data_cu_xz119_0m
_audit_creation_date               2020-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number             2014/6
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.04(C240 H168 Ni2.4 O96 Zr18)'
_chemical_formula_sum              'C10 H7 Ni0.10 O4 Zr0.75'
_chemical_formula_weight           265.44
_chemical_melting_point            ?
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'
 'Ni' 'Ni' -3.0029 0.5091
 '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'
 'Zr' 'Zr' -0.1862 2.2449
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'cubic'
_space_group_IT_number             221
_space_group_name_H-M_alt          'P m -3 m'
_space_group_name_Hall             '-P 4 2 3'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x, z'
 '-x, -y, z'
 'y, -x, z'
 'x, -z, y'
 'x, -y, -z'
 'x, z, -y'
 'z, y, -x'
 '-x, y, -z'
 '-z, y, x'
 'z, x, y'
 'y, z, x'
 '-y, -z, x'
 'z, -x, -y'
 '-y, z, -x'
 '-z, -x, y'
 '-z, x, -y'
 'y, -z, -x'
 'y, x, -z'
 '-y, -x, -z'
 '-x, z, y'
 '-x, -z, -y'
 'z, -y, x'
 '-z, -y, -x'
 '-x, -y, -z'
 'y, -x, -z'
 'x, y, -z'
 '-y, x, -z'
 '-x, z, -y'
 '-x, y, z'
 '-x, -z, y'
 '-z, -y, x'
 'x, -y, z'
 'z, -y, -x'
 '-z, -x, -y'
 '-y, -z, -x'
 'y, z, -x'
 '-z, x, y'
 'y, -z, x'
 'z, x, -y'
 'z, -x, y'
 '-y, z, x'
 '-y, -x, z'
 'y, x, z'
 'x, -z, -y'
 'x, z, y'
 '-z, y, -x'
 'z, y, x'

_cell_length_a                     28.2651(7)
_cell_length_b                     28.2651(7)
_cell_length_c                     28.2651(7)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       22581.4(17)
_cell_formula_units_Z              24
_cell_measurement_reflns_used      9088
_cell_measurement_temperature      200(2)
_cell_measurement_theta_max        58.87
_cell_measurement_theta_min        3.50
_shelx_estimated_absorpt_T_max     0.833
_shelx_estimated_absorpt_T_min     0.777
_exptl_absorpt_coefficient_mu      1.894
_exptl_absorpt_correction_T_max    0.7516
_exptl_absorpt_correction_T_min    0.5933
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0927 before and 0.0802 after correction. The Ratio of minimum to maximum transmission is 0.7894. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      0.468
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'cube'
_exptl_crystal_F_000               3163
_exptl_crystal_size_max            0.14
_exptl_crystal_size_mid            0.13
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0603
_diffrn_reflns_av_unetI/netI       0.0193
_diffrn_reflns_Laue_measured_fraction_full  0.802
_diffrn_reflns_Laue_measured_fraction_max  0.993
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -31
_diffrn_reflns_limit_k_max         31
_diffrn_reflns_limit_k_min         -29
_diffrn_reflns_limit_l_max         29
_diffrn_reflns_limit_l_min         -30
_diffrn_reflns_number              66461
_diffrn_reflns_point_group_measured_fraction_full  0.802
_diffrn_reflns_point_group_measured_fraction_max  0.993
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           58.964
_diffrn_reflns_theta_min           1.563
_diffrn_ambient_temperature        199.98
_diffrn_detector                   'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.802
_diffrn_measured_fraction_theta_max  0.993
_diffrn_measurement_device         'three-circle diffractometer'
_diffrn_measurement_device_type    'Bruker SMART APEX2 area detector'
_diffrn_measurement_method         'ω and φ scans'
_diffrn_radiation_monochromator    'mirror optics'
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     'microfocus sealed X-ray tube'
_diffrn_source_type                'Incoatec I\ms'
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  2687
_reflns_number_total               3185
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics      'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL (Sheldrick, 2015)'
_computing_structure_solution      'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max           1.267
_refine_diff_density_min           -1.429
_refine_diff_density_rms           0.125
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     2.538
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       99
_refine_ls_number_reflns           3185
_refine_ls_number_restraints       145
_refine_ls_R_factor_all            0.1675
_refine_ls_R_factor_gt             0.1542
_refine_ls_restrained_S_all        2.524
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.4908
_refine_ls_wR_factor_ref           0.5183
_refine_special_details            ?
_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
2. Restrained distances
 Ni5-O4
 2.2 with sigma of 0.02
 C3-C2 \\sim C4-C3 \\sim C5-C4 \\sim C6-C5 \\sim C7-C6 \\sim C7-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H10C(0.5) Ni5(0.05)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C6(H6)
6.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       heavy
_atom_sites_solution_secondary     ?
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
 Zr2 Zr 0.43714(4) 0.43714(4) 0.0000 0.0950(8) Uani 1 4 d S TU P . .
 Zr1 Zr 0.5000 0.5000 0.08689(11) 0.0971(9) Uani 1 8 d S TU P . .
 O4 O 0.3600(4) 0.4423(3) 0.0000 0.100(3) Uani 1 2 d DS TU P . .
 O1 O 0.4520(3) 0.5480(3) 0.1267(5) 0.114(3) Uani 1 2 d S TU P . .
 O3 O 0.4381(3) 0.5000 0.0455(4) 0.091(3) Uani 1 2 d S TU P . .
 C2 C 0.3991(4) 0.6009(4) 0.1489(7) 0.126(5) Uani 1 2 d DS TU P . .
 C8 C 0.3286(4) 0.6714(4) 0.2678(6) 0.105(4) Uani 1 2 d S TU P . .
 C9 C 0.2865(4) 0.6544(6) 0.2865(4) 0.117(4) Uani 1 2 d S TU P . .
 C5 C 0.3502(4) 0.6498(4) 0.2229(5) 0.115(4) Uani 1 2 d DS TU P . .
 C10 C 0.2646(6) 0.6104(7) 0.2646(6) 0.146(7) Uani 1 2 d S TU P . .
 H10A H 0.2308 0.6157 0.2594 0.219 Uiso 0.5 1 calc GR . . A -1
 H10B H 0.2689 0.5835 0.2861 0.219 Uiso 0.5 1 calc GR . . A -1
 H10C H 0.2801 0.6036 0.2344 0.219 Uiso 0.5 1 calc GR . . A -1
 C3 C 0.4083(5) 0.5917(5) 0.1952(6) 0.175(8) Uani 1 2 d DS TU P . .
 H3 H 0.4313 0.5687 0.2035 0.209 Uiso 1 2 calc RS T P . .
 C4 C 0.3843(3) 0.6157(3) 0.2303(7) 0.158(7) Uani 1 2 d DS TU P . .
 H4 H 0.3918 0.6082 0.2621 0.189 Uiso 1 2 calc RS T P . .
 O2 O 0.4129(2) 0.5871(2) 0.0709(5) 0.116(4) Uani 1 2 d S TU P . .
 C1 C 0.4239(4) 0.5761(4) 0.1091(7) 0.098(3) Uani 1 2 d S TU P . .
 C7 C 0.3648(3) 0.6352(3) 0.1422(5) 0.099(3) Uani 1 2 d DS TU P . .
 H7 H 0.3571 0.6429 0.1105 0.118 Uiso 1 2 calc RS T P . .
 C6 C 0.3413(4) 0.6587(4) 0.1767(4) 0.110(4) Uani 1 2 d DS TU P . .
 H6 H 0.3182 0.6818 0.1684 0.132 Uiso 1 2 calc RS T P . .
 Ni5 Ni 0.328(2) 0.5000 0.0415(18) 0.205(16) Uani 0.1 2 d DS TU P . .


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
 Zr2 Zr2 3.553(2) 2_655 ?
 Zr2 Zr2 3.553(2) 26_565 ?
 Zr2 Zr1 3.514(2) . ?
 Zr2 Zr1 3.514(2) 25_665 ?
 Zr2 O4 2.186(10) . ?
 Zr2 O4 2.185(10) 19 ?
 Zr2 O3 2.194(7) . ?
 Zr2 O3 2.194(7) 2_655 ?
 Zr2 O3 2.194(7) 28_655 ?
 Zr2 O3 2.194(7) 27 ?
 Zr2 O2 2.227(13) 2_655 ?
 Zr2 O2 2.227(13) 28_655 ?
 Zr1 Zr2 3.514(2) 26_565 ?
 Zr1 Zr2 3.514(2) 25_665 ?
 Zr1 Zr2 3.514(2) 2_655 ?
 Zr1 O1 2.225(13) 4_565 ?
 Zr1 O1 2.225(13) . ?
 Zr1 O1 2.225(13) 2_655 ?
 Zr1 O1 2.225(13) 3_665 ?
 Zr1 O3 2.104(8) 3_665 ?
 Zr1 O3 2.104(8) 4_565 ?
 Zr1 O3 2.104(8) . ?
 Zr1 O3 2.104(8) 2_655 ?
 O4 Ni5 2.197(17) 27 ?
 O4 Ni5 2.196(17) . ?
 O1 C1 1.23(2) . ?
 O3 Zr2 2.194(7) 26_565 ?
 C2 C3 1.361(14) . ?
 C2 C1 1.50(3) . ?
 C2 C7 1.381(13) . ?
 C8 C9 1.388(13) 13_665 ?
 C8 C9 1.388(13) . ?
 C8 C5 1.53(2) . ?
 C9 C8 1.388(13) 14_566 ?
 C9 C10 1.52(3) . ?
 C5 C4 1.378(14) . ?
 C5 C6 1.354(13) . ?
 C3 C4 1.379(14) . ?
 O2 Zr2 2.227(13) 26_565 ?
 O2 C1 1.17(2) . ?
 C7 C6 1.356(13) . ?
 Ni5 O4 2.196(18) 6_565 ?
 Ni5 Ni5 2.34(10) 27 ?

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
 Zr2 Zr2 Zr2 90.0 26_565 2_655 ?
 Zr1 Zr2 Zr2 59.62(2) . 2_655 ?
 Zr1 Zr2 Zr2 59.62(2) 25_665 26_565 ?
 Zr1 Zr2 Zr2 59.62(2) 25_665 2_655 ?
 Zr1 Zr2 Zr2 59.62(2) . 26_565 ?
 Zr1 Zr2 Zr1 88.69(9) . 25_665 ?
 O4 Zr2 Zr2 176.2(2) . 2_655 ?
 O4 Zr2 Zr2 176.2(2) 19 26_565 ?
 O4 Zr2 Zr2 86.2(2) 19 2_655 ?
 O4 Zr2 Zr2 86.2(2) . 26_565 ?
 O4 Zr2 Zr1 118.08(14) . . ?
 O4 Zr2 Zr1 118.08(15) 19 . ?
 O4 Zr2 Zr1 118.08(15) 19 25_665 ?
 O4 Zr2 Zr1 118.08(14) . 25_665 ?
 O4 Zr2 O4 97.7(5) 19 . ?
 O4 Zr2 O3 143.8(2) 19 . ?
 O4 Zr2 O3 143.8(2) 19 27 ?
 O4 Zr2 O3 87.6(3) 19 28_655 ?
 O4 Zr2 O3 87.6(3) . . ?
 O4 Zr2 O3 87.6(3) 19 2_655 ?
 O4 Zr2 O3 87.6(3) . 27 ?
 O4 Zr2 O3 143.8(2) . 2_655 ?
 O4 Zr2 O3 143.8(2) . 28_655 ?
 O4 Zr2 O2 73.34(19) 19 2_655 ?
 O4 Zr2 O2 73.34(19) . 28_655 ?
 O4 Zr2 O2 73.34(19) 19 28_655 ?
 O4 Zr2 O2 73.34(19) . 2_655 ?
 O3 Zr2 Zr2 89.3(2) 2_655 26_565 ?
 O3 Zr2 Zr2 89.3(2) 27 2_655 ?
 O3 Zr2 Zr2 35.9(2) 28_655 2_655 ?
 O3 Zr2 Zr2 89.3(2) . 2_655 ?
 O3 Zr2 Zr2 89.3(2) 28_655 26_565 ?
 O3 Zr2 Zr2 35.9(2) 2_655 2_655 ?
 O3 Zr2 Zr2 35.9(2) 27 26_565 ?
 O3 Zr2 Zr2 35.9(2) . 26_565 ?
 O3 Zr2 Zr1 89.7(3) . 25_665 ?
 O3 Zr2 Zr1 89.7(3) 27 . ?
 O3 Zr2 Zr1 34.3(2) 2_655 . ?
 O3 Zr2 Zr1 89.7(3) 2_655 25_665 ?
 O3 Zr2 Zr1 34.3(2) . . ?
 O3 Zr2 Zr1 34.3(2) 27 25_665 ?
 O3 Zr2 Zr1 89.7(3) 28_655 . ?
 O3 Zr2 Zr1 34.3(2) 28_655 25_665 ?
 O3 Zr2 O3 108.9(5) 2_655 27 ?
 O3 Zr2 O3 108.9(5) . 28_655 ?
 O3 Zr2 O3 71.8(5) . 27 ?
 O3 Zr2 O3 68.6(4) 28_655 27 ?
 O3 Zr2 O3 71.8(5) 2_655 28_655 ?
 O3 Zr2 O3 68.6(4) . 2_655 ?
 O3 Zr2 O2 74.1(3) 2_655 2_655 ?
 O3 Zr2 O2 74.1(3) 27 28_655 ?
 O3 Zr2 O2 141.4(2) 27 2_655 ?
 O3 Zr2 O2 141.4(2) . 28_655 ?
 O3 Zr2 O2 141.4(2) 28_655 2_655 ?
 O3 Zr2 O2 141.4(2) 2_655 28_655 ?
 O3 Zr2 O2 74.1(3) 28_655 28_655 ?
 O3 Zr2 O2 74.1(3) . 2_655 ?
 O2 Zr2 Zr2 107.94(19) 2_655 26_565 ?
 O2 Zr2 Zr2 107.94(19) 28_655 26_565 ?
 O2 Zr2 Zr2 107.94(19) 2_655 2_655 ?
 O2 Zr2 Zr2 107.94(19) 28_655 2_655 ?
 O2 Zr2 Zr1 71.5(3) 2_655 . ?
 O2 Zr2 Zr1 160.2(3) 28_655 . ?
 O2 Zr2 Zr1 160.2(3) 2_655 25_665 ?
 O2 Zr2 Zr1 71.5(3) 28_655 25_665 ?
 O2 Zr2 O2 128.3(6) 28_655 2_655 ?
 Zr2 Zr1 Zr2 60.75(5) 26_565 25_665 ?
 Zr2 Zr1 Zr2 91.31(9) 25_665 . ?
 Zr2 Zr1 Zr2 60.75(5) 2_655 . ?
 Zr2 Zr1 Zr2 91.31(9) 26_565 2_655 ?
 Zr2 Zr1 Zr2 60.75(5) 2_655 25_665 ?
 Zr2 Zr1 Zr2 60.75(5) 26_565 . ?
 O1 Zr1 Zr2 110.7(2) 3_665 25_665 ?
 O1 Zr1 Zr2 166.0(4) 2_655 25_665 ?
 O1 Zr1 Zr2 74.7(3) 4_565 25_665 ?
 O1 Zr1 Zr2 110.7(2) 2_655 26_565 ?
 O1 Zr1 Zr2 166.0(4) 3_665 26_565 ?
 O1 Zr1 Zr2 110.7(2) 3_665 . ?
 O1 Zr1 Zr2 74.7(3) . 26_565 ?
 O1 Zr1 Zr2 166.0(4) 4_565 . ?
 O1 Zr1 Zr2 74.7(3) 3_665 2_655 ?
 O1 Zr1 Zr2 74.7(3) 2_655 . ?
 O1 Zr1 Zr2 166.0(4) . 2_655 ?
 O1 Zr1 Zr2 110.7(2) . . ?
 O1 Zr1 Zr2 110.7(2) 4_565 2_655 ?
 O1 Zr1 Zr2 110.7(2) . 25_665 ?
 O1 Zr1 Zr2 110.7(2) 2_655 2_655 ?
 O1 Zr1 Zr2 110.7(2) 4_565 26_565 ?
 O1 Zr1 O1 119.3(7) 4_565 2_655 ?
 O1 Zr1 O1 119.3(7) 3_665 . ?
 O1 Zr1 O1 75.2(3) 4_565 . ?
 O1 Zr1 O1 75.2(3) 4_565 3_665 ?
 O1 Zr1 O1 75.2(3) 2_655 3_665 ?
 O1 Zr1 O1 75.2(3) 2_655 . ?
 O3 Zr1 Zr2 36.02(16) 4_565 25_665 ?
 O3 Zr1 Zr2 91.8(3) 4_565 2_655 ?
 O3 Zr1 Zr2 91.8(3) 4_565 . ?
 O3 Zr1 Zr2 36.02(16) 3_665 25_665 ?
 O3 Zr1 Zr2 91.8(3) . 25_665 ?
 O3 Zr1 Zr2 36.02(16) . 26_565 ?
 O3 Zr1 Zr2 91.8(3) 3_665 . ?
 O3 Zr1 Zr2 91.8(3) 2_655 26_565 ?
 O3 Zr1 Zr2 36.02(16) 3_665 2_655 ?
 O3 Zr1 Zr2 91.8(3) 3_665 26_565 ?
 O3 Zr1 Zr2 91.8(3) 2_655 25_665 ?
 O3 Zr1 Zr2 36.02(16) 2_655 . ?
 O3 Zr1 Zr2 36.02(16) 4_565 26_565 ?
 O3 Zr1 Zr2 36.02(16) 2_655 2_655 ?
 O3 Zr1 Zr2 36.02(16) . . ?
 O3 Zr1 Zr2 91.8(3) . 2_655 ?
 O3 Zr1 O1 76.9(4) . . ?
 O3 Zr1 O1 76.9(4) 2_655 2_655 ?
 O3 Zr1 O1 76.9(4) 2_655 3_665 ?
 O3 Zr1 O1 142.01(11) 2_655 . ?
 O3 Zr1 O1 142.01(11) 3_665 2_655 ?
 O3 Zr1 O1 76.9(4) 4_565 . ?
 O3 Zr1 O1 76.9(4) 3_665 3_665 ?
 O3 Zr1 O1 142.01(11) 3_665 . ?
 O3 Zr1 O1 142.01(11) 4_565 2_655 ?
 O3 Zr1 O1 142.01(11) . 4_565 ?
 O3 Zr1 O1 142.01(11) . 3_665 ?
 O3 Zr1 O1 142.01(11) 2_655 4_565 ?
 O3 Zr1 O1 142.01(11) 4_565 3_665 ?
 O3 Zr1 O1 76.9(4) 4_565 4_565 ?
 O3 Zr1 O1 76.9(4) 3_665 4_565 ?
 O3 Zr1 O1 76.9(4) . 2_655 ?
 O3 Zr1 O3 72.0(3) 4_565 3_665 ?
 O3 Zr1 O3 72.0(3) 2_655 3_665 ?
 O3 Zr1 O3 112.5(6) . 3_665 ?
 O3 Zr1 O3 72.0(3) . 4_565 ?
 O3 Zr1 O3 112.5(6) 2_655 4_565 ?
 O3 Zr1 O3 72.0(3) . 2_655 ?
 Zr2 O4 Ni5 117.0(17) . 27 ?
 Zr2 O4 Ni5 117.0(17) . . ?
 Ni5 O4 Ni5 64(3) . 27 ?
 C1 O1 Zr1 125.8(13) . . ?
 Zr2 O3 Zr2 108.2(5) 26_565 . ?
 Zr1 O3 Zr2 109.7(3) . . ?
 Zr1 O3 Zr2 109.7(3) . 26_565 ?
 C3 C2 C1 122.8(14) . . ?
 C3 C2 C7 113.5(16) . . ?
 C7 C2 C1 123.7(15) . . ?
 C9 C8 C9 116.7(18) 13_665 . ?
 C9 C8 C5 121.2(9) 13_665 . ?
 C9 C8 C5 121.2(9) . . ?
 C8 C9 C8 122.2(18) 14_566 . ?
 C8 C9 C10 118.5(9) . . ?
 C8 C9 C10 118.5(9) 14_566 . ?
 C4 C5 C8 115.6(14) . . ?
 C6 C5 C8 130.5(12) . . ?
 C6 C5 C4 114.0(15) . . ?
 C2 C3 C4 120.2(18) . . ?
 C5 C4 C3 125.4(18) . . ?
 C1 O2 Zr2 131.9(12) . 26_565 ?
 O1 C1 C2 107.6(16) . . ?
 O2 C1 O1 136(2) . . ?
 O2 C1 C2 116.2(16) . . ?
 C6 C7 C2 126.2(15) . . ?
 C5 C6 C7 120.7(14) . . ?
 O4 Ni5 O4 95.8(12) 6_565 . ?
 O4 Ni5 Ni5 57.8(15) . 27 ?
 O4 Ni5 Ni5 57.8(15) 6_565 27 ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.264 -0.999 -0.437 18052.3 4684.2 ?


_olex2_submission_special_instructions  'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_cu_xz119_0m
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The post-synthetically treated single crystals diffracted weakly
to a resolution of only 0.90 angstrom with a microfocus Cu source.
;
_vrf_PLAT084_cu_xz119_0m
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.52 Report
RESPONSE: The post-synthetically treated single crystals diffracted weakly
to a resolution of only 0.90 angstrom with a microfocus Cu source.
;
# end Validation Reply Form
