#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:56:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716194.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_7716194
loop_
_publ_author_name
'Seno, Carlotta'
'Pokratath, Rohan'
'Unniram Parambil, Ajmal Roshan'
'Van den Eynden, Dietger'
'Dhaene, Evert'
'Prescimone, Alessandro'
'De Roo, Jonathan'
_publ_section_title
;
 Complexation and disproportionation of group 4 metal (alkoxy) halides
 with phosphine oxides.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9862
_journal_page_last               9873
_journal_paper_doi               10.1039/d4dt01299b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H30 Cl4 O2 P2 Zr'
_chemical_formula_sum            'C36 H30 Cl4 O2 P2 Zr'
_chemical_formula_weight         789.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2dhp1n
_audit_creation_date             2023-11-14
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-23 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.126(3)
_cell_angle_beta                 107.899(3)
_cell_angle_gamma                92.429(3)
_cell_formula_units_Z            1
_cell_length_a                   9.4661(4)
_cell_length_b                   9.5612(4)
_cell_length_c                   10.5356(4)
_cell_measurement_reflns_used    34110
_cell_measurement_temperature    150
_cell_measurement_theta_max      73.15
_cell_measurement_theta_min      4.52
_cell_volume                     885.05(7)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)'
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
 4262 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16749
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.804
_diffrn_reflns_theta_min         4.518
_diffrn_source                   'Axo Cu'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    6.427
_exptl_absorpt_correction_T_max  0.0017
_exptl_absorpt_correction_T_min  0.0003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.15
_exptl_crystal_size_rad          0.150
_refine_diff_density_max         1.145
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0187(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+9.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3120
_reflns_number_total             3432
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01299b3.cif
_cod_data_source_block           cs145_150k
_cod_depositor_comments
'Adding full bibliography for 7716192--7716196.cif.'
_cod_original_cell_volume        885.05(6)
_cod_database_code               7716194
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.446
_shelx_estimated_absorpt_t_min   0.408
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C2(H2), C6(H6), C5(H5), C16(H16), C8(H8), C17(H17), C3(H3),
 C11(H11), C12(H12), C9(H9), C15(H15), C18(H18), C10(H10)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '40.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '8.0 cm'
_stoe_detector_size_y            '7.7 cm'
_stoe_evaluation_integration_a   5.6
_stoe_evaluation_integration_b   -1.0
_stoe_evaluation_integration_ems 0.017
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max 6
_stoe_evaluation_lana_bos_l_odd_max 3
_stoe_evaluation_lana_completeness 97.4
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order 1
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 145.7
_stoe_evaluation_lana_max_2theta_desired 145.7
_stoe_evaluation_lana_mean_redundancy 4.9
_stoe_evaluation_lana_number_refls_after_or 16758
_stoe_evaluation_lana_number_refls_outliers 7115
_stoe_evaluation_lana_number_refls_total 23873
_stoe_evaluation_lana_number_refls_unique 3437
_stoe_evaluation_lana_number_refls_written 16758
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta          15.8   31.2   46.6   62.0   77.4   92.8  108.2  123.6  139.0
#----------------------------------------------------------------------------
<Resolution>    4.53   2.72   1.94   1.47   1.23   1.07   0.95   0.87   0.83
N(total)          98    611   1229   2855   5381   5010   3521   3303   1865
<Redundancy>     2.1    3.7    3.5    5.5    7.4    6.0    4.1    4.0    3.4
Complet. [%%]    97.4  100.0  100.0  100.0  100.0   99.7   99.5   97.3   85.5
<I/sigma>      247.0  120.3   89.2   47.8   34.2   29.9   21.2   12.3    6.0
R(int)         0.021  0.026  0.027  0.033  0.035  0.037  0.057  0.151  0.283
#----------------------------------------------------------------------------
;
_stoe_measurement_identifier     CS145_150K
_stoe_measurement_max_exposure_per_frame '8.0 s'
_stoe_measurement_mean_exposure_per_frame '6.3 s'
_stoe_measurement_min_exposure_per_frame '2.0 s'
_stoe_measurement_total_exposure_time '7.5 h'
_stoe_measurement_total_frame_number 4262
_stoe_measurement_total_run_number 71
_stoe_measurement_tube_power     '50.0 W'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.000000 0.000000 0.000000 0.0540(3) Uani 1 2 d S . P . .
Cl2 Cl -0.1456(2) -0.0498(2) 0.1465(2) 0.0647(5) Uani 1 1 d . . . . .
Cl1 Cl -0.1828(2) 0.1562(2) -0.0969(2) 0.0637(5) Uani 1 1 d . . . . .
P1 P 0.2395(2) 0.2762(2) 0.2627(2) 0.0565(5) Uani 1 1 d . . . . .
O1 O 0.1198(5) 0.1730(5) 0.1504(5) 0.0595(12) Uani 1 1 d . . . . .
C1 C 0.3920(9) 0.3182(8) 0.2052(8) 0.0604(17) Uani 1 1 d . . . . .
C13 C 0.1600(8) 0.4358(8) 0.3106(8) 0.0607(18) Uani 1 1 d . . . . .
C4 C 0.6348(10) 0.3727(10) 0.1233(10) 0.080(2) Uani 1 1 d . . . . .
H4 H 0.719218 0.391596 0.096088 0.095 Uiso 1 1 calc R U . . .
C14 C 0.1975(9) 0.5108(9) 0.4458(9) 0.069(2) Uani 1 1 d . . . . .
H14 H 0.265165 0.475592 0.516606 0.083 Uiso 1 1 calc R U . . .
C2 C 0.4468(9) 0.4580(9) 0.2170(9) 0.071(2) Uani 1 1 d . . . . .
H2 H 0.401026 0.535362 0.253526 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4582(9) 0.2059(9) 0.1511(9) 0.068(2) Uani 1 1 d . . . . .
H6 H 0.419768 0.109845 0.142156 0.081 Uiso 1 1 calc R U . . .
C7 C 0.3091(8) 0.1992(8) 0.4075(8) 0.0585(17) Uani 1 1 d . . . . .
C5 C 0.5799(9) 0.2326(10) 0.1099(9) 0.075(2) Uani 1 1 d . . . . .
H5 H 0.625414 0.155400 0.072739 0.090 Uiso 1 1 calc R U . . .
C16 C 0.0388(10) 0.6890(10) 0.3730(11) 0.081(3) Uani 1 1 d . . . . .
H16 H -0.001554 0.776406 0.394219 0.097 Uiso 1 1 calc R U . . .
C8 C 0.4572(9) 0.2273(9) 0.4888(9) 0.069(2) Uani 1 1 d . . . . .
H8 H 0.525570 0.283673 0.464221 0.083 Uiso 1 1 calc R U . . .
C17 C 0.0007(10) 0.6153(9) 0.2400(10) 0.077(2) Uani 1 1 d . . . . .
H17 H -0.066722 0.651363 0.169603 0.092 Uiso 1 1 calc R U . . .
C3 C 0.5688(10) 0.4849(10) 0.1754(10) 0.079(2) Uani 1 1 d . . . . .
H3 H 0.606659 0.580839 0.182991 0.095 Uiso 1 1 calc R U . . .
C11 C 0.2606(11) 0.0633(10) 0.5635(9) 0.076(2) Uani 1 1 d . . . . .
H11 H 0.193382 0.006151 0.588537 0.092 Uiso 1 1 calc R U . . .
C12 C 0.2099(10) 0.1157(9) 0.4436(8) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.108437 0.094191 0.387334 0.082 Uiso 1 1 calc R U . . .
C9 C 0.5063(11) 0.1730(9) 0.6068(9) 0.075(2) Uani 1 1 d . . . . .
H9 H 0.608615 0.190059 0.661225 0.090 Uiso 1 1 calc R U . . .
C15 C 0.1359(10) 0.6368(9) 0.4768(10) 0.079(2) Uani 1 1 d . . . . .
H15 H 0.160218 0.687264 0.569093 0.095 Uiso 1 1 calc R U . . .
C18 C 0.0600(9) 0.4882(9) 0.2076(9) 0.067(2) Uani 1 1 d . . . . .
H18 H 0.032547 0.436961 0.115349 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4063(12) 0.0945(9) 0.6443(9) 0.079(3) Uani 1 1 d . . . . .
H10 H 0.439087 0.061796 0.727141 0.094 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-rcvdn 2023
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 30 0.0672
-4 -19 -30 0.0446
-14 15 13 0.0459
-4 -15 4 0.0648
-30 1 -21 0.0674
9 30 22 0.0526
1 -1 -15 0.0556
29 13 30 0.0531
-2 15 -9 0.0943
-29 -30 5 0.0848
18 -30 -25 0.0592
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
Cl2 Zr1 Cl2 180.0 2 . ?
Cl1 Zr1 Cl2 89.99(6) 2 . ?
Cl1 Zr1 Cl2 90.01(6) . . ?
Cl1 Zr1 Cl2 89.99(6) . 2 ?
Cl1 Zr1 Cl2 90.01(6) 2 2 ?
Cl1 Zr1 Cl1 180.0 . 2 ?
O1 Zr1 Cl2 90.00(15) 2 2 ?
O1 Zr1 Cl2 90.00(15) 2 . ?
O1 Zr1 Cl2 90.00(15) . . ?
O1 Zr1 Cl2 90.00(15) . 2 ?
O1 Zr1 Cl1 90.08(14) 2 . ?
O1 Zr1 Cl1 89.92(14) 2 2 ?
O1 Zr1 Cl1 90.08(14) . 2 ?
O1 Zr1 Cl1 89.92(14) . . ?
O1 Zr1 O1 180.0 2 . ?
O1 P1 C1 110.4(3) . . ?
O1 P1 C13 108.6(3) . . ?
O1 P1 C7 110.5(3) . . ?
C13 P1 C1 109.9(3) . . ?
C7 P1 C1 108.2(3) . . ?
C7 P1 C13 109.2(4) . . ?
P1 O1 Zr1 165.5(3) . . ?
C2 C1 P1 122.0(6) . . ?
C6 C1 P1 118.1(6) . . ?
C6 C1 C2 119.9(8) . . ?
C14 C13 P1 122.4(6) . . ?
C18 C13 P1 118.1(6) . . ?
C18 C13 C14 119.5(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(8) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(8) . . ?
C15 C14 H14 120.0 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(8) . . ?
C3 C2 H2 120.1 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(8) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 121.4(6) . . ?
C8 C7 C12 119.7(7) . . ?
C12 C7 P1 118.9(6) . . ?
C4 C5 C6 119.3(8) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.5(8) . . ?
C15 C16 H16 119.8 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0(8) . . ?
C9 C8 H8 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(8) . . ?
C18 C17 H17 119.9 . . ?
C4 C3 C2 119.9(8) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(9) . . ?
C7 C12 C11 119.6(8) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(8) . . ?
C10 C9 H9 120.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(9) . . ?
C16 C15 H15 120.1 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.9(8) . . ?
C17 C18 H18 120.1 . . ?
C11 C10 C9 120.6(8) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
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 Cl2 2.4583(18) 2 ?
Zr1 Cl2 2.4583(18) . ?
Zr1 Cl1 2.4477(17) . ?
Zr1 Cl1 2.4478(17) 2 ?
Zr1 O1 2.063(5) 2 ?
Zr1 O1 2.063(5) . ?
P1 O1 1.513(5) . ?
P1 C1 1.787(8) . ?
P1 C13 1.784(8) . ?
P1 C7 1.778(7) . ?
C1 C2 1.381(11) . ?
C1 C6 1.383(10) . ?
C13 C14 1.393(11) . ?
C13 C18 1.394(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(12) . ?
C4 C3 1.372(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(11) . ?
C6 H6 0.9500 . ?
C6 C5 1.380(11) . ?
C7 C8 1.383(11) . ?
C7 C12 1.392(11) . ?
C5 H5 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.370(13) . ?
C16 C15 1.386(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(11) . ?
C3 H3 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.403(11) . ?
C11 C10 1.364(13) . ?
C12 H12 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.379(13) . ?
C15 H15 0.9500 . ?
C18 H18 0.9500 . ?
C10 H10 0.9500 . ?
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
P1 C1 C2 C3 177.6(7) . . . . ?
P1 C1 C6 C5 -177.6(7) . . . . ?
P1 C13 C14 C15 178.0(6) . . . . ?
P1 C13 C18 C17 -177.3(6) . . . . ?
P1 C7 C8 C9 175.8(6) . . . . ?
P1 C7 C12 C11 -175.0(6) . . . . ?
O1 P1 C1 C2 127.9(7) . . . . ?
O1 P1 C1 C6 -53.9(7) . . . . ?
O1 P1 C13 C14 141.8(6) . . . . ?
O1 P1 C13 C18 -40.0(7) . . . . ?
O1 P1 C7 C8 145.7(6) . . . . ?
O1 P1 C7 C12 -38.0(7) . . . . ?
C1 P1 O1 Zr1 58.9(13) . . . . ?
C1 P1 C13 C14 -97.3(7) . . . . ?
C1 P1 C13 C18 80.9(7) . . . . ?
C1 P1 C7 C8 24.7(8) . . . . ?
C1 P1 C7 C12 -159.1(6) . . . . ?
C1 C2 C3 C4 -0.3(14) . . . . ?
C1 C6 C5 C4 0.0(13) . . . . ?
C13 P1 O1 Zr1 179.4(12) . . . . ?
C13 P1 C1 C2 8.1(8) . . . . ?
C13 P1 C1 C6 -173.8(6) . . . . ?
C13 P1 C7 C8 -94.9(7) . . . . ?
C13 P1 C7 C12 81.4(7) . . . . ?
C13 C14 C15 C16 -0.9(13) . . . . ?
C14 C13 C18 C17 1.0(12) . . . . ?
C2 C1 C6 C5 0.6(13) . . . . ?
C6 C1 C2 C3 -0.5(13) . . . . ?
C7 P1 O1 Zr1 -60.8(14) . . . . ?
C7 P1 C1 C2 -111.0(7) . . . . ?
C7 P1 C1 C6 67.1(7) . . . . ?
C7 P1 C13 C14 21.2(8) . . . . ?
C7 P1 C13 C18 -160.5(6) . . . . ?
C7 C8 C9 C10 -1.8(13) . . . . ?
C5 C4 C3 C2 0.9(15) . . . . ?
C16 C17 C18 C13 -0.6(13) . . . . ?
C8 C7 C12 C11 1.3(12) . . . . ?
C8 C9 C10 C11 3.2(13) . . . . ?
C17 C16 C15 C14 1.4(14) . . . . ?
C3 C4 C5 C6 -0.7(15) . . . . ?
C12 C7 C8 C9 -0.5(12) . . . . ?
C12 C11 C10 C9 -2.4(13) . . . . ?
C15 C16 C17 C18 -0.6(14) . . . . ?
C18 C13 C14 C15 -0.3(12) . . . . ?
C10 C11 C12 C7 0.1(13) . . . . ?
