#------------------------------------------------------------------------------
#$Date: 2022-06-30 02:03:44 +0300 (Thu, 30 Jun 2022) $
#$Revision: 276418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/06/7710642.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_7710642
loop_
_publ_author_name
'Chen, Jiawei'
'Ye, Zhi'
'Chen, Peican'
'Hu, Huihui'
'Zhang, Shuhong'
'Xu, Han'
'Cao, Lingyun'
'Wang, Cheng'
_publ_section_title
;
 Two-Dimensional Metal--Organic Layers Constructed from Hf6/Hf12-oxo
 Clusters and Trigonal Pyramidal Phosphine Oxide Ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01239A
_journal_year                    2022
_chemical_formula_moiety         'C48 H34 O35 P2 Zr6, C3 H7 N O'
_chemical_formula_sum            'C51 H41 N O36 P2 Zr6'
_chemical_formula_weight         1853.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-03-17 deposited with the CCDC.	2022-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.129(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8571(3)
_cell_length_b                   17.8537(2)
_cell_length_c                   26.4192(6)
_cell_measurement_reflns_used    15398
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      74.3390
_cell_measurement_theta_min      3.0960
_cell_volume                     9408.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00  31.00   1.00    8.00    --  -43.34  85.00-177.00  100
  2  ω      3.00  68.00   1.00    8.00    --   43.34 -85.00  63.00   65
  3  ω    -77.00 -50.00   1.00   30.00    --  -96.00  85.00-177.00   27
  4  ω   -171.00-107.00   1.00   30.00    --  -96.00 -85.00  63.00   64
  5  ω    102.00 178.00   1.00   30.00    --  108.01  85.00-177.00   76
  6  ω     58.00 138.00   1.00   30.00    --  108.01 -85.00  63.00   80
  7  ω   -100.00 -73.00   1.00    8.00    --  -43.34-125.00-150.00   27
  8  ω    -23.00  36.00   1.00    8.00    --  -43.34  37.00 -60.00   59
  9  ω    -25.00  34.00   1.00    8.00    --  -43.34  19.00 -90.00   59
 10  ω    -50.00 -23.00   1.00   30.00    --  -96.00  45.00 150.00   27
 11  ω   -156.00-129.00   1.00   30.00    --  -96.00 -94.00 120.00   27
 12  ω   -128.00-101.00   1.00   30.00    --  -96.00 -94.00 120.00   27
 13  ω    -70.00 -45.00   1.00   30.00    --  -96.00  61.00 -60.00   25
 14  ω    -99.00 -35.00   1.00   30.00    --  -96.00  77.00  30.00   64
 15  ω    -66.00 -24.00   1.00   30.00    --  -96.00  61.00  30.00   42
 16  ω    -51.00 -22.00   1.00   30.00    --  -96.00  45.00-150.00   29
 17  ω    -71.00 -24.00   1.00   30.00    --  -96.00  61.00 150.00   47
 18  ω    -45.00 -19.00   1.00   30.00    --  -96.00  45.00 -60.00   26
 19  ω    -51.00 -19.00   1.00   30.00    --  -96.00  45.00 -30.00   32
 20  ω    -50.00 -24.00   1.00   30.00    --  -96.00  45.00 -90.00   26
 21  ω    -47.00 -19.00   1.00   30.00    --  -96.00  45.00-180.00   28
 22  ω    -45.00 -20.00   1.00   30.00    --  -96.00  45.00  30.00   25
 23  ω     37.00  68.00   1.00   30.00    --  108.01 -61.00  90.00   31
 24  ω     67.00 108.00   1.00   30.00    --  108.01 -94.00 -60.00   41
 25  ω     41.00  66.00   1.00   30.00    --  108.01 -61.00  60.00   25
 26  ω     33.00  58.00   1.00   30.00    --  108.01 -94.00 -60.00   25
 27  ω     43.00 106.00   1.00   30.00    --  108.01 -94.00-120.00   63
 28  ω     41.00  66.00   1.00   30.00    --  108.01 -61.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0119840000
_diffrn_orient_matrix_UB_12      0.0414271000
_diffrn_orient_matrix_UB_13      0.0463164000
_diffrn_orient_matrix_UB_21      0.0350148000
_diffrn_orient_matrix_UB_22      -0.0639823000
_diffrn_orient_matrix_UB_23      0.0406029000
_diffrn_orient_matrix_UB_31      0.0677967000
_diffrn_orient_matrix_UB_32      0.0404179000
_diffrn_orient_matrix_UB_33      0.0169093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            64914
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.554
_diffrn_reflns_theta_min         3.080
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.728
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         18175
_refine_ls_number_restraints     972
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²+28.9531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14415
_reflns_number_total             18175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01239a2.cif
_cod_data_source_block           exp_9101_auto_sq
_cod_database_code               7710642
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Zr6 C20 O30 N2'
_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   0.836
_shelx_estimated_absorpt_t_min   0.524
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O29-C49 = O35-C49
 1.27 with sigma of 0.01
 O17-C25 \\sim O33-C25
 with sigma of 0.01
 O35-C49 \\sim O9-C51
 with sigma of 0.02
 O29-O35 \\sim O29-O9
 with sigma of 0.04
 O29-C49 \\sim O29-C51
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O35) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O33)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O37) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Fixed Sof: O35(0.32) C49(0.32) H49(0.32) C51(0.18) H51(0.18) O9(0.18)
 C13(0.5) H13(0.5) O37(0.5)
6.a Ternary CH refined with riding coordinates:
 O6(H6), O8(H8), O14(H14), O20(H20)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C16(H16), C26(H26), C30(H30), C38(H38), C46(H46), C48(H48), C50(H50),
 C52(H52), C53(H53), C27(H27), C7(H7), C15(H15), C31(H31), C2(H2), C33(H33),
 C17(H17), C35(H35), C9(H9), C37(H37), C19(H19), C39(H39), C5(H5), C41(H41),
 C21(H21), C43(H43), C11(H11), C45(H45), C23(H23), C49(H49), C25(H25), C51(H51),
  C13(H13)
6.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C3(H3A,H3B,H3C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.784
_oxdiff_exptl_absorpt_empirical_full_min 0.672
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_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 0.34740(2) 0.81673(2) 0.70440(2) 0.01922(10) Uani 1 1 d . U . . .
Zr4 Zr 0.41603(2) 0.70673(2) 0.56312(2) 0.01995(10) Uani 1 1 d . U . . .
Zr6 Zr 0.34202(2) 0.87826(2) 0.57546(2) 0.01924(9) Uani 1 1 d . U . . .
Zr3 Zr 0.41976(2) 0.64715(2) 0.68832(2) 0.02181(10) Uani 1 1 d . U . . .
Zr2 Zr 0.26887(2) 0.70564(2) 0.58544(2) 0.02031(10) Uani 1 1 d . U . . .
Zr5 Zr 0.49355(2) 0.82035(2) 0.67974(2) 0.01962(10) Uani 1 1 d . U . . .
P1 P 0.90242(6) 0.76068(6) 0.92536(5) 0.0197(2) Uani 1 1 d . U . . .
P2 P -0.14669(6) 0.73915(6) 0.33653(5) 0.0198(2) Uani 1 1 d . U . . .
O1 O 0.39729(16) 0.85554(17) 0.65846(14) 0.0208(6) Uani 1 1 d . U . . .
O4 O 0.33551(16) 0.71265(17) 0.66928(15) 0.0207(6) Uani 1 1 d . U . . .
O6 O 0.35849(17) 0.63702(18) 0.59829(15) 0.0235(6) Uani 1 1 d . U . . .
H6 H 0.349052 0.584601 0.583828 0.035 Uiso 1 1 calc R U . . .
O8 O 0.27389(16) 0.82390(17) 0.61060(15) 0.0215(6) Uani 1 1 d . U . . .
H8 H 0.230026 0.849345 0.602090 0.032 Uiso 1 1 calc R U . . .
O10 O -0.13719(17) 0.73375(19) 0.28392(15) 0.0239(7) Uani 1 1 d . U . . .
O12 O 0.91903(17) 0.75488(18) 0.98632(14) 0.0237(7) Uani 1 1 d . U . . .
O14 O 0.44923(15) 0.75705(18) 0.73286(14) 0.0210(6) Uani 1 1 d . U . . .
H14 H 0.477167 0.755024 0.773708 0.032 Uiso 1 1 calc R U . . .
O16 O 0.46362(16) 0.71401(17) 0.64824(15) 0.0218(6) Uani 1 1 d . U . . .
O18 O 0.98492(17) 0.43308(19) 0.84320(15) 0.0264(7) Uani 1 1 d . U . . .
O20 O 0.43952(16) 0.82725(17) 0.58369(14) 0.0210(6) Uani 1 1 d . U . . .
H20 H 0.464067 0.853576 0.564190 0.031 Uiso 1 1 calc R U . . .
O22 O 0.32925(15) 0.76509(18) 0.55418(14) 0.0213(6) Uani 1 1 d . U . . .
O24 O 1.08623(17) 0.47378(18) 0.90241(15) 0.0255(7) Uani 1 1 d . U . . .
O26 O 0.41892(17) 0.89295(19) 0.76976(15) 0.0256(7) Uani 1 1 d . U . . .
O28 O 0.52651(17) 0.71832(19) 0.57608(15) 0.0261(7) Uani 1 1 d . U . . .
O30 O -0.34476(17) 0.44386(19) 0.32152(16) 0.0279(8) Uani 1 1 d . U . . .
O32 O -0.30321(17) 1.03009(18) 0.38917(16) 0.0267(7) Uani 1 1 d . U . . .
O34 O -0.30273(18) 1.07070(19) 0.30848(16) 0.0279(8) Uani 1 1 d . U . . .
O36 O 1.03701(18) 1.09471(19) 0.92177(16) 0.0272(7) Uani 1 1 d . U . . .
O38 O -0.24863(17) 0.40661(19) 0.39219(16) 0.0273(8) Uani 1 1 d . U . . .
O19 O 0.57231(17) 0.8011(2) 0.64647(16) 0.0281(7) Uani 1 1 d . U . . .
O5 O 0.58173(17) 0.7848(2) 0.74721(16) 0.0304(7) Uani 1 1 d . U . . .
O21 O 0.34055(18) 0.63733(19) 0.49379(15) 0.0270(7) Uani 1 1 d . U . . .
O11 O 0.50965(18) 0.9011(2) 0.75092(16) 0.0290(7) Uani 1 1 d . U . . .
O23 O 0.24424(17) 0.64002(19) 0.50606(15) 0.0264(7) Uani 1 1 d . U . . .
O3 O 1.03429(17) 1.05418(19) 0.83968(15) 0.0270(7) Uani 1 1 d . U . . .
O25 O 0.24568(18) 0.7956(2) 0.70030(17) 0.0311(7) Uani 1 1 d . U . . .
O13 O 0.17322(17) 0.7427(2) 0.52537(16) 0.0309(8) Uani 1 1 d . U . . .
O27 O 0.19789(18) 0.7128(2) 0.63050(17) 0.0323(8) Uani 1 1 d . U . . .
O7 O 0.3510(2) 0.9116(2) 0.49764(16) 0.0385(9) Uani 1 1 d . U . . .
O29 O 0.2415(2) 0.9006(2) 0.51031(17) 0.0397(9) Uani 1 1 d D U . . .
O15 O 0.1380(2) 0.8429(2) 0.5565(2) 0.0449(11) Uani 1 1 d . U . . .
O31 O 0.56472(19) 0.7637(3) 0.82392(18) 0.0434(10) Uani 1 1 d . U . . .
O2 O 0.3348(3) 0.4913(3) 0.5628(2) 0.0516(12) Uani 1 1 d . U . . .
C1 C -0.2087(3) 0.8734(3) 0.2950(2) 0.0281(10) Uani 1 1 d . U . . .
H1 H -0.193752 0.865980 0.266325 0.034 Uiso 1 1 calc R U . . .
C4 C 0.9368(2) 0.8445(3) 0.9093(2) 0.0249(9) Uani 1 1 d . U . . .
C6 C 0.8134(2) 0.7611(3) 0.8862(2) 0.0223(9) Uani 1 1 d . U . . .
C8 C -0.1864(3) 0.6568(3) 0.3478(2) 0.0266(10) Uani 1 1 d . U . . .
C10 C -0.1981(2) 0.8179(3) 0.3351(2) 0.0230(9) Uani 1 1 d . U . . .
C12 C 0.9365(2) 0.6821(3) 0.9039(2) 0.0236(9) Uani 1 1 d . U . . .
O33 O 0.4319(3) 0.6125(3) 0.7731(2) 0.0661(13) Uani 1 1 d D U . . .
C14 C -0.2619(3) 0.9498(3) 0.3407(2) 0.0254(9) Uani 1 1 d . U . . .
C16 C -0.2536(3) 0.8925(3) 0.3785(2) 0.0278(10) Uani 1 1 d . U . . .
H16 H -0.269786 0.898714 0.406639 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6764(3) 0.7668(3) 0.8293(2) 0.0301(10) Uani 1 1 d . U . . .
C20 C 0.9937(3) 0.5540(3) 0.8825(2) 0.0233(9) Uani 1 1 d . U . . .
C22 C 1.0237(3) 0.4815(3) 0.8750(2) 0.0252(10) Uani 1 1 d . U . . .
C24 C 0.9911(3) 0.9762(3) 0.8897(2) 0.0282(10) Uani 1 1 d . U . . .
C26 C -0.2413(3) 0.9398(3) 0.2974(2) 0.0292(10) Uani 1 1 d . U . . .
H26 H -0.249361 0.977492 0.270037 0.035 Uiso 1 1 calc R U . . .
C28 C 1.0234(3) 1.0473(3) 0.8826(2) 0.0258(10) Uani 1 1 d . U . . .
C30 C -0.2220(3) 0.8264(3) 0.3756(2) 0.0281(10) Uani 1 1 d . U . . .
H30 H -0.216859 0.787162 0.401373 0.034 Uiso 1 1 calc R U . . .
C32 C -0.0669(2) 0.7530(3) 0.3942(2) 0.0265(10) Uani 1 1 d . U . . .
C34 C -0.2508(3) 0.5257(3) 0.3529(3) 0.0312(11) Uani 1 1 d . U . . .
C36 C 0.6013(3) 0.7718(3) 0.7987(2) 0.0310(11) Uani 1 1 d . U . . .
C38 C 0.5731(3) 0.7577(3) 0.6087(2) 0.0306(10) Uani 1 1 d . U . . .
H38 H 0.614354 0.754767 0.604849 0.037 Uiso 1 1 calc R U . . .
C40 C -0.2846(3) 0.4530(3) 0.3555(2) 0.0272(10) Uani 1 1 d . U . . .
C42 C 0.0591(3) 0.7757(3) 0.4786(2) 0.0322(11) Uani 1 1 d . U . . .
C44 C -0.2916(2) 1.0223(3) 0.3463(2) 0.0251(9) Uani 1 1 d . U . . .
C46 C 0.7038(3) 0.7376(3) 0.8820(2) 0.0297(10) Uani 1 1 d . U . . .
H46 H 0.675590 0.719456 0.898632 0.036 Uiso 1 1 calc R U . . .
C48 C 1.0344(3) 0.6076(3) 0.9183(3) 0.0367(13) Uani 1 1 d . U . . .
H48 H 1.081585 0.600592 0.935485 0.044 Uiso 1 1 calc R U . . .
C50 C 0.7732(2) 0.7347(3) 0.9108(2) 0.0279(10) Uani 1 1 d . U . . .
H50 H 0.792543 0.714575 0.947250 0.033 Uiso 1 1 calc R U . . .
C52 C 1.0056(3) 0.6719(3) 0.9290(3) 0.0352(12) Uani 1 1 d . U . . .
H52 H 1.033236 0.708974 0.953529 0.042 Uiso 1 1 calc R U . . .
C53 C 0.2802(3) 0.6214(3) 0.4813(2) 0.0290(10) Uani 1 1 d . U . . .
H53 H 0.259031 0.591604 0.449021 0.035 Uiso 1 1 calc R U . . .
C27 C 0.2001(3) 0.7518(3) 0.6700(3) 0.0328(11) Uani 1 1 d . U . . .
H27 H 0.162151 0.748131 0.678750 0.039 Uiso 1 1 calc R U . . .
C7 C 0.9863(3) 0.9137(3) 0.8580(3) 0.0400(13) Uani 1 1 d . U . . .
H7 H 1.001216 0.915500 0.828898 0.048 Uiso 1 1 calc R U . . .
C29 C 0.1284(3) 0.7892(3) 0.5240(3) 0.0330(11) Uani 1 1 d . U . . .
C15 C 0.8966(3) 0.6295(3) 0.8672(3) 0.0382(13) Uani 1 1 d . U . . .
H15 H 0.849578 0.637138 0.849038 0.046 Uiso 1 1 calc R U . . .
C31 C 0.4752(3) 0.9169(3) 0.7772(2) 0.0278(10) Uani 1 1 d . U . . .
H31 H 0.494563 0.951648 0.806691 0.033 Uiso 1 1 calc R U . . .
C2 C -0.0125(3) 0.7125(3) 0.3966(3) 0.0339(12) Uani 1 1 d . U . . .
H2 H -0.017929 0.676216 0.368827 0.041 Uiso 1 1 calc R U . . .
C33 C 0.0498(3) 0.7234(3) 0.4385(3) 0.0360(12) Uani 1 1 d . U . . .
H33 H 0.086680 0.694322 0.439621 0.043 Uiso 1 1 calc R U . . .
C17 C 0.9599(3) 0.8483(3) 0.8686(3) 0.0369(12) Uani 1 1 d . U . . .
H17 H 0.957802 0.804981 0.847035 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7164(3) 0.7919(4) 0.8040(3) 0.0407(13) Uani 1 1 d . U . . .
H35 H 0.696885 0.810170 0.766975 0.049 Uiso 1 1 calc R U . . .
C9 C -0.2543(3) 0.6466(4) 0.3146(3) 0.0450(15) Uani 1 1 d . U . . .
H9 H -0.279209 0.685068 0.289934 0.054 Uiso 1 1 calc R U . . .
C37 C 0.9392(4) 0.9082(3) 0.9402(3) 0.0470(14) Uani 1 1 d . U . . .
H37 H 0.922333 0.907156 0.968067 0.056 Uiso 1 1 calc R U . . .
O17 O 0.5277(3) 0.6254(3) 0.7529(2) 0.0696(13) Uani 1 1 d D U . . .
C19 C 0.7864(3) 0.7902(4) 0.8332(3) 0.0385(13) Uani 1 1 d . U . . .
H19 H 0.814682 0.808747 0.816721 0.046 Uiso 1 1 calc R U . . .
C39 C -0.2856(3) 0.5798(3) 0.3175(3) 0.0413(14) Uani 1 1 d . U . . .
H39 H -0.331727 0.572414 0.294480 0.050 Uiso 1 1 calc R U . . .
C5 C 0.9257(3) 0.5644(3) 0.8566(3) 0.0396(14) Uani 1 1 d . U . . .
H5 H 0.898307 0.527662 0.831564 0.048 Uiso 1 1 calc R U . . .
C41 C 0.9668(4) 0.9740(3) 0.9297(3) 0.0476(14) Uani 1 1 d . U . . .
H41 H 0.968633 1.017759 0.950717 0.057 Uiso 1 1 calc R U . . .
C21 C -0.0576(3) 0.8058(4) 0.4354(3) 0.0541(18) Uani 1 1 d . U . . .
H21 H -0.094682 0.834065 0.434842 0.065 Uiso 1 1 calc R U . . .
C43 C -0.1850(3) 0.5367(4) 0.3869(4) 0.075(2) Uani 1 1 d . U . . .
H43 H -0.161146 0.498906 0.412720 0.090 Uiso 1 1 calc R U . . .
C11 C 0.0055(3) 0.8176(4) 0.4772(3) 0.0585(19) Uani 1 1 d . U . . .
H11 H 0.011792 0.854461 0.504806 0.070 Uiso 1 1 calc R U . . .
N1 N 0.3440(5) 0.3831(5) 0.5201(4) 0.103(2) Uani 1 1 d . U . . .
C45 C -0.1524(3) 0.6025(4) 0.3842(4) 0.069(2) Uani 1 1 d . U . . .
H45 H -0.106421 0.609362 0.407908 0.083 Uiso 1 1 calc R U . . .
C23 C 0.3467(6) 0.4589(6) 0.5279(5) 0.088(2) Uani 1 1 d . U . . .
H23 H 0.358948 0.488503 0.503659 0.106 Uiso 1 1 calc R U . . .
C47 C 0.3299(9) 0.3382(9) 0.5630(7) 0.148(5) Uani 1 1 d . U . . .
H47A H 0.347705 0.364979 0.598495 0.222 Uiso 1 1 calc R U . . .
H47B H 0.351517 0.289025 0.567747 0.222 Uiso 1 1 calc R U . . .
H47C H 0.281404 0.331520 0.550535 0.222 Uiso 1 1 calc R U . . .
C3 C 0.3677(8) 0.3502(8) 0.4790(6) 0.134(5) Uani 1 1 d . U . . .
H3A H 0.365730 0.388572 0.451799 0.201 Uiso 1 1 calc R U . . .
H3B H 0.338797 0.308045 0.459847 0.201 Uiso 1 1 calc R U . . .
H3C H 0.413942 0.332693 0.498407 0.201 Uiso 1 1 calc R U . . .
O35 O 0.1437(6) 0.9501(9) 0.4542(6) 0.054(3) Uani 0.32 1 d D U P A 1
C49 C 0.1938(6) 0.9448(9) 0.5011(7) 0.039(3) Uani 0.32 1 d D U P A 1
H49 H 0.194842 0.976106 0.530488 0.047 Uiso 0.32 1 calc R U P A 1
C25 C 0.5016(4) 0.6122(6) 0.7938(5) 0.099(2) Uani 1 1 d D U . . .
H25 H 0.529508 0.604020 0.831797 0.118 Uiso 1 1 calc R U . . .
C51 C 0.2044(16) 0.943(2) 0.4746(12) 0.048(4) Uani 0.18 1 d D U P A 2
H51 H 0.165812 0.957348 0.480210 0.057 Uiso 0.18 1 calc R U P A 2
O9 O 0.2073(17) 0.9707(18) 0.4307(11) 0.073(5) Uani 0.18 1 d D U P A 2
C13 C 0.4022(8) 0.9399(8) 0.4909(6) 0.055(2) Uani 0.5 1 d . U P B 2
H13 H 0.390755 0.977075 0.462796 0.066 Uiso 0.5 1 calc R U P B 2
O37 O 0.4807(6) 0.9233(5) 0.5215(4) 0.055(2) Uani 0.5 1 d . U P B 2
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'
N N 0.0311 0.0180 '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_
_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
Zr3 Zr1 Zr6 89.458(13) . . ?
Zr2 Zr1 Zr6 60.124(12) . . ?
Zr2 Zr1 Zr3 59.069(11) . . ?
Zr5 Zr1 Zr6 59.336(11) . . ?
Zr5 Zr1 Zr3 60.393(11) . . ?
Zr5 Zr1 Zr2 89.614(14) . . ?
O1 Zr1 Zr6 31.01(9) . . ?
O1 Zr1 Zr3 81.12(9) . . ?
O1 Zr1 Zr2 81.09(10) . . ?
O1 Zr1 Zr5 30.89(9) . . ?
O1 Zr1 O8 69.92(12) . . ?
O1 Zr1 O10 142.89(13) . 4_676 ?
O1 Zr1 O14 70.91(12) . . ?
O1 Zr1 O26 83.08(13) . . ?
O1 Zr1 O34 84.82(13) . 3_576 ?
O1 Zr1 O25 142.49(14) . . ?
O4 Zr1 Zr6 84.10(10) . . ?
O4 Zr1 Zr3 31.15(9) . . ?
O4 Zr1 Zr2 32.49(10) . . ?
O4 Zr1 Zr5 83.63(9) . . ?
O4 Zr1 O1 92.18(13) . . ?
O4 Zr1 O8 70.40(12) . . ?
O4 Zr1 O10 90.15(13) . 4_676 ?
O4 Zr1 O14 69.75(12) . . ?
O4 Zr1 O26 144.74(13) . . ?
O4 Zr1 O34 142.56(14) . 3_576 ?
O4 Zr1 O25 83.36(13) . . ?
O8 Zr1 Zr6 39.21(8) . . ?
O8 Zr1 Zr3 93.84(8) . . ?
O8 Zr1 Zr2 37.94(8) . . ?
O8 Zr1 Zr5 94.89(8) . . ?
O10 Zr1 Zr6 170.89(9) 4_676 . ?
O10 Zr1 Zr3 82.00(9) 4_676 . ?
O10 Zr1 Zr2 117.05(9) 4_676 . ?
O10 Zr1 Zr5 113.09(9) 4_676 . ?
O10 Zr1 O8 144.16(12) 4_676 . ?
O10 Zr1 O14 75.28(12) 4_676 . ?
O10 Zr1 O26 74.09(13) 4_676 . ?
O10 Zr1 O34 114.23(13) 4_676 3_576 ?
O10 Zr1 O25 74.54(14) 4_676 . ?
O14 Zr1 Zr6 96.06(8) . . ?
O14 Zr1 Zr3 38.60(8) . . ?
O14 Zr1 Zr2 94.85(9) . . ?
O14 Zr1 Zr5 40.26(8) . . ?
O14 Zr1 O8 121.67(12) . . ?
O26 Zr1 Zr6 106.87(9) . . ?
O26 Zr1 Zr3 114.01(9) . . ?
O26 Zr1 Zr2 163.57(9) . . ?
O26 Zr1 Zr5 74.46(9) . . ?
O26 Zr1 O8 137.67(12) . . ?
O26 Zr1 O14 75.73(12) . . ?
O34 Zr1 Zr6 74.28(10) 3_576 . ?
O34 Zr1 Zr3 163.74(10) 3_576 . ?
O34 Zr1 Zr2 110.72(10) 3_576 . ?
O34 Zr1 Zr5 109.53(10) 3_576 . ?
O34 Zr1 O8 73.57(13) 3_576 . ?
O34 Zr1 O14 141.56(13) 3_576 . ?
O34 Zr1 O26 72.03(13) 3_576 . ?
O34 Zr1 O25 76.97(14) 3_576 . ?
O25 Zr1 Zr6 111.63(10) . . ?
O25 Zr1 Zr3 109.84(10) . . ?
O25 Zr1 Zr2 75.32(10) . . ?
O25 Zr1 Zr5 164.93(11) . . ?
O25 Zr1 O8 73.54(13) . . ?
O25 Zr1 O14 139.10(13) . . ?
O25 Zr1 O26 120.60(14) . . ?
Zr3 Zr4 Zr6 90.638(14) . . ?
Zr3 Zr4 Zr2 59.927(12) . . ?
Zr3 Zr4 Zr5 61.308(12) . . ?
Zr2 Zr4 Zr6 60.215(11) . . ?
Zr5 Zr4 Zr6 59.454(11) . . ?
Zr5 Zr4 Zr2 90.144(13) . . ?
O6 Zr4 Zr6 95.05(8) . . ?
O6 Zr4 Zr3 38.88(9) . . ?
O6 Zr4 Zr2 37.91(8) . . ?
O6 Zr4 Zr5 96.30(9) . . ?
O6 Zr4 O20 123.50(12) . . ?
O6 Zr4 O28 136.45(12) . . ?
O6 Zr4 O21 71.51(13) . . ?
O12 Zr4 Zr6 90.14(9) 4_575 . ?
O12 Zr4 Zr3 177.14(9) 4_575 . ?
O12 Zr4 Zr2 122.76(9) 4_575 . ?
O12 Zr4 Zr5 116.90(9) 4_575 . ?
O12 Zr4 O6 143.74(13) 4_575 . ?
O12 Zr4 O20 80.25(13) 4_575 . ?
O12 Zr4 O28 71.33(13) 4_575 . ?
O12 Zr4 O36 105.41(13) 4_575 2_646 ?
O12 Zr4 O21 72.97(13) 4_575 . ?
O16 Zr4 Zr6 83.73(9) . . ?
O16 Zr4 Zr3 33.67(9) . . ?
O16 Zr4 Zr2 84.56(9) . . ?
O16 Zr4 Zr5 32.26(9) . . ?
O16 Zr4 O6 72.47(13) . . ?
O16 Zr4 O12 143.79(13) . 4_575 ?
O16 Zr4 O20 73.12(12) . . ?
O16 Zr4 O22 97.00(13) . . ?
O16 Zr4 O28 78.55(13) . . ?
O16 Zr4 O36 82.52(13) . 2_646 ?
O16 Zr4 O21 142.40(13) . . ?
O20 Zr4 Zr6 37.84(8) . . ?
O20 Zr4 Zr3 98.72(9) . . ?
O20 Zr4 Zr2 95.77(8) . . ?
O20 Zr4 Zr5 40.86(9) . . ?
O20 Zr4 O28 75.76(12) . . ?
O20 Zr4 O21 138.08(12) . . ?
O22 Zr4 Zr6 31.99(9) . . ?
O22 Zr4 Zr3 85.80(10) . . ?
O22 Zr4 Zr2 33.70(9) . . ?
O22 Zr4 Zr5 84.31(9) . . ?
O22 Zr4 O6 71.61(12) . . ?
O22 Zr4 O12 96.30(13) . 4_575 ?
O22 Zr4 O20 69.77(12) . . ?
O22 Zr4 O28 144.95(12) . . ?
O22 Zr4 O36 143.59(13) . 2_646 ?
O22 Zr4 O21 81.62(13) . . ?
O28 Zr4 Zr6 113.51(9) . . ?
O28 Zr4 Zr3 105.85(9) . . ?
O28 Zr4 Zr2 162.68(9) . . ?
O28 Zr4 Zr5 73.51(9) . . ?
O36 Zr4 Zr6 164.33(10) 2_646 . ?
O36 Zr4 Zr3 73.74(10) 2_646 . ?
O36 Zr4 Zr2 110.84(10) 2_646 . ?
O36 Zr4 Zr5 110.14(10) 2_646 . ?
O36 Zr4 O6 73.64(13) 2_646 . ?
O36 Zr4 O20 141.90(13) 2_646 . ?
O36 Zr4 O28 70.93(13) 2_646 . ?
O36 Zr4 O21 77.41(13) 2_646 . ?
O21 Zr4 Zr6 109.77(9) . . ?
O21 Zr4 Zr3 109.32(9) . . ?
O21 Zr4 Zr2 73.61(9) . . ?
O21 Zr4 Zr5 163.73(9) . . ?
O21 Zr4 O28 122.75(13) . . ?
Zr1 Zr6 Zr4 89.050(13) . . ?
Zr2 Zr6 Zr1 59.635(11) . . ?
Zr2 Zr6 Zr4 59.318(11) . . ?
Zr5 Zr6 Zr1 60.002(12) . . ?
Zr5 Zr6 Zr4 59.620(11) . . ?
Zr5 Zr6 Zr2 89.715(13) . . ?
O1 Zr6 Zr1 30.84(9) . . ?
O1 Zr6 Zr4 80.61(9) . . ?
O1 Zr6 Zr2 80.53(9) . . ?
O1 Zr6 Zr5 31.67(9) . . ?
O1 Zr6 O8 71.25(12) . . ?
O1 Zr6 O20 72.39(13) . . ?
O1 Zr6 O22 92.96(13) . . ?
O1 Zr6 O24 80.11(13) . 2_656 ?
O1 Zr6 O32 81.72(13) . 3_576 ?
O1 Zr6 O7 143.09(15) . . ?
O1 Zr6 O29 145.94(15) . . ?
O8 Zr6 Zr1 40.70(9) . . ?
O8 Zr6 Zr4 93.93(8) . . ?
O8 Zr6 Zr2 37.20(8) . . ?
O8 Zr6 Zr5 96.89(8) . . ?
O20 Zr6 Zr1 97.14(9) . . ?
O20 Zr6 Zr4 37.49(8) . . ?
O20 Zr6 Zr2 94.56(8) . . ?
O20 Zr6 Zr5 41.06(9) . . ?
O20 Zr6 O8 122.85(12) . . ?
O22 Zr6 Zr1 84.65(10) . . ?
O22 Zr6 Zr4 32.09(9) . . ?
O22 Zr6 Zr2 32.82(9) . . ?
O22 Zr6 Zr5 84.55(9) . . ?
O22 Zr6 O8 70.00(12) . . ?
O22 Zr6 O20 69.52(12) . . ?
O22 Zr6 O24 144.58(13) . 2_656 ?
O22 Zr6 O32 142.79(13) . 3_576 ?
O22 Zr6 O7 93.60(14) . . ?
O22 Zr6 O29 89.10(14) . . ?
O24 Zr6 Zr1 104.04(10) 2_656 . ?
O24 Zr6 Zr4 112.79(9) 2_656 . ?
O24 Zr6 Zr2 160.13(9) 2_656 . ?
O24 Zr6 Zr5 71.35(9) 2_656 . ?
O24 Zr6 O8 136.84(13) 2_656 . ?
O24 Zr6 O20 75.31(12) 2_656 . ?
O32 Zr6 Zr1 72.00(10) 3_576 . ?
O32 Zr6 Zr4 160.90(10) 3_576 . ?
O32 Zr6 Zr2 110.46(9) 3_576 . ?
O32 Zr6 Zr5 106.80(10) 3_576 . ?
O32 Zr6 O8 73.45(12) 3_576 . ?
O32 Zr6 O20 140.36(13) 3_576 . ?
O32 Zr6 O24 70.98(13) 3_576 2_656 ?
O32 Zr6 O7 112.66(14) 3_576 . ?
O7 Zr6 Zr1 173.17(12) . . ?
O7 Zr6 Zr4 86.01(11) . . ?
O7 Zr6 Zr2 121.07(11) . . ?
O7 Zr6 Zr5 113.30(12) . . ?
O7 Zr6 O8 144.36(14) . . ?
O7 Zr6 O20 76.08(14) . . ?
O7 Zr6 O24 73.69(14) . 2_656 ?
O29 Zr6 Zr1 116.03(12) . . ?
O29 Zr6 Zr4 115.60(11) . . ?
O29 Zr6 Zr2 83.07(12) . . ?
O29 Zr6 Zr5 172.77(12) . . ?
O29 Zr6 O8 77.63(15) . . ?
O29 Zr6 O20 138.84(14) . . ?
O29 Zr6 O24 115.87(15) . 2_656 ?
O29 Zr6 O32 76.38(15) . 3_576 ?
O29 Zr6 O7 70.47(16) . . ?
Zr1 Zr3 Zr5 59.680(11) . . ?
Zr4 Zr3 Zr1 90.852(13) . . ?
Zr4 Zr3 Zr2 60.833(12) . . ?
Zr4 Zr3 Zr5 60.055(12) . . ?
Zr2 Zr3 Zr1 60.361(11) . . ?
Zr2 Zr3 Zr5 89.944(13) . . ?
O4 Zr3 Zr1 30.87(9) . . ?
O4 Zr3 Zr4 85.55(10) . . ?
O4 Zr3 Zr2 33.89(10) . . ?
O4 Zr3 Zr5 82.75(9) . . ?
O4 Zr3 O6 72.30(13) . . ?
O4 Zr3 O14 70.62(12) . . ?
O4 Zr3 O16 95.87(13) . . ?
O4 Zr3 O30 81.11(12) . 3_566 ?
O4 Zr3 O3 145.47(13) . 2_646 ?
O4 Zr3 O33 97.45(19) . . ?
O4 Zr3 O17 144.66(18) . . ?
O6 Zr3 Zr1 95.50(8) . . ?
O6 Zr3 Zr4 39.21(8) . . ?
O6 Zr3 Zr2 38.46(8) . . ?
O6 Zr3 Zr5 95.41(8) . . ?
O6 Zr3 O14 123.66(12) . . ?
O6 Zr3 O30 73.96(13) . 3_566 ?
O6 Zr3 O3 74.77(13) . 2_646 ?
O6 Zr3 O33 145.94(17) . . ?
O6 Zr3 O17 140.20(19) . . ?
O14 Zr3 Zr1 39.76(8) . . ?
O14 Zr3 Zr4 97.05(9) . . ?
O14 Zr3 Zr2 97.18(8) . . ?
O14 Zr3 Zr5 39.48(9) . . ?
O14 Zr3 O30 137.14(13) . 3_566 ?
O14 Zr3 O17 76.82(16) . . ?
O16 Zr3 Zr1 83.73(9) . . ?
O16 Zr3 Zr4 33.45(10) . . ?
O16 Zr3 Zr2 85.21(9) . . ?
O16 Zr3 Zr5 31.30(9) . . ?
O16 Zr3 O6 72.57(13) . . ?
O16 Zr3 O14 70.77(13) . . ?
O16 Zr3 O30 145.65(14) . 3_566 ?
O16 Zr3 O3 83.89(13) . 2_646 ?
O16 Zr3 O33 141.48(17) . . ?
O16 Zr3 O17 85.90(19) . . ?
O30 Zr3 Zr1 107.06(9) 3_566 . ?
O30 Zr3 Zr4 112.50(10) 3_566 . ?
O30 Zr3 Zr2 73.26(9) 3_566 . ?
O30 Zr3 Zr5 162.77(9) 3_566 . ?
O30 Zr3 O17 116.12(18) 3_566 . ?
O3 Zr3 Zr1 166.12(10) 2_646 . ?
O3 Zr3 Zr4 75.34(9) 2_646 . ?
O3 Zr3 Zr2 112.28(10) 2_646 . ?
O3 Zr3 Zr5 110.63(9) 2_646 . ?
O3 Zr3 O14 139.27(12) 2_646 . ?
O3 Zr3 O30 80.13(13) 2_646 3_566 ?
O3 Zr3 O33 104.07(18) 2_646 . ?
O3 Zr3 O17 69.87(18) 2_646 . ?
O33 Zr3 Zr1 89.55(15) . . ?
O33 Zr3 Zr4 174.72(15) . . ?
O33 Zr3 Zr2 123.66(16) . . ?
O33 Zr3 Zr5 115.88(14) . . ?
O33 Zr3 O14 79.95(16) . . ?
O33 Zr3 O30 72.36(17) . 3_566 ?
O33 Zr3 O17 63.0(2) . . ?
O17 Zr3 Zr1 115.39(14) . . ?
O17 Zr3 Zr4 112.20(17) . . ?
O17 Zr3 Zr2 170.55(16) . . ?
O17 Zr3 Zr5 80.78(15) . . ?
Zr1 Zr2 Zr6 60.241(11) . . ?
Zr4 Zr2 Zr1 90.058(13) . . ?
Zr4 Zr2 Zr6 60.467(11) . . ?
Zr3 Zr2 Zr1 60.570(12) . . ?
Zr3 Zr2 Zr4 59.240(12) . . ?
Zr3 Zr2 Zr6 90.388(13) . . ?
O4 Zr2 Zr1 31.57(8) . . ?
O4 Zr2 Zr4 83.59(9) . . ?
O4 Zr2 Zr6 83.49(8) . . ?
O4 Zr2 Zr3 33.23(9) . . ?
O4 Zr2 O6 71.50(13) . . ?
O4 Zr2 O8 72.36(12) . . ?
O4 Zr2 O22 96.19(13) . . ?
O4 Zr2 O38 84.22(13) . 3_566 ?
O4 Zr2 O23 143.81(12) . . ?
O4 Zr2 O13 143.82(14) . . ?
O4 Zr2 O27 77.04(13) . . ?
O6 Zr2 Zr1 95.57(9) . . ?
O6 Zr2 Zr4 38.09(9) . . ?
O6 Zr2 Zr6 95.46(8) . . ?
O6 Zr2 Zr3 38.32(10) . . ?
O6 Zr2 O23 73.54(13) . . ?
O6 Zr2 O27 133.52(13) . . ?
O8 Zr2 Zr1 40.82(9) . . ?
O8 Zr2 Zr4 96.30(8) . . ?
O8 Zr2 Zr6 38.53(9) . . ?
O8 Zr2 Zr3 97.93(9) . . ?
O8 Zr2 O6 123.50(12) . . ?
O8 Zr2 O23 137.59(13) . . ?
O8 Zr2 O27 75.70(13) . . ?
O22 Zr2 Zr1 84.90(9) . . ?
O22 Zr2 Zr4 33.40(9) . . ?
O22 Zr2 Zr6 32.43(9) . . ?
O22 Zr2 Zr3 84.92(9) . . ?
O22 Zr2 O6 71.49(12) . . ?
O22 Zr2 O8 70.95(12) . . ?
O22 Zr2 O38 142.78(13) . 3_566 ?
O22 Zr2 O23 81.24(13) . . ?
O22 Zr2 O13 97.56(14) . . ?
O22 Zr2 O27 146.42(13) . . ?
O38 Zr2 Zr1 110.77(10) 3_566 . ?
O38 Zr2 Zr4 110.63(9) 3_566 . ?
O38 Zr2 Zr6 165.60(10) 3_566 . ?
O38 Zr2 Zr3 75.21(9) 3_566 . ?
O38 Zr2 O6 73.47(12) 3_566 . ?
O38 Zr2 O8 142.01(14) 3_566 . ?
O38 Zr2 O23 77.20(14) 3_566 . ?
O38 Zr2 O27 70.05(13) 3_566 . ?
O23 Zr2 Zr1 164.52(9) . . ?
O23 Zr2 Zr4 74.57(9) . . ?
O23 Zr2 Zr6 109.00(9) . . ?
O23 Zr2 Zr3 111.08(9) . . ?
O23 Zr2 O27 123.31(13) . . ?
O13 Zr2 Zr1 117.32(10) . . ?
O13 Zr2 Zr4 123.90(11) . . ?
O13 Zr2 Zr6 90.55(10) . . ?
O13 Zr2 Zr3 176.67(11) . . ?
O13 Zr2 O6 144.68(14) . . ?
O13 Zr2 O8 80.85(13) . . ?
O13 Zr2 O38 103.82(14) . 3_566 ?
O13 Zr2 O23 71.60(13) . . ?
O13 Zr2 O27 73.04(15) . . ?
O27 Zr2 Zr1 72.16(10) . . ?
O27 Zr2 Zr4 160.48(10) . . ?
O27 Zr2 Zr6 114.19(10) . . ?
O27 Zr2 Zr3 103.67(10) . . ?
Zr1 Zr5 Zr3 59.927(11) . . ?
Zr4 Zr5 Zr1 90.163(13) . . ?
Zr4 Zr5 Zr3 58.637(12) . . ?
Zr6 Zr5 Zr1 60.662(12) . . ?
Zr6 Zr5 Zr4 60.925(11) . . ?
Zr6 Zr5 Zr3 89.949(13) . . ?
O1 Zr5 Zr1 31.12(9) . . ?
O1 Zr5 Zr4 82.07(10) . . ?
O1 Zr5 Zr6 32.08(10) . . ?
O1 Zr5 Zr3 80.86(9) . . ?
O1 Zr5 O14 71.08(12) . . ?
O1 Zr5 O16 92.91(13) . . ?
O1 Zr5 O18 87.43(13) . 2_656 ?
O1 Zr5 O20 71.13(12) . . ?
O1 Zr5 O19 143.50(13) . . ?
O1 Zr5 O5 143.57(14) . . ?
O1 Zr5 O11 80.03(13) . . ?
O14 Zr5 Zr1 40.21(8) . . ?
O14 Zr5 Zr4 94.55(8) . . ?
O14 Zr5 Zr6 97.28(8) . . ?
O14 Zr5 Zr3 38.29(8) . . ?
O14 Zr5 O20 122.63(12) . . ?
O16 Zr5 Zr1 84.01(9) . . ?
O16 Zr5 Zr4 32.11(10) . . ?
O16 Zr5 Zr6 84.97(9) . . ?
O16 Zr5 Zr3 31.36(9) . . ?
O16 Zr5 O14 69.63(13) . . ?
O16 Zr5 O18 142.57(14) . 2_656 ?
O16 Zr5 O20 70.93(12) . . ?
O16 Zr5 O19 82.51(13) . . ?
O16 Zr5 O5 95.33(14) . . ?
O16 Zr5 O11 145.97(13) . . ?
O18 Zr5 Zr1 112.33(9) 2_656 . ?
O18 Zr5 Zr4 111.60(10) 2_656 . ?
O18 Zr5 Zr6 75.70(9) 2_656 . ?
O18 Zr5 Zr3 165.59(9) 2_656 . ?
O18 Zr5 O14 143.64(13) 2_656 . ?
O18 Zr5 O20 73.86(12) 2_656 . ?
O18 Zr5 O19 75.50(13) 2_656 . ?
O18 Zr5 O11 70.84(14) 2_656 . ?
O20 Zr5 Zr1 96.25(8) . . ?
O20 Zr5 Zr4 38.84(8) . . ?
O20 Zr5 Zr6 39.39(8) . . ?
O20 Zr5 Zr3 94.29(8) . . ?
O19 Zr5 Zr1 165.03(10) . . ?
O19 Zr5 Zr4 74.95(10) . . ?
O19 Zr5 Zr6 111.51(9) . . ?
O19 Zr5 Zr3 109.41(9) . . ?
O19 Zr5 O14 137.83(12) . . ?
O19 Zr5 O20 73.18(12) . . ?
O19 Zr5 O11 122.18(13) . . ?
O5 Zr5 Zr1 114.97(10) . . ?
O5 Zr5 Zr4 120.97(11) . . ?
O5 Zr5 Zr6 175.59(10) . . ?
O5 Zr5 Zr3 88.05(10) . . ?
O5 Zr5 O14 78.74(13) . . ?
O5 Zr5 O18 106.35(14) . 2_656 ?
O5 Zr5 O20 144.72(13) . . ?
O5 Zr5 O19 72.88(14) . . ?
O5 Zr5 O11 73.42(14) . . ?
O11 Zr5 Zr1 72.78(9) . . ?
O11 Zr5 Zr4 161.82(9) . . ?
O11 Zr5 Zr6 103.93(10) . . ?
O11 Zr5 Zr3 114.86(9) . . ?
O11 Zr5 O14 76.64(12) . . ?
O11 Zr5 O20 134.88(12) . . ?
O12 P1 C4 111.6(2) . . ?
O12 P1 C6 110.4(2) . . ?
O12 P1 C12 109.7(2) . . ?
C6 P1 C4 108.6(2) . . ?
C12 P1 C4 108.0(2) . . ?
C12 P1 C6 108.4(2) . . ?
O10 P2 C8 111.3(2) . . ?
O10 P2 C10 110.9(2) . . ?
O10 P2 C32 110.0(2) . . ?
C8 P2 C32 109.8(2) . . ?
C10 P2 C8 107.7(2) . . ?
C10 P2 C32 107.0(2) . . ?
Zr1 O1 Zr6 118.16(16) . . ?
Zr5 O1 Zr1 117.99(15) . . ?
Zr5 O1 Zr6 116.25(16) . . ?
Zr1 O4 Zr3 117.98(15) . . ?
Zr1 O4 Zr2 115.95(15) . . ?
Zr3 O4 Zr2 112.88(15) . . ?
Zr4 O6 H6 115.3 . . ?
Zr3 O6 Zr4 101.92(13) . . ?
Zr3 O6 Zr2 103.21(14) . . ?
Zr3 O6 H6 115.3 . . ?
Zr2 O6 Zr4 104.00(14) . . ?
Zr2 O6 H6 115.3 . . ?
Zr1 O8 H8 116.3 . . ?
Zr6 O8 Zr1 100.09(12) . . ?
Zr6 O8 H8 116.3 . . ?
Zr2 O8 Zr1 101.24(13) . . ?
Zr2 O8 Zr6 104.27(14) . . ?
Zr2 O8 H8 116.3 . . ?
P2 O10 Zr1 154.1(2) . 4_575 ?
P1 O12 Zr4 153.5(2) . 4_676 ?
Zr1 O14 Zr5 99.53(12) . . ?
Zr1 O14 H14 116.9 . . ?
Zr3 O14 Zr1 101.64(12) . . ?
Zr3 O14 Zr5 102.23(13) . . ?
Zr3 O14 H14 116.9 . . ?
Zr5 O14 H14 116.9 . . ?
Zr4 O16 Zr3 112.88(15) . . ?
Zr4 O16 Zr5 115.63(15) . . ?
Zr5 O16 Zr3 117.35(16) . . ?
C22 O18 Zr5 130.4(3) . 2_646 ?
Zr4 O20 Zr6 104.67(13) . . ?
Zr4 O20 Zr5 100.30(13) . . ?
Zr4 O20 H20 116.6 . . ?
Zr6 O20 Zr5 99.54(13) . . ?
Zr6 O20 H20 116.6 . . ?
Zr5 O20 H20 116.6 . . ?
Zr4 O22 Zr2 112.90(15) . . ?
Zr6 O22 Zr4 115.92(14) . . ?
Zr6 O22 Zr2 114.75(15) . . ?
C22 O24 Zr6 135.6(3) . 2_646 ?
C31 O26 Zr1 131.5(3) . . ?
C38 O28 Zr4 131.5(3) . . ?
C40 O30 Zr3 132.4(3) . 3_566 ?
C44 O32 Zr6 135.2(3) . 3_576 ?
C44 O34 Zr1 132.4(3) . 3_576 ?
C28 O36 Zr4 133.3(3) . 2_656 ?
C40 O38 Zr2 132.2(3) . 3_566 ?
C38 O19 Zr5 131.1(3) . . ?
C36 O5 Zr5 138.5(3) . . ?
C53 O21 Zr4 132.5(3) . . ?
C31 O11 Zr5 132.6(3) . . ?
C53 O23 Zr2 131.0(3) . . ?
C28 O3 Zr3 130.8(3) . 2_656 ?
C27 O25 Zr1 130.8(4) . . ?
C29 O13 Zr2 136.6(4) . . ?
C27 O27 Zr2 131.4(3) . . ?
C13 O7 Zr6 129.3(7) . . ?
C49 O29 Zr6 138.8(8) . . ?
C51 O29 Zr6 148.5(19) . . ?
C10 C1 H1 120.1 . . ?
C26 C1 H1 120.1 . . ?
C26 C1 C10 119.8(5) . . ?
C17 C4 P1 123.4(4) . . ?
C17 C4 C37 119.0(5) . . ?
C37 C4 P1 117.5(4) . . ?
C50 C6 P1 118.6(4) . . ?
C50 C6 C19 121.3(5) . . ?
C19 C6 P1 120.1(4) . . ?
C9 C8 P2 117.8(4) . . ?
C45 C8 P2 122.8(4) . . ?
C45 C8 C9 119.2(5) . . ?
C1 C10 P2 118.8(4) . . ?
C30 C10 P2 120.2(4) . . ?
C30 C10 C1 120.8(5) . . ?
C52 C12 P1 117.6(4) . . ?
C15 C12 P1 122.2(4) . . ?
C15 C12 C52 120.0(5) . . ?
C25 O33 Zr3 93.1(5) . . ?
C16 C14 C26 120.1(5) . . ?
C16 C14 C44 120.3(5) . . ?
C26 C14 C44 119.6(5) . . ?
C14 C16 H16 119.7 . . ?
C30 C16 C14 120.6(5) . . ?
C30 C16 H16 119.7 . . ?
C46 C18 C36 119.6(5) . . ?
C46 C18 C35 121.1(5) . . ?
C35 C18 C36 119.4(5) . . ?
C48 C20 C22 119.5(5) . . ?
C5 C20 C22 119.7(5) . . ?
C5 C20 C48 120.7(5) . . ?
O18 C22 O24 125.5(5) . . ?
O18 C22 C20 117.9(4) . . ?
O24 C22 C20 116.6(4) . . ?
C7 C24 C28 122.3(5) . . ?
C41 C24 C28 118.2(5) . . ?
C41 C24 C7 119.5(5) . . ?
C1 C26 C14 119.0(5) . . ?
C1 C26 H26 120.5 . . ?
C14 C26 H26 120.5 . . ?
O36 C28 C24 115.3(5) . . ?
O3 C28 O36 126.8(4) . . ?
O3 C28 C24 117.8(5) . . ?
C10 C30 C16 119.5(5) . . ?
C10 C30 H30 120.3 . . ?
C16 C30 H30 120.3 . . ?
C2 C32 P2 119.3(4) . . ?
C2 C32 C21 118.3(5) . . ?
C21 C32 P2 122.4(4) . . ?
C39 C34 C40 120.0(5) . . ?
C39 C34 C43 120.0(5) . . ?
C43 C34 C40 119.9(5) . . ?
O5 C36 C18 113.7(5) . . ?
O31 C36 O5 125.9(5) . . ?
O31 C36 C18 120.4(5) . . ?
O28 C38 O19 128.2(5) . . ?
O28 C38 H38 115.9 . . ?
O19 C38 H38 115.9 . . ?
O30 C40 O38 126.6(5) . . ?
O30 C40 C34 117.8(5) . . ?
O38 C40 C34 115.6(5) . . ?
C33 C42 C29 120.5(5) . . ?
C33 C42 C11 119.7(5) . . ?
C11 C42 C29 119.8(5) . . ?
O32 C44 O34 126.0(5) . . ?
O32 C44 C14 116.2(5) . . ?
O34 C44 C14 117.8(5) . . ?
C18 C46 H46 120.2 . . ?
C18 C46 C50 119.7(5) . . ?
C50 C46 H46 120.2 . . ?
C20 C48 H48 120.3 . . ?
C20 C48 C52 119.5(5) . . ?
C52 C48 H48 120.3 . . ?
C6 C50 C46 119.5(5) . . ?
C6 C50 H50 120.3 . . ?
C46 C50 H50 120.3 . . ?
C12 C52 C48 120.2(5) . . ?
C12 C52 H52 119.9 . . ?
C48 C52 H52 119.9 . . ?
O21 C53 O23 128.2(5) . . ?
O21 C53 H53 115.9 . . ?
O23 C53 H53 115.9 . . ?
O25 C27 H27 115.4 . . ?
O27 C27 O25 129.2(5) . . ?
O27 C27 H27 115.4 . . ?
C24 C7 H7 120.1 . . ?
C24 C7 C17 119.9(6) . . ?
C17 C7 H7 120.1 . . ?
O13 C29 C42 115.2(5) . . ?
O15 C29 O13 124.9(5) . . ?
O15 C29 C42 119.9(5) . . ?
C12 C15 H15 120.1 . . ?
C12 C15 C5 119.7(5) . . ?
C5 C15 H15 120.1 . . ?
O26 C31 O11 128.3(5) . . ?
O26 C31 H31 115.9 . . ?
O11 C31 H31 115.9 . . ?
C32 C2 H2 119.4 . . ?
C32 C2 C33 121.2(5) . . ?
C33 C2 H2 119.4 . . ?
C42 C33 C2 120.5(5) . . ?
C42 C33 H33 119.7 . . ?
C2 C33 H33 119.7 . . ?
C4 C17 C7 121.4(5) . . ?
C4 C17 H17 119.3 . . ?
C7 C17 H17 119.3 . . ?
C18 C35 H35 120.3 . . ?
C18 C35 C19 119.5(6) . . ?
C19 C35 H35 120.3 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C39 119.9(5) . . ?
C39 C9 H9 120.1 . . ?
C4 C37 H37 120.4 . . ?
C4 C37 C41 119.2(6) . . ?
C41 C37 H37 120.4 . . ?
C25 O17 Zr3 89.0(5) . . ?
C6 C19 C35 119.0(5) . . ?
C6 C19 H19 120.5 . . ?
C35 C19 H19 120.5 . . ?
C34 C39 C9 120.2(5) . . ?
C34 C39 H39 119.9 . . ?
C9 C39 H39 119.9 . . ?
C20 C5 C15 119.9(5) . . ?
C20 C5 H5 120.0 . . ?
C15 C5 H5 120.0 . . ?
C24 C41 C37 120.9(6) . . ?
C24 C41 H41 119.5 . . ?
C37 C41 H41 119.5 . . ?
C32 C21 H21 119.8 . . ?
C11 C21 C32 120.4(6) . . ?
C11 C21 H21 119.8 . . ?
C34 C43 H43 119.6 . . ?
C34 C43 C45 120.9(6) . . ?
C45 C43 H43 119.6 . . ?
C42 C11 C21 119.8(6) . . ?
C42 C11 H11 120.1 . . ?
C21 C11 H11 120.1 . . ?
C23 N1 C47 114.8(10) . . ?
C23 N1 C3 119.3(11) . . ?
C3 N1 C47 124.7(11) . . ?
C8 C45 C43 119.8(6) . . ?
C8 C45 H45 120.1 . . ?
C43 C45 H45 120.1 . . ?
O2 C23 N1 125.6(11) . . ?
O2 C23 H23 117.2 . . ?
N1 C23 H23 117.2 . . ?
N1 C47 H47A 109.5 . . ?
N1 C47 H47B 109.5 . . ?
N1 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O29 C49 O35 123.5(14) . . ?
O29 C49 H49 118.2 . . ?
O35 C49 H49 118.2 . . ?
O33 C25 O17 114.5(8) . . ?
O33 C25 H25 122.8 . . ?
O17 C25 H25 122.8 . . ?
O29 C51 H51 113.9 . . ?
O29 C51 O9 132(3) . . ?
O9 C51 H51 113.9 . . ?
O7 C13 H13 114.2 . . ?
O7 C13 O37 131.6(12) . . ?
O37 C13 H13 114.2 . . ?
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 Zr6 3.5353(6) . ?
Zr1 Zr3 3.5210(5) . ?
Zr1 Zr2 3.5138(6) . ?
Zr1 Zr5 3.5122(6) . ?
Zr1 O1 2.055(3) . ?
Zr1 O4 2.046(3) . ?
Zr1 O8 2.342(3) . ?
Zr1 O10 2.182(3) 4_676 ?
Zr1 O14 2.299(3) . ?
Zr1 O26 2.252(3) . ?
Zr1 O34 2.199(3) 3_576 ?
Zr1 O25 2.213(4) . ?
Zr4 Zr6 3.5400(5) . ?
Zr4 Zr3 3.4434(6) . ?
Zr4 Zr2 3.4991(6) . ?
Zr4 Zr5 3.4943(6) . ?
Zr4 O6 2.225(3) . ?
Zr4 O12 2.168(3) 4_575 ?
Zr4 O16 2.060(4) . ?
Zr4 O20 2.227(3) . ?
Zr4 O22 2.091(3) . ?
Zr4 O28 2.306(3) . ?
Zr4 O36 2.209(3) 2_646 ?
Zr4 O21 2.267(4) . ?
Zr6 Zr2 3.5312(5) . ?
Zr6 Zr5 3.4884(6) . ?
Zr6 O1 2.066(3) . ?
Zr6 O8 2.270(3) . ?
Zr6 O20 2.245(3) . ?
Zr6 O22 2.085(3) . ?
Zr6 O24 2.227(3) 2_656 ?
Zr6 O32 2.218(3) 3_576 ?
Zr6 O7 2.224(4) . ?
Zr6 O29 2.204(4) . ?
Zr3 Zr2 3.4678(6) . ?
Zr3 Zr5 3.5375(5) . ?
Zr3 O4 2.063(3) . ?
Zr3 O6 2.209(4) . ?
Zr3 O14 2.243(3) . ?
Zr3 O16 2.072(3) . ?
Zr3 O30 2.246(3) 3_566 ?
Zr3 O3 2.218(3) 2_646 ?
Zr3 O33 2.234(5) . ?
Zr3 O17 2.310(5) . ?
Zr2 O4 2.099(3) . ?
Zr2 O6 2.216(3) . ?
Zr2 O8 2.203(3) . ?
Zr2 O22 2.108(3) . ?
Zr2 O38 2.185(3) 3_566 ?
Zr2 O23 2.267(4) . ?
Zr2 O13 2.148(3) . ?
Zr2 O27 2.313(4) . ?
Zr5 O1 2.042(3) . ?
Zr5 O14 2.302(3) . ?
Zr5 O16 2.069(3) . ?
Zr5 O18 2.207(3) 2_656 ?
Zr5 O20 2.324(3) . ?
Zr5 O19 2.256(4) . ?
Zr5 O5 2.118(4) . ?
Zr5 O11 2.279(4) . ?
P1 O12 1.503(4) . ?
P1 C4 1.802(5) . ?
P1 C6 1.793(5) . ?
P1 C12 1.787(5) . ?
P2 O10 1.490(4) . ?
P2 C8 1.793(5) . ?
P2 C10 1.791(5) . ?
P2 C32 1.803(5) . ?
O6 H6 1.0000 . ?
O8 H8 1.0000 . ?
O14 H14 1.0000 . ?
O18 C22 1.262(6) . ?
O20 H20 1.0000 . ?
O24 C22 1.265(6) . ?
O26 C31 1.239(6) . ?
O28 C38 1.248(7) . ?
O30 C40 1.264(7) . ?
O32 C44 1.264(7) . ?
O34 C44 1.268(6) . ?
O36 C28 1.273(6) . ?
O38 C40 1.273(6) . ?
O19 C38 1.269(7) . ?
O5 C36 1.269(7) . ?
O21 C53 1.254(7) . ?
O11 C31 1.248(7) . ?
O23 C53 1.255(7) . ?
O3 C28 1.258(7) . ?
O25 C27 1.263(7) . ?
O13 C29 1.273(7) . ?
O27 C27 1.239(7) . ?
O7 C13 1.306(16) . ?
O29 C49 1.249(9) . ?
O29 C51 1.217(18) . ?
O15 C29 1.247(7) . ?
O31 C36 1.242(7) . ?
O2 C23 1.204(11) . ?
C1 H1 0.9500 . ?
C1 C10 1.398(7) . ?
C1 C26 1.397(7) . ?
C4 C17 1.365(8) . ?
C4 C37 1.387(8) . ?
C6 C50 1.373(7) . ?
C6 C19 1.379(8) . ?
C8 C9 1.393(8) . ?
C8 C45 1.354(8) . ?
C10 C30 1.379(8) . ?
C12 C52 1.391(8) . ?
C12 C15 1.374(7) . ?
O33 C25 1.393(8) . ?
C14 C16 1.390(7) . ?
C14 C26 1.402(8) . ?
C14 C44 1.483(7) . ?
C16 H16 0.9500 . ?
C16 C30 1.386(7) . ?
C18 C36 1.507(7) . ?
C18 C46 1.374(8) . ?
C18 C35 1.374(8) . ?
C20 C22 1.499(7) . ?
C20 C48 1.384(7) . ?
C20 C5 1.371(8) . ?
C24 C28 1.500(7) . ?
C24 C7 1.373(8) . ?
C24 C41 1.363(8) . ?
C26 H26 0.9500 . ?
C30 H30 0.9500 . ?
C32 C2 1.371(7) . ?
C32 C21 1.391(8) . ?
C34 C40 1.509(7) . ?
C34 C39 1.343(8) . ?
C34 C43 1.361(9) . ?
C38 H38 0.9500 . ?
C42 C29 1.519(8) . ?
C42 C33 1.362(8) . ?
C42 C11 1.378(9) . ?
C46 H46 0.9500 . ?
C46 C50 1.391(7) . ?
C48 H48 0.9500 . ?
C48 C52 1.393(7) . ?
C50 H50 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C27 H27 0.9500 . ?
C7 H7 0.9500 . ?
C7 C17 1.382(8) . ?
C15 H15 0.9500 . ?
C15 C5 1.407(8) . ?
C31 H31 0.9500 . ?
C2 H2 0.9500 . ?
C2 C33 1.372(8) . ?
C33 H33 0.9500 . ?
C17 H17 0.9500 . ?
C35 H35 0.9500 . ?
C35 C19 1.403(8) . ?
C9 H9 0.9500 . ?
C9 C39 1.393(8) . ?
C37 H37 0.9500 . ?
C37 C41 1.399(8) . ?
O17 C25 1.431(9) . ?
C19 H19 0.9500 . ?
C39 H39 0.9500 . ?
C5 H5 0.9500 . ?
C41 H41 0.9500 . ?
C21 H21 0.9500 . ?
C21 C11 1.386(9) . ?
C43 H43 0.9500 . ?
C43 C45 1.391(9) . ?
C11 H11 0.9500 . ?
N1 C23 1.366(13) . ?
N1 C47 1.519(17) . ?
N1 C3 1.501(15) . ?
C45 H45 0.9500 . ?
C23 H23 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O35 C49 1.278(9) . ?
C49 H49 0.9500 . ?
C25 H25 0.9500 . ?
C51 H51 0.9500 . ?
C51 O9 1.29(2) . ?
C13 H13 0.9500 . ?
C13 O37 1.60(2) . ?
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
Zr1 O26 C31 O11 -4.3(9) . . . . ?
Zr1 O34 C44 O32 -2.3(8) 3_576 . . . ?
Zr1 O34 C44 C14 178.2(3) 3_576 . . . ?
Zr1 O25 C27 O27 -7.0(9) . . . . ?
Zr4 O28 C38 O19 3.4(9) . . . . ?
Zr4 O36 C28 O3 -0.3(8) 2_656 . . . ?
Zr4 O36 C28 C24 179.5(3) 2_656 . . . ?
Zr4 O21 C53 O23 -1.4(9) . . . . ?
Zr6 O24 C22 O18 -13.3(9) 2_646 . . . ?
Zr6 O24 C22 C20 165.3(3) 2_646 . . . ?
Zr6 O32 C44 O34 -2.3(8) 3_576 . . . ?
Zr6 O32 C44 C14 177.2(3) 3_576 . . . ?
Zr6 O7 C13 O37 38.1(18) . . . . ?
Zr6 O29 C49 O35 170.0(12) . . . . ?
Zr6 O29 C51 O9 59(7) . . . . ?
Zr3 O30 C40 O38 5.9(9) 3_566 . . . ?
Zr3 O30 C40 C34 -174.6(4) 3_566 . . . ?
Zr3 O3 C28 O36 -0.1(8) 2_656 . . . ?
Zr3 O3 C28 C24 -179.9(3) 2_656 . . . ?
Zr3 O33 C25 O17 -5.6(8) . . . . ?
Zr3 O17 C25 O33 5.5(8) . . . . ?
Zr2 O38 C40 O30 0.5(9) 3_566 . . . ?
Zr2 O38 C40 C34 -179.1(4) 3_566 . . . ?
Zr2 O23 C53 O21 -2.7(8) . . . . ?
Zr2 O13 C29 O15 21.2(10) . . . . ?
Zr2 O13 C29 C42 -159.1(4) . . . . ?
Zr2 O27 C27 O25 -6.2(9) . . . . ?
Zr5 O18 C22 O24 -1.4(8) 2_646 . . . ?
Zr5 O18 C22 C20 -179.9(3) 2_646 . . . ?
Zr5 O19 C38 O28 7.3(9) . . . . ?
Zr5 O5 C36 O31 15.0(10) . . . . ?
Zr5 O5 C36 C18 -164.6(4) . . . . ?
Zr5 O11 C31 O26 -2.6(9) . . . . ?
P1 C4 C17 C7 -179.5(5) . . . . ?
P1 C4 C37 C41 178.7(6) . . . . ?
P1 C6 C50 C46 177.2(4) . . . . ?
P1 C6 C19 C35 -178.2(5) . . . . ?
P1 C12 C52 C48 173.2(5) . . . . ?
P1 C12 C15 C5 -172.7(5) . . . . ?
P2 C8 C9 C39 172.9(6) . . . . ?
P2 C8 C45 C43 -173.5(8) . . . . ?
P2 C10 C30 C16 170.9(4) . . . . ?
P2 C32 C2 C33 177.3(5) . . . . ?
P2 C32 C21 C11 -176.2(7) . . . . ?
O10 P2 C8 C9 -72.5(5) . . . . ?
O10 P2 C8 C45 102.8(7) . . . . ?
O10 P2 C10 C1 -15.8(5) . . . . ?
O10 P2 C10 C30 169.6(4) . . . . ?
O10 P2 C32 C2 -42.3(5) . . . . ?
O10 P2 C32 C21 134.8(6) . . . . ?
O12 P1 C4 C17 145.6(5) . . . . ?
O12 P1 C4 C37 -34.7(6) . . . . ?
O12 P1 C6 C50 -19.1(5) . . . . ?
O12 P1 C6 C19 158.5(4) . . . . ?
O12 P1 C12 C52 -60.1(5) . . . . ?
O12 P1 C12 C15 114.8(5) . . . . ?
C1 C10 C30 C16 -3.6(8) . . . . ?
C4 P1 O12 Zr4 61.7(5) . . . 4_676 ?
C4 P1 C6 C50 -141.7(4) . . . . ?
C4 P1 C6 C19 35.8(5) . . . . ?
C4 P1 C12 C52 61.8(5) . . . . ?
C4 P1 C12 C15 -123.3(5) . . . . ?
C4 C37 C41 C24 0.1(12) . . . . ?
C6 P1 O12 Zr4 -59.2(5) . . . 4_676 ?
C6 P1 C4 C17 -92.4(5) . . . . ?
C6 P1 C4 C37 87.3(5) . . . . ?
C6 P1 C12 C52 179.3(4) . . . . ?
C6 P1 C12 C15 -5.8(6) . . . . ?
C8 P2 O10 Zr1 10.7(6) . . . 4_575 ?
C8 P2 C10 C1 -137.8(4) . . . . ?
C8 P2 C10 C30 47.6(5) . . . . ?
C8 P2 C32 C2 80.5(5) . . . . ?
C8 P2 C32 C21 -102.4(6) . . . . ?
C8 C9 C39 C34 1.0(11) . . . . ?
C10 P2 O10 Zr1 -109.2(5) . . . 4_575 ?
C10 P2 C8 C9 49.3(6) . . . . ?
C10 P2 C8 C45 -135.4(7) . . . . ?
C10 P2 C32 C2 -162.8(5) . . . . ?
C10 P2 C32 C21 14.2(6) . . . . ?
C10 C1 C26 C14 1.0(8) . . . . ?
C12 P1 O12 Zr4 -178.6(4) . . . 4_676 ?
C12 P1 C4 C17 24.9(6) . . . . ?
C12 P1 C4 C37 -155.4(5) . . . . ?
C12 P1 C6 C50 101.1(4) . . . . ?
C12 P1 C6 C19 -81.3(5) . . . . ?
C12 C15 C5 C20 -0.6(11) . . . . ?
C14 C16 C30 C10 0.6(8) . . . . ?
C16 C14 C26 C1 -4.0(8) . . . . ?
C16 C14 C44 O32 5.7(7) . . . . ?
C16 C14 C44 O34 -174.8(5) . . . . ?
C18 C46 C50 C6 0.0(8) . . . . ?
C18 C35 C19 C6 2.0(10) . . . . ?
C20 C48 C52 C12 0.0(10) . . . . ?
C22 C20 C48 C52 -174.2(6) . . . . ?
C22 C20 C5 C15 174.5(6) . . . . ?
C24 C7 C17 C4 1.5(11) . . . . ?
C26 C1 C10 P2 -171.8(4) . . . . ?
C26 C1 C10 C30 2.8(8) . . . . ?
C26 C14 C16 C30 3.3(8) . . . . ?
C26 C14 C44 O32 -173.5(5) . . . . ?
C26 C14 C44 O34 6.0(7) . . . . ?
C28 C24 C7 C17 175.9(6) . . . . ?
C28 C24 C41 C37 -176.7(7) . . . . ?
C32 P2 O10 Zr1 132.6(5) . . . 4_575 ?
C32 P2 C8 C9 165.5(5) . . . . ?
C32 P2 C8 C45 -19.2(7) . . . . ?
C32 P2 C10 C1 104.1(4) . . . . ?
C32 P2 C10 C30 -70.5(5) . . . . ?
C32 C2 C33 C42 -0.7(10) . . . . ?
C32 C21 C11 C42 -1.2(13) . . . . ?
C34 C43 C45 C8 0.6(16) . . . . ?
C36 C18 C46 C50 -178.4(5) . . . . ?
C36 C18 C35 C19 177.4(6) . . . . ?
C40 C34 C39 C9 -179.2(6) . . . . ?
C40 C34 C43 C45 178.4(9) . . . . ?
C44 C14 C16 C30 -175.9(5) . . . . ?
C44 C14 C26 C1 175.2(5) . . . . ?
C46 C18 C36 O5 -166.2(5) . . . . ?
C46 C18 C36 O31 14.2(9) . . . . ?
C46 C18 C35 C19 -2.5(10) . . . . ?
C48 C20 C22 O18 178.1(5) . . . . ?
C48 C20 C22 O24 -0.5(8) . . . . ?
C48 C20 C5 C15 -1.1(10) . . . . ?
C50 C6 C19 C35 -0.6(9) . . . . ?
C52 C12 C15 C5 2.1(10) . . . . ?
C7 C24 C28 O36 -165.7(6) . . . . ?
C7 C24 C28 O3 14.1(8) . . . . ?
C7 C24 C41 C37 2.2(11) . . . . ?
C29 C42 C33 C2 -178.4(6) . . . . ?
C29 C42 C11 C21 179.4(7) . . . . ?
C15 C12 C52 C48 -1.8(10) . . . . ?
C2 C32 C21 C11 0.9(11) . . . . ?
C33 C42 C29 O13 -8.3(9) . . . . ?
C33 C42 C29 O15 171.5(6) . . . . ?
C33 C42 C11 C21 0.6(12) . . . . ?
C17 C4 C37 C41 -1.6(10) . . . . ?
C35 C18 C36 O5 13.9(8) . . . . ?
C35 C18 C36 O31 -165.7(6) . . . . ?
C35 C18 C46 C50 1.4(9) . . . . ?
C9 C8 C45 C43 1.8(14) . . . . ?
C37 C4 C17 C7 0.8(10) . . . . ?
C19 C6 C50 C46 -0.4(8) . . . . ?
C39 C34 C40 O30 3.8(9) . . . . ?
C39 C34 C40 O38 -176.6(6) . . . . ?
C39 C34 C43 C45 -2.2(15) . . . . ?
C5 C20 C22 O18 2.4(8) . . . . ?
C5 C20 C22 O24 -176.2(5) . . . . ?
C5 C20 C48 C52 1.4(10) . . . . ?
C41 C24 C28 O36 13.1(8) . . . . ?
C41 C24 C28 O3 -167.0(6) . . . . ?
C41 C24 C7 C17 -2.9(10) . . . . ?
C21 C32 C2 C33 0.1(10) . . . . ?
C43 C34 C40 O30 -176.9(7) . . . . ?
C43 C34 C40 O38 2.8(10) . . . . ?
C43 C34 C39 C9 1.4(12) . . . . ?
C11 C42 C29 O13 172.9(7) . . . . ?
C11 C42 C29 O15 -7.3(10) . . . . ?
C11 C42 C33 C2 0.4(10) . . . . ?
C45 C8 C9 C39 -2.5(11) . . . . ?
C47 N1 C23 O2 -5.0(18) . . . . ?
C3 N1 C23 O2 -173.1(12) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.444 0.009 0.056 4019 1097 ' '
