) . . ?
C39 C45 C47 109.5(5) . . ?
C48 C45 C47 107.6(5) . . ?
C39 C45 C46 109.9(5) . . ?
C48 C45 C46 107.9(5) . . ?
C47 C45 C46 109.6(5) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 117.6(6) . . ?
C54 C49 P2 123.7(5) . . ?
C50 C49 P2 118.6(5) . . ?
C51 C50 C49 120.4(8) . . ?
C51 C50 H50A 119.8 . . ?
C49 C50 H50A 119.8 . . ?
C52 C51 C50 121.2(8) . . ?
C52 C51 H51A 119.4 . . ?
C50 C51 H51A 119.4 . . ?
C51 C52 C53 120.2(7) . . ?
C51 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C52 C53 C54 119.6(8) . . ?
C52 C53 H53A 120.2 . . ?
C54 C53 H53A 120.2 . . ?
C53 C54 C49 120.9(7) . . ?
C53 C54 H54A 119.5 . . ?
C49 C54 H54A 119.5 . . ?
C60 C55 C56 121.2(6) . . ?
C60 C55 P2 125.9(5) . . ?
C56 C55 P2 112.8(4) . . ?
O3 C56 C57 122.7(5) . . ?
O3 C56 C55 118.2(5) . . ?
C57 C56 C55 119.1(5) . . ?
C56 C57 C58 117.4(5) . . ?
C56 C57 C61 121.4(5) . . ?
C58 C57 C61 121.2(5) . . ?
C57 C58 C59 124.8(6) . . ?
C57 C58 H58A 117.6 . . ?
C59 C58 H58A 117.6 . . ?
C60 C59 C58 115.3(6) . . ?
C60 C59 C65 122.4(6) . . ?
C58 C59 C65 122.3(6) . . ?
C55 C60 C59 122.0(6) . . ?
C55 C60 H60A 119.0 . . ?
C59 C60 H60A 119.0 . . ?
C64 C61 C63 111.0(6) . . ?
C64 C61 C62 108.5(5) . . ?
C63 C61 C62 106.0(5) . . ?
C64 C61 C57 109.6(5) . . ?
C63 C61 C57 109.4(5) . . ?
C62 C61 C57 112.1(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C68A C65 C67B 58.7(12) . . ?
C68A C65 C66 121.3(10) . . ?
C67B C65 C66 122.7(12) . . ?
C68A C65 C59 112.9(9) . . ?
C67B C65 C59 118.3(10) . . ?
C66 C65 C59 112.5(6) . . ?
C68A C65 C67A 104.8(11) . . ?
C67B C65 C67A 46.3(12) . . ?
C66 C65 C67A 96.1(9) . . ?
C59 C65 C67A 106.2(8) . . ?
C67B C65 C68B 95.8(13) . . ?
C66 C65 C68B 98.4(7) . . ?
C59 C65 C68B 101.6(6) . . ?
C67A C65 C68B 140.7(8) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C6 O2 Zr1 137.3(3) . . ?
C22 O1 Zr1 136.0(4) . . ?
C40 O4 Zr1 136.7(3) . . ?
C56 O3 Zr1 136.3(4) . . ?
Zr1 O5 H5B 108.5 . . ?
Zr1 O5 H5A 133.0 . . ?
H5B O5 H5A 78.2 . . ?
C21 P1 C1 105.7(3) . . ?
C21 P1 C15 103.1(3) . . ?
C1 P1 C15 104.7(3) . . ?
C21 P1 Zr1 96.70(19) . . ?
C1 P1 Zr1 101.33(19) . . ?
C15 P1 Zr1 141.4(2) . . ?
C55 P2 C35 107.6(3) . . ?
C55 P2 C49 104.2(3) . . ?
C35 P2 C49 107.5(3) . . ?
C55 P2 Zr1 100.64(19) . . ?
C35 P2 Zr1 98.78(19) . . ?
C49 P2 Zr1 135.9(2) . . ?
O4 Zr1 O1 156.59(15) . . ?
O4 Zr1 O3 97.64(16) . . ?
O1 Zr1 O3 89.05(15) . . ?
O4 Zr1 O2 89.65(16) . . ?
O1 Zr1 O2 97.09(16) . . ?
O3 Zr1 O2 146.51(15) . . ?
O4 Zr1 O5 101.04(19) . . ?
O1 Zr1 O5 102.36(18) . . ?
O3 Zr1 O5 74.39(17) . . ?
O2 Zr1 O5 72.14(17) . . ?
O4 Zr1 P2 70.83(11) . . ?
O1 Zr1 P2 90.93(11) . . ?
O3 Zr1 P2 69.41(11) . . ?
O2 Zr1 P2 142.84(11) . . ?
O5 Zr1 P2 141.12(13) . . ?
O4 Zr1 P1 91.32(12) . . ?
O1 Zr1 P1 70.96(11) . . ?
O3 Zr1 P1 144.28(11) . . ?
O2 Zr1 P1 67.47(11) . . ?
O5 Zr1 P1 137.56(13) . . ?
P2 Zr1 P1 81.29(5) . . ?
C65 C67A H67A 109.5 . . ?
C65 C67A H67B 109.5 . . ?
H67A C67A H67B 109.5 . . ?
C65 C67A H67C 109.5 . . ?
H67A C67A H67C 109.5 . . ?
H67B C67A H67C 109.5 . . ?
C65 C68A H68A 109.5 . . ?
C65 C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C65 C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C65 C67B H67D 109.5 . . ?
C65 C67B H67E 109.5 . . ?
H67D C67B H67E 109.5 . . ?
C65 C67B H67F 109.5 . . ?
H67D C67B H67F 109.5 . . ?
H67E C67B H67F 109.5 . . ?
C65 C68B H68D 109.5 . . ?
C65 C68B H68E 109.5 . . ?
H68D C68B H68E 109.5 . . ?
C65 C68B H68F 109.5 . . ?
H68D C68B H68F 109.5 . . ?
H68E C68B H68F 109.5 . . ?
C71 O13 C69 110.2 . . ?
O13 C69 C70 108.6 . . ?
O13 C69 H69A 110.0 . . ?
C70 C69 H69A 110.0 . . ?
O13 C69 H69B 110.0 . . ?
C70 C69 H69B 110.0 . . ?
H69A C69 H69B 108.3 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O13 C71 C72 109.7 . . ?
O13 C71 H71A 109.7 . . ?
C72 C71 H71A 109.7 . . ?
O13 C71 H71B 109.7 . . ?
C72 C71 H71B 109.7 . . ?
H71A C71 H71B 108.2 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
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
C1 C2 1.366(8) . ?
C1 C6 1.428(8) . ?
C1 P1 1.808(6) . ?
C2 C3 1.402(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.396(8) . ?
C3 C11 1.537(9) . ?
C4 C5 1.395(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.421(8) . ?
C5 C7 1.550(8) . ?
C6 O2 1.342(7) . ?
C7 C9 1.518(9) . ?
C7 C8 1.532(9) . ?
C7 C10 1.547(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.533(9) . ?
C11 C12 1.538(9) . ?
C11 C13 1.544(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.391(9) . ?
C15 C20 1.394(9) . ?
C15 P1 1.828(6) . ?
C16 C17 1.386(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.369(12) . ?
C17 H17A 0.9500 . ?
C18 C19 1.387(12) . ?
C18 H18A 0.9500 . ?
C19 C20 1.393(10) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C26 1.378(8) . ?
C21 C22 1.409(8) . ?
C21 P1 1.807(6) . ?
C22 O1 1.354(7) . ?
C22 C23 1.420(8) . ?
C23 C24 1.387(8) . ?
C23 C27 1.533(8) . ?
C24 C25 1.400(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.402(9) . ?
C25 C31 1.518(9) . ?
C26 H26A 0.9500 . ?
C27 C30 1.536(9) . ?
C27 C28 1.537(8) . ?
C27 C29 1.542(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.485(12) . ?
C31 C33 1.489(11) . ?
C31 C32 1.525(13) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C40 1.392(8) . ?
C35 C36 1.407(8) . ?
C35 P2 1.813(6) . ?
C36 C37 1.381(8) . ?
C36 H36A 0.9500 . ?
C37 C38 1.396(8) . ?
C37 C41 1.553(8) . ?
C38 C39 1.398(8) . ?
C38 H38A 0.9500 . ?
C39 C40 1.420(8) . ?
C39 C45 1.532(8) . ?
C40 O4 1.361(6) . ?
C41 C42 1.521(9) . ?
C41 C44 1.532(9) . ?
C41 C43 1.539(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.539(8) . ?
C45 C47 1.544(9) . ?
C45 C46 1.546(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.386(9) . ?
C49 C50 1.398(9) . ?
C49 P2 1.821(6) . ?
C50 C51 1.359(10) . ?
C50 H50A 0.9500 . ?
C51 C52 1.356(12) . ?
C51 H51A 0.9500 . ?
C52 C53 1.364(12) . ?
C52 H52A 0.9500 . ?
C53 C54 1.382(9) . ?
C53 H53A 0.9500 . ?
C54 H54A 0.9500 . ?
C55 C60 1.377(8) . ?
C55 C56 1.423(8) . ?
C55 P2 1.812(6) . ?
C56 O3 1.352(7) . ?
C56 C57 1.397(8) . ?
C57 C58 1.401(8) . ?
C57 C61 1.548(8) . ?
C58 C59 1.417(9) . ?
C58 H58A 0.9500 . ?
C59 C60 1.394(9) . ?
C59 C65 1.521(9) . ?
C60 H60A 0.9500 . ?
C61 C64 1.502(9) . ?
C61 C63 1.535(9) . ?
C61 C62 1.537(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C68A 1.382(17) . ?
C65 C67B 1.38(2) . ?
C65 C66 1.472(10) . ?
C65 C67A 1.738(19) . ?
C65 C68B 1.784(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O2 Zr1 2.103(4) . ?
O1 Zr1 2.035(4) . ?
O4 Zr1 2.033(4) . ?
O3 Zr1 2.079(4) . ?
O5 Zr1 2.329(5) . ?
O5 H5B 1.1514 . ?
O5 H5A 1.1031 . ?
P1 Zr1 2.7951(16) . ?
P2 Zr1 2.7566(17) . ?
C67A H67A 0.9800 . ?
C67A H67B 0.9800 . ?
C67A H67C 0.9800 . ?
C68A H68A 0.9800 . ?
C68A H68B 0.9800 . ?
C68A H68C 0.9800 . ?
C67B H67D 0.9800 . ?
C67B H67E 0.9800 . ?
C67B H67F 0.9800 . ?
C68B H68D 0.9800 . ?
C68B H68E 0.9800 . ?
C68B H68F 0.9800 . ?
O13 C71 1.4098 . ?
O13 C69 1.4401 . ?
C69 C70 1.4794 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.4978 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
