#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:56:25 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716196.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_7716196
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_absolute_configuration ad
_chemical_formula_moiety         'C36 H30 Br4 O2 P2 Zr'
_chemical_formula_sum            'C36 H30 Br4 O2 P2 Zr'
_chemical_formula_weight         967.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2dhp4r
_audit_creation_date             2022-09-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.875(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9980(3)
_cell_length_b                   15.5366(5)
_cell_length_c                   11.8659(3)
_cell_measurement_reflns_used    32941
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.62
_cell_measurement_theta_min      4.51
_cell_volume                     1810.09(9)
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'EIGER2 1M'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
 2620 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI Cu'
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23579
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.911
_diffrn_reflns_theta_min         3.793
_diffrn_source                   'Axo Cu'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    8.743
_exptl_absorpt_correction_T_max  0.0270
_exptl_absorpt_correction_T_min  0.0084
_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    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          0.090
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.607
_refine_diff_density_rms         0.279
_refine_ls_abs_structure_details
;
 Flack x determined using 2197 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       0.0083(7)
_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   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0938
_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)+(0.1000P)²+32.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2455
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.868
_reflns_Friedel_fraction_max     0.832
_reflns_number_gt                5850
_reflns_number_total             6613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01299b3.cif
_cod_data_source_block           cs153_150k
_cod_depositor_comments
'Adding full bibliography for 7716192--7716196.cif.'
_cod_database_code               7716196
_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   0.541
_shelx_estimated_absorpt_t_min   0.054
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C8 \\sim C7 \\sim C12 \\sim C11 \\sim C10 \\sim C9: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C25 \\sim C30 \\sim C29 \\sim C28 \\sim C27 \\sim C26: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C14 \\sim C13 \\sim C18 \\sim C17 \\sim C16 \\sim C15: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C19 \\sim C24 \\sim C23 \\sim C22 \\sim C21 \\sim C20: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C35 \\sim C36 \\sim C31 \\sim C32 \\sim C33 \\sim C34: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 C13, C18, C17, C16, C15, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C7, C12, C11, C10, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C24, C23, C22, C21, C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27, C28, C29, C30, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C1, C2, C3, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C31, C32, C33, C35, C34, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C32(H32), C36(H36), C6(H6), C26(H26), C35(H35), C30(H30), C20(H20),
 C3(H3), C29(H29), C9(H9), C34(H34), C33(H33), C14(H14), C24(H24), C8(H8),
 C12(H12), C10(H10), C23(H23), C22(H22), C11(H11), C5(H5), C16(H16), C4(H4),
 C18(H18), C21(H21), C28(H28), C17(H17), C27(H27), C15(H15)
;
_olex2_date_sample_data_collection 2022-09-10
_olex2_date_sample_submission    2022-09-05
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_original_sample_id CS153_150K
_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 91.4
_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 145.9
_stoe_evaluation_lana_max_2theta_desired 145.9
_stoe_evaluation_lana_mean_redundancy 3.6
_stoe_evaluation_lana_number_refls_after_or 23593
_stoe_evaluation_lana_number_refls_outliers 8510
_stoe_evaluation_lana_number_refls_total 32103
_stoe_evaluation_lana_number_refls_unique 6621
_stoe_evaluation_lana_number_refls_written 23593
_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 2
_stoe_evaluation_lana_table
;
#--------------------------------------
2Theta          14.3   29.9   45.5   61.1   76.7   92.3  107.9  123.5  139.1
#--------------------------------------
<Resolution>    5.26   2.88   1.97   1.47   1.24   1.07   0.95   0.88   0.83
N(total)          70    452   1102   3740   6646   6903   4905   5414   2871
<Redundancy>     1.2    1.8    1.9    3.7    4.8    4.5    3.2    3.5    2.8
Complet. [%%]    91.2   96.8  100.0   98.3   98.6   95.2   89.8   88.6   75.0
<I/sigma>      136.8   84.9   55.1   28.4   23.4   17.9   12.5    9.4    5.5
R(int)         0.017  0.028  0.030  0.039  0.036  0.042  0.081  0.167  0.287
#--------------------------------------
;
_stoe_measurement_identifier     CS153_150K
_stoe_measurement_max_exposure_per_frame '8.0 s'
_stoe_measurement_mean_exposure_per_frame '7.7 s'
_stoe_measurement_min_exposure_per_frame '2.0 s'
_stoe_measurement_total_exposure_time '5.6 h'
_stoe_measurement_total_frame_number 2620
_stoe_measurement_total_run_number 23
_stoe_measurement_tube_power     '50.0 W'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.7374(2) 0.44212(15) 0.74426(17) 0.0462(5) Uani 1 1 d . . . . .
Br1 Br 0.8896(3) 0.35997(17) 0.6222(2) 0.0553(7) Uani 1 1 d . . . . .
Br4 Br 0.5658(3) 0.52244(17) 0.8507(2) 0.0541(7) Uani 1 1 d . . . . .
Br2 Br 0.8974(3) 0.57447(16) 0.7668(2) 0.0551(7) Uani 1 1 d . . . . .
Br3 Br 0.5790(3) 0.30469(16) 0.7277(2) 0.0539(7) Uani 1 1 d . . . . .
P2 P 0.5522(6) 0.5525(4) 0.5060(5) 0.0486(13) Uani 1 1 d . . . . .
P1 P 0.9442(6) 0.3856(4) 1.0104(5) 0.0496(13) Uani 1 1 d . . . . .
O1 O 0.8495(15) 0.3940(11) 0.8993(12) 0.047(4) Uani 1 1 d . . . . .
O2 O 0.6247(15) 0.4894(10) 0.5908(11) 0.044(3) Uani 1 1 d . . . . .
C31 C 0.378(2) 0.5606(17) 0.5236(19) 0.049(4) Uani 1 1 d . U . . .
C2 C 1.162(3) 0.3773(19) 0.902(2) 0.056(5) Uani 1 1 d . U . . .
H2 H 1.115904 0.421789 0.854887 0.067 Uiso 1 1 calc R U . . .
C25 C 0.629(2) 0.6525(17) 0.5209(19) 0.051(4) Uani 1 1 d . U . . .
C32 C 0.296(2) 0.6268(17) 0.471(2) 0.051(5) Uani 1 1 d . U . . .
H32 H 0.332853 0.671215 0.431612 0.061 Uiso 1 1 calc R U . . .
C36 C 0.325(3) 0.4959(17) 0.581(2) 0.052(5) Uani 1 1 d . U . . .
H36 H 0.381435 0.450410 0.615855 0.063 Uiso 1 1 calc R U . . .
C6 C 1.170(3) 0.2780(16) 1.057(2) 0.056(5) Uani 1 1 d . U . . .
H6 H 1.128421 0.254220 1.115978 0.067 Uiso 1 1 calc R U . . .
C26 C 0.731(2) 0.6744(18) 0.458(2) 0.055(5) Uani 1 1 d . U . . .
H26 H 0.752017 0.635627 0.401775 0.067 Uiso 1 1 calc R U . . .
C35 C 0.187(3) 0.4974(17) 0.588(2) 0.055(5) Uani 1 1 d . U . . .
H35 H 0.150272 0.453732 0.628854 0.066 Uiso 1 1 calc R U . . .
C19 C 0.550(2) 0.5131(16) 0.365(2) 0.050(5) Uani 1 1 d . U . . .
C30 C 0.606(3) 0.7128(18) 0.608(2) 0.059(5) Uani 1 1 d . U . . .
H30 H 0.538083 0.700944 0.652019 0.071 Uiso 1 1 calc R U . . .
C20 C 0.504(3) 0.5648(18) 0.268(2) 0.058(5) Uani 1 1 d . U . . .
H20 H 0.482029 0.623445 0.278002 0.070 Uiso 1 1 calc R U . . .
C13 C 0.971(3) 0.4850(16) 1.081(2) 0.053(5) Uani 1 1 d . U . . .
C3 C 1.286(2) 0.3480(18) 0.883(2) 0.055(5) Uani 1 1 d . U . . .
H3 H 1.324713 0.371369 0.822659 0.066 Uiso 1 1 calc R U . . .
C1 C 1.105(3) 0.3424(17) 0.987(2) 0.055(5) Uani 1 1 d . U . . .
C29 C 0.682(3) 0.7872(18) 0.628(3) 0.065(6) Uani 1 1 d . U . . .
H29 H 0.666011 0.825369 0.687168 0.078 Uiso 1 1 calc R U . . .
C9 C 0.722(3) 0.1936(19) 1.114(2) 0.063(6) Uani 1 1 d . U . . .
H9 H 0.655933 0.152960 1.078172 0.076 Uiso 1 1 calc R U . . .
C34 C 0.103(2) 0.5622(18) 0.534(2) 0.056(5) Uani 1 1 d . U . . .
H34 H 0.008687 0.562141 0.536013 0.068 Uiso 1 1 calc R U . . .
C33 C 0.159(2) 0.6270(17) 0.479(2) 0.052(5) Uani 1 1 d . U . . .
H33 H 0.102692 0.672737 0.444265 0.062 Uiso 1 1 calc R U . . .
C14 C 0.864(3) 0.5313(19) 1.110(2) 0.061(6) Uani 1 1 d . U . . .
H14 H 0.774973 0.507383 1.091254 0.073 Uiso 1 1 calc R U . . .
C24 C 0.588(3) 0.4270(17) 0.349(2) 0.057(5) Uani 1 1 d . U . . .
H24 H 0.620380 0.390890 0.412537 0.068 Uiso 1 1 calc R U . . .
C8 C 0.774(3) 0.2529(17) 1.048(2) 0.057(5) Uani 1 1 d . U . . .
H8 H 0.744896 0.252661 0.967024 0.068 Uiso 1 1 calc R U . . .
C12 C 0.911(2) 0.313(2) 1.217(2) 0.057(5) Uani 1 1 d . U . . .
H12 H 0.977817 0.352599 1.252411 0.069 Uiso 1 1 calc R U . . .
C10 C 0.765(3) 0.1928(19) 1.232(2) 0.061(6) Uani 1 1 d . U . . .
H10 H 0.732193 0.150353 1.277395 0.073 Uiso 1 1 calc R U . . .
C23 C 0.578(3) 0.397(2) 0.238(2) 0.066(6) Uani 1 1 d . U . . .
H23 H 0.606207 0.339546 0.225987 0.079 Uiso 1 1 calc R U . . .
C7 C 0.869(2) 0.3140(18) 1.100(2) 0.053(5) Uani 1 1 d . U . . .
C22 C 0.526(3) 0.4476(19) 0.146(2) 0.063(6) Uani 1 1 d . U . . .
H22 H 0.514162 0.424600 0.070344 0.076 Uiso 1 1 calc R U . . .
C11 C 0.857(3) 0.2560(19) 1.283(2) 0.062(6) Uani 1 1 d . U . . .
H11 H 0.882902 0.258806 1.363716 0.075 Uiso 1 1 calc R U . . .
C5 C 1.295(3) 0.2488(16) 1.042(2) 0.057(5) Uani 1 1 d . U . . .
H5 H 1.340599 0.204940 1.089901 0.068 Uiso 1 1 calc R U . . .
C16 C 1.013(3) 0.647(2) 1.188(2) 0.072(6) Uani 1 1 d . U . . .
H16 H 1.025369 0.702422 1.221311 0.086 Uiso 1 1 calc R U . . .
C4 C 1.354(3) 0.2842(17) 0.954(2) 0.056(5) Uani 1 1 d . U . . .
H4 H 1.440358 0.264430 0.942211 0.067 Uiso 1 1 calc R U . . .
C18 C 1.108(3) 0.5236(19) 1.112(2) 0.065(6) Uani 1 1 d . U . . .
H18 H 1.185828 0.494580 1.095862 0.079 Uiso 1 1 calc R U . . .
C21 C 0.490(3) 0.534(2) 0.162(2) 0.070(6) Uani 1 1 d . U . . .
H21 H 0.456260 0.568961 0.097236 0.084 Uiso 1 1 calc R U . . .
C28 C 0.781(3) 0.808(2) 0.564(3) 0.077(7) Uani 1 1 d . U . . .
H28 H 0.832942 0.858825 0.579852 0.092 Uiso 1 1 calc R U . . .
C17 C 1.120(3) 0.602(2) 1.165(3) 0.073(7) Uani 1 1 d . U . . .
H17 H 1.208350 0.626779 1.185561 0.087 Uiso 1 1 calc R U . . .
C27 C 0.803(3) 0.754(2) 0.478(3) 0.071(6) Uani 1 1 d . U . . .
H27 H 0.866692 0.769403 0.431482 0.085 Uiso 1 1 calc R U . . .
C15 C 0.880(3) 0.610(2) 1.163(2) 0.070(6) Uani 1 1 d . U . . .
H15 H 0.803845 0.639285 1.181991 0.084 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'
Br Br -0.6763 1.2805 '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
3 10 -5 0.1780
-19 30 15 0.1342
0 -6 1 0.0939
-15 8 0 0.1368
11 30 8 0.0976
-1 -2 -30 0.1809
15 4 6 0.1598
13 -30 -7 0.1401
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
Br1 Zr1 Br4 174.70(11) . . ?
Br1 Zr1 Br3 88.15(10) . . ?
Br4 Zr1 Br3 89.03(10) . . ?
Br2 Zr1 Br1 91.82(11) . . ?
Br2 Zr1 Br4 91.15(11) . . ?
Br2 Zr1 Br3 178.04(12) . . ?
O1 Zr1 Br1 92.3(5) . . ?
O1 Zr1 Br4 92.1(5) . . ?
O1 Zr1 Br2 88.6(5) . . ?
O1 Zr1 Br3 89.5(5) . . ?
O2 Zr1 Br1 87.9(4) . . ?
O2 Zr1 Br4 87.6(4) . . ?
O2 Zr1 Br2 91.8(4) . . ?
O2 Zr1 Br3 90.1(4) . . ?
O2 Zr1 O1 179.5(7) . . ?
O2 P2 C31 109.0(10) . . ?
O2 P2 C25 111.9(10) . . ?
O2 P2 C19 109.1(10) . . ?
C25 P2 C31 110.1(12) . . ?
C25 P2 C19 109.5(11) . . ?
C19 P2 C31 107.1(11) . . ?
O1 P1 C13 111.5(11) . . ?
O1 P1 C1 109.6(11) . . ?
O1 P1 C7 108.3(10) . . ?
C13 P1 C1 109.7(12) . . ?
C13 P1 C7 107.7(11) . . ?
C7 P1 C1 110.0(11) . . ?
P1 O1 Zr1 163.4(11) . . ?
P2 O2 Zr1 159.1(10) . . ?
C32 C31 P2 120.4(19) . . ?
C36 C31 P2 118.7(19) . . ?
C36 C31 C32 121(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120(2) . . ?
C26 C25 P2 121(2) . . ?
C26 C25 C30 117(2) . . ?
C30 C25 P2 122.2(19) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 119(2) . . ?
C33 C32 H32 120.6 . . ?
C31 C36 H36 120.2 . . ?
C31 C36 C35 120(2) . . ?
C35 C36 H36 120.2 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C1 119(2) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 121(3) . . ?
C27 C26 H26 119.7 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120(2) . . ?
C34 C35 H35 119.8 . . ?
C20 C19 P2 121.2(19) . . ?
C20 C19 C24 119(2) . . ?
C24 C19 P2 120.0(18) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121(3) . . ?
C29 C30 H30 119.5 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 122(3) . . ?
C21 C20 H20 119.2 . . ?
C14 C13 P1 121(2) . . ?
C14 C13 C18 117(2) . . ?
C18 C13 P1 122(2) . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 120(2) . . ?
C4 C3 H3 120.2 . . ?
C2 C1 P1 118(2) . . ?
C2 C1 C6 122(3) . . ?
C6 C1 P1 120.4(19) . . ?
C30 C29 H29 119.5 . . ?
C30 C29 C28 121(3) . . ?
C28 C29 H29 119.5 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120(3) . . ?
C10 C9 H9 120.0 . . ?
C35 C34 H34 120.5 . . ?
C33 C34 C35 119(2) . . ?
C33 C34 H34 120.5 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121(2) . . ?
C34 C33 H33 119.3 . . ?
C13 C14 H14 118.5 . . ?
C15 C14 C13 123(3) . . ?
C15 C14 H14 118.5 . . ?
C19 C24 H24 120.6 . . ?
C23 C24 C19 119(2) . . ?
C23 C24 H24 120.6 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120(2) . . ?
C7 C8 H8 119.8 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C7 121(3) . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 119(2) . . ?
C11 C10 H10 120.6 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 121(3) . . ?
C22 C23 H23 119.7 . . ?
C8 C7 P1 119.0(18) . . ?
C12 C7 P1 122(2) . . ?
C12 C7 C8 119(2) . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 121(2) . . ?
C21 C22 H22 119.7 . . ?
C12 C11 C10 121(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119(2) . . ?
C4 C5 H5 120.3 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 120(3) . . ?
C15 C16 H16 120.1 . . ?
C3 C4 C5 120(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C13 C18 H18 120.8 . . ?
C17 C18 C13 118(3) . . ?
C17 C18 H18 120.8 . . ?
C20 C21 C22 119(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120(3) . . ?
C27 C28 H28 120.0 . . ?
C16 C17 C18 123(3) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120(3) . . ?
C28 C27 H27 119.8 . . ?
C14 C15 C16 119(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
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 Br1 2.622(3) . ?
Zr1 Br4 2.629(3) . ?
Zr1 Br2 2.588(3) . ?
Zr1 Br3 2.643(3) . ?
Zr1 O1 2.103(13) . ?
Zr1 O2 2.086(13) . ?
P2 O2 1.491(15) . ?
P2 C31 1.80(3) . ?
P2 C25 1.73(3) . ?
P2 C19 1.78(2) . ?
P1 O1 1.477(14) . ?
P1 C13 1.76(3) . ?
P1 C1 1.81(3) . ?
P1 C7 1.80(3) . ?
C31 C32 1.39(3) . ?
C31 C36 1.38(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.37(4) . ?
C2 C1 1.37(3) . ?
C25 C26 1.42(3) . ?
C25 C30 1.44(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.40(4) . ?
C6 H6 0.9500 . ?
C6 C1 1.38(3) . ?
C6 C5 1.37(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.42(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.38(4) . ?
C19 C20 1.41(3) . ?
C19 C24 1.41(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.38(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.33(3) . ?
C13 C14 1.39(4) . ?
C13 C18 1.47(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.40(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.37(4) . ?
C9 C10 1.38(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.38(3) . ?
C33 H33 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.37(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.38(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.40(4) . ?
C12 H12 0.9500 . ?
C12 C7 1.37(3) . ?
C12 C11 1.35(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.41(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.37(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.40(4) . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.41(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.35(4) . ?
C16 C15 1.42(4) . ?
C4 H4 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.37(4) . ?
C21 H21 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.37(5) . ?
C17 H17 0.9500 . ?
C27 H27 0.9500 . ?
C15 H15 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
P2 C31 C32 C33 174(2) . . . . ?
P2 C31 C36 C35 -174.9(19) . . . . ?
P2 C25 C26 C27 -174(2) . . . . ?
P2 C25 C30 C29 171(2) . . . . ?
P2 C19 C20 C21 -174(2) . . . . ?
P2 C19 C24 C23 176(2) . . . . ?
P1 C13 C14 C15 -178(2) . . . . ?
P1 C13 C18 C17 178(2) . . . . ?
O1 P1 C13 C14 59(2) . . . . ?
O1 P1 C13 C18 -120(2) . . . . ?
O1 P1 C1 C2 47(2) . . . . ?
O1 P1 C1 C6 -136(2) . . . . ?
O1 P1 C7 C8 25(2) . . . . ?
O1 P1 C7 C12 -160(2) . . . . ?
O2 P2 C31 C32 167.2(19) . . . . ?
O2 P2 C31 C36 -19(2) . . . . ?
O2 P2 C25 C26 91.1(19) . . . . ?
O2 P2 C25 C30 -80(2) . . . . ?
O2 P2 C19 C20 -172(2) . . . . ?
O2 P2 C19 C24 12(2) . . . . ?
C31 P2 O2 Zr1 -89(3) . . . . ?
C31 P2 C25 C26 -147.5(18) . . . . ?
C31 P2 C25 C30 41(2) . . . . ?
C31 P2 C19 C20 71(2) . . . . ?
C31 P2 C19 C24 -106(2) . . . . ?
C31 C32 C33 C34 -1(4) . . . . ?
C31 C36 C35 C34 2(4) . . . . ?
C2 C3 C4 C5 1(4) . . . . ?
C25 P2 O2 Zr1 33(3) . . . . ?
C25 P2 C31 C32 44(2) . . . . ?
C25 P2 C31 C36 -141.7(19) . . . . ?
C25 P2 C19 C20 -49(2) . . . . ?
C25 P2 C19 C24 135(2) . . . . ?
C25 C26 C27 C28 5(4) . . . . ?
C25 C30 C29 C28 1(4) . . . . ?
C32 C31 C36 C35 -1(4) . . . . ?
C36 C31 C32 C33 0(4) . . . . ?
C36 C35 C34 C33 -3(4) . . . . ?
C6 C5 C4 C3 0(4) . . . . ?
C26 C25 C30 C29 0(4) . . . . ?
C35 C34 C33 C32 2(4) . . . . ?
C19 P2 O2 Zr1 154(3) . . . . ?
C19 P2 C31 C32 -75(2) . . . . ?
C19 P2 C31 C36 99(2) . . . . ?
C19 P2 C25 C26 -30(2) . . . . ?
C19 P2 C25 C30 159(2) . . . . ?
C19 C20 C21 C22 -2(5) . . . . ?
C19 C24 C23 C22 -3(4) . . . . ?
C30 C25 C26 C27 -2(3) . . . . ?
C30 C29 C28 C27 1(5) . . . . ?
C20 C19 C24 C23 -1(4) . . . . ?
C13 P1 O1 Zr1 27(4) . . . . ?
C13 P1 C1 C2 -76(2) . . . . ?
C13 P1 C1 C6 102(2) . . . . ?
C13 P1 C7 C8 146(2) . . . . ?
C13 P1 C7 C12 -40(3) . . . . ?
C13 C14 C15 C16 1(4) . . . . ?
C13 C18 C17 C16 -1(5) . . . . ?
C3 C2 C1 P1 178(2) . . . . ?
C3 C2 C1 C6 0(4) . . . . ?
C1 P1 O1 Zr1 -94(4) . . . . ?
C1 P1 C13 C14 -180(2) . . . . ?
C1 P1 C13 C18 1(2) . . . . ?
C1 P1 C7 C8 -95(2) . . . . ?
C1 P1 C7 C12 80(2) . . . . ?
C1 C2 C3 C4 -1(4) . . . . ?
C1 C6 C5 C4 -1(4) . . . . ?
C29 C28 C27 C26 -4(5) . . . . ?
C9 C8 C7 P1 176(2) . . . . ?
C9 C8 C7 C12 1(4) . . . . ?
C9 C10 C11 C12 -4(4) . . . . ?
C14 C13 C18 C17 -1(4) . . . . ?
C24 C19 C20 C21 3(4) . . . . ?
C24 C23 C22 C21 4(5) . . . . ?
C8 C9 C10 C11 3(4) . . . . ?
C10 C9 C8 C7 -1(4) . . . . ?
C23 C22 C21 C20 -1(5) . . . . ?
C7 P1 O1 Zr1 146(4) . . . . ?
C7 P1 C13 C14 -60(2) . . . . ?
C7 P1 C13 C18 121(2) . . . . ?
C7 P1 C1 C2 166(2) . . . . ?
C7 P1 C1 C6 -17(3) . . . . ?
C7 C12 C11 C10 4(4) . . . . ?
C11 C12 C7 P1 -177(2) . . . . ?
C11 C12 C7 C8 -2(4) . . . . ?
C5 C6 C1 P1 -177(2) . . . . ?
C5 C6 C1 C2 1(4) . . . . ?
C18 C13 C14 C15 1(4) . . . . ?
C17 C16 C15 C14 -3(4) . . . . ?
C15 C16 C17 C18 3(5) . . . . ?
