data_p6mmm_a
_audit_creation_date               2019-11-21
_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. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.33(C264 H132 Cu3 O96 Zr18)'
_chemical_formula_sum              'C88 H44 Cu O32 Zr6'
_chemical_formula_weight           2224.09
_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'
 'Cu' 'Cu' -1.9646 0.5888
 '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        'hexagonal'
_space_group_IT_number             191
_space_group_name_H-M_alt          'P 6/m m m'
_space_group_name_Hall             '-P 6 2'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 '-x, -y, z'
 'y, -x+y, z'
 'x-y, x, z'
 'y, x, -z'
 'x-y, -y, -z'
 '-x, -x+y, -z'
 '-y, -x, -z'
 '-x+y, y, -z'
 'x, x-y, -z'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 'x, y, -z'
 '-y, x-y, -z'
 '-x+y, -x, -z'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 'y, x, z'
 'x-y, -y, z'
 '-x, -x+y, z'

_cell_length_a                     40.051(3)
_cell_length_b                     40.051(3)
_cell_length_c                     16.1766(15)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  120
_cell_volume                       22472(4)
_cell_formula_units_Z              3
_cell_measurement_reflns_used      9813
_cell_measurement_temperature      200(2)
_cell_measurement_theta_max        49.84
_cell_measurement_theta_min        2.55
_shelx_estimated_absorpt_T_max     0.962
_shelx_estimated_absorpt_T_min     0.893
_exptl_absorpt_coefficient_mu      1.935
_exptl_absorpt_correction_T_max    0.7498
_exptl_absorpt_correction_T_min    0.5456
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details    
 'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0846 before and 0.0561 after correction. The Ratio of minimum to maximum transmission is 0.7277. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              ?
_exptl_crystal_density_diffrn      0.493
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         'block'
_exptl_crystal_F_000               3291
_exptl_crystal_size_max            0.06
_exptl_crystal_size_mid            0.03
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1020
_diffrn_reflns_av_unetI/netI       0.0484
_diffrn_reflns_Laue_measured_fraction_full  0.558
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         31
_diffrn_reflns_limit_h_min         -38
_diffrn_reflns_limit_k_max         33
_diffrn_reflns_limit_k_min         -37
_diffrn_reflns_limit_l_max         12
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              45570
_diffrn_reflns_point_group_measured_fraction_full  0.558
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          67.679
_diffrn_reflns_theta_max           49.091
_diffrn_reflns_theta_min           1.274
_diffrn_ambient_temperature        200.0
_diffrn_detector                   'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean   7.9
_diffrn_detector_type              'CCD area detector'
_diffrn_measured_fraction_theta_full  0.558
_diffrn_measured_fraction_theta_max  1.000
_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                  3292
_reflns_number_total               4217
_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      ?
_refine_diff_density_max           1.931
_refine_diff_density_min           -1.362
_refine_diff_density_rms           0.146
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.181
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       167
_refine_ls_number_reflns           4217
_refine_ls_number_restraints       195
_refine_ls_R_factor_all            0.1041
_refine_ls_R_factor_gt             0.0944
_refine_ls_restrained_S_all        1.179
_refine_ls_shift/su_max            0.001
_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            0.2784
_refine_ls_wR_factor_ref           0.2906
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. 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
3. Others
 Fixed Sof: Cu1(0.075) Cu2(0.05)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C12(H12), C6(H6), C7(H7), C9(H9)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       ?
_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
 Zr1 Zr 0.46464(2) 0.53536(2) 0.5000 0.0423(5) Uani 1 4 d S TU P . .
 Zr2 Zr 0.54439(3) 0.54439(3) 0.39169(6) 0.0495(5) Uani 1 2 d S TU P . .
 O1 O 0.48248(11) 0.51752(11) 0.3927(5) 0.077(3) Uani 1 2 d S TU P . .
 O2 O 0.5287(2) 0.5630(3) 0.5000 0.070(2) Uani 1 2 d S TU P . .
 O5 O 0.41481(15) 0.51850(16) 0.4171(3) 0.0547(14) Uani 1 1 d . U . . .
 O4 O 0.5405(2) 0.5405(2) 0.2573(5) 0.079(3) Uani 1 2 d S TU P . .
 O3 O 0.5979(2) 0.5979(2) 0.4027(6) 0.086(3) Uani 1 2 d S TU P . .
 O6 O 0.40888(17) 0.46796(19) 0.3483(4) 0.0768(18) Uani 1 1 d . U . . .
 C1 C 0.3998(3) 0.4937(3) 0.3656(6) 0.067(2) Uani 1 1 d . U . . .
 C11 C 0.2459(3) 0.4919(5) 0.0463(8) 0.103(6) Uani 1 2 d S TU P . .
 C5 C 0.3083(3) 0.4923(3) 0.2240(6) 0.087(3) Uani 1 1 d . U . . .
 C10 C 0.2768(3) 0.4920(4) 0.0877(6) 0.104(4) Uani 1 1 d . U . . .
 C4 C 0.3290(3) 0.5204(3) 0.2796(6) 0.097(3) Uani 1 1 d . U . . .
 H4 H 0.3244 0.5414 0.2855 0.116 Uiso 1 1 calc R . . . .
 C3 C 0.3571(3) 0.5192(3) 0.3282(6) 0.088(3) Uani 1 1 d . U . . .
 H3 H 0.3698 0.5379 0.3704 0.106 Uiso 1 1 calc R . . . .
 C12 C 0.3079(3) 0.4948(4) 0.0415(6) 0.117(5) Uani 1 1 d . U . . .
 H12 H 0.3295 0.4968 0.0700 0.140 Uiso 1 1 calc R . . . .
 C2 C 0.3661(3) 0.4922(3) 0.3159(5) 0.077(3) Uani 1 1 d . U . . .
 C8 C 0.2765(3) 0.4935(3) 0.1743(5) 0.089(3) Uani 1 1 d . U . . .
 C6 C 0.3171(3) 0.4622(4) 0.2147(7) 0.104(4) Uani 1 1 d . U . . .
 H6 H 0.3032 0.4418 0.1766 0.125 Uiso 1 1 calc R . . . .
 C7 C 0.3463(3) 0.4630(4) 0.2618(6) 0.101(4) Uani 1 1 d . U . . .
 H7 H 0.3525 0.4431 0.2563 0.121 Uiso 1 1 calc R . . . .
 C9 C 0.2470(2) 0.4941(5) 0.2130(8) 0.093(5) Uani 1 2 d S TU P . .
 H9 H 0.2475 0.4949 0.2717 0.112 Uiso 1 2 calc RS T P . .
 Cu1 Cu 0.5731(6) 0.6224(6) 0.5000 0.136(5) Uani 0.15 2 d S TU P . .
 Cu2 Cu 0.5167(4) 0.4833(4) 0.2507(17) 0.134(7) Uani 0.1 2 d S 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
 Zr1 Zr2 3.4998(11) . ?
 Zr1 Zr2 3.4997(11) 13_666 ?
 Zr1 Zr2 3.4997(11) 4_665 ?
 Zr1 Zr2 3.4997(11) 16_556 ?
 Zr1 O1 2.132(7) 16_556 ?
 Zr1 O1 2.132(7) . ?
 Zr1 O2 2.230(8) . ?
 Zr1 O2 2.230(8) 19_665 ?
 Zr1 O5 2.212(5) 19_665 ?
 Zr1 O5 2.212(5) 10_666 ?
 Zr1 O5 2.212(5) 16_556 ?
 Zr1 O5 2.212(5) . ?
 Zr2 O1 2.154(4) . ?
 Zr2 O1 2.154(4) 4_665 ?
 Zr2 O2 2.118(4) . ?
 Zr2 O2 2.118(4) 7_556 ?
 Zr2 O4 2.179(8) . ?
 Zr2 O3 2.151(9) . ?
 Zr2 O6 2.272(6) 4_665 ?
 Zr2 O6 2.272(6) 19_665 ?
 Zr2 Cu1 3.250(18) . ?
 Zr2 Cu1 3.250(18) 7_556 ?
 Zr2 Cu2 3.12(2) . ?
 Zr2 Cu2 3.12(2) 4_665 ?
 O1 Zr2 2.154(4) 4_665 ?
 O1 Cu2 2.30(3) 4_665 ?
 O2 Zr2 2.118(4) 16_556 ?
 O2 Cu1 2.14(2) . ?
 O5 C1 1.202(10) . ?
 O4 Cu2 1.996(17) 4_665 ?
 O4 Cu2 1.996(17) . ?
 O3 Cu1 2.323(17) . ?
 O3 Cu1 2.323(17) 7_556 ?
 O6 Zr2 2.273(6) 4_665 ?
 O6 C1 1.284(10) . ?
 C1 C2 1.546(12) . ?
 C11 C11 1.50(3) 16 ?
 C11 C10 1.402(11) 20 ?
 C11 C10 1.402(11) . ?
 C5 C4 1.353(13) . ?
 C5 C8 1.528(13) . ?
 C5 C6 1.425(13) . ?
 C10 C12 1.408(12) . ?
 C10 C8 1.403(12) . ?
 C4 H4 0.9500 . ?
 C4 C3 1.393(12) . ?
 C3 H3 0.9500 . ?
 C3 C2 1.315(12) . ?
 C12 C12 1.343(19) 16 ?
 C12 H12 0.9500 . ?
 C2 C7 1.356(13) . ?
 C8 C9 1.345(10) . ?
 C6 H6 0.9500 . ?
 C6 C7 1.381(13) . ?
 C7 H7 0.9500 . ?
 C9 C8 1.345(10) 20 ?
 C9 H9 0.9500 . ?
 Cu1 Zr2 3.250(18) 16_556 ?
 Cu1 O3 2.323(17) 16_556 ?
 Cu2 Zr2 3.12(2) 4_665 ?
 Cu2 O1 2.30(3) 4_665 ?
 Cu2 O4 1.996(17) 4_665 ?
 Cu2 Cu2 2.31(5) 4_665 ?

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 Zr1 Zr2 61.06(3) 4_665 . ?
 Zr2 Zr1 Zr2 60.08(3) 4_665 13_666 ?
 Zr2 Zr1 Zr2 61.06(3) 16_556 13_666 ?
 Zr2 Zr1 Zr2 60.08(3) 16_556 . ?
 Zr2 Zr1 Zr2 91.00(3) 13_666 . ?
 Zr2 Zr1 Zr2 90.99(3) 16_556 4_665 ?
 O1 Zr1 Zr2 90.0(2) 16_556 . ?
 O1 Zr1 Zr2 90.0(2) 16_556 4_665 ?
 O1 Zr1 Zr2 35.46(11) . 4_665 ?
 O1 Zr1 Zr2 35.46(11) 16_556 16_556 ?
 O1 Zr1 Zr2 35.46(11) . . ?
 O1 Zr1 Zr2 90.0(2) . 16_556 ?
 O1 Zr1 Zr2 35.46(11) 16_556 13_666 ?
 O1 Zr1 Zr2 90.0(2) . 13_666 ?
 O1 Zr1 O1 109.0(5) . 16_556 ?
 O1 Zr1 O2 70.78(16) . 19_665 ?
 O1 Zr1 O2 70.78(16) 16_556 19_665 ?
 O1 Zr1 O2 70.77(16) 16_556 . ?
 O1 Zr1 O2 70.78(16) . . ?
 O1 Zr1 O5 142.57(15) . 10_666 ?
 O1 Zr1 O5 78.8(2) 16_556 10_666 ?
 O1 Zr1 O5 142.57(14) 16_556 . ?
 O1 Zr1 O5 78.8(2) . . ?
 O1 Zr1 O5 78.8(2) . 19_665 ?
 O1 Zr1 O5 142.57(14) . 16_556 ?
 O1 Zr1 O5 78.8(2) 16_556 16_556 ?
 O1 Zr1 O5 142.57(15) 16_556 19_665 ?
 O2 Zr1 Zr2 35.32(12) 19_665 4_665 ?
 O2 Zr1 Zr2 91.2(2) 19_665 16_556 ?
 O2 Zr1 Zr2 91.2(2) 19_665 . ?
 O2 Zr1 Zr2 91.2(2) . 4_665 ?
 O2 Zr1 Zr2 35.32(12) . . ?
 O2 Zr1 Zr2 35.32(12) 19_665 13_666 ?
 O2 Zr1 Zr2 35.32(12) . 16_556 ?
 O2 Zr1 Zr2 91.2(2) . 13_666 ?
 O2 Zr1 O2 110.9(5) 19_665 . ?
 O5 Zr1 Zr2 111.06(14) . 13_666 ?
 O5 Zr1 Zr2 111.44(13) 16_556 16_556 ?
 O5 Zr1 Zr2 75.64(13) 19_665 . ?
 O5 Zr1 Zr2 166.63(14) 10_666 4_665 ?
 O5 Zr1 Zr2 111.06(14) 16_556 4_665 ?
 O5 Zr1 Zr2 166.63(14) 19_665 13_666 ?
 O5 Zr1 Zr2 111.44(13) . . ?
 O5 Zr1 Zr2 166.63(14) 16_556 . ?
 O5 Zr1 Zr2 166.63(14) . 16_556 ?
 O5 Zr1 Zr2 111.06(14) 19_665 16_556 ?
 O5 Zr1 Zr2 75.64(13) . 4_665 ?
 O5 Zr1 Zr2 111.44(13) 10_666 13_666 ?
 O5 Zr1 Zr2 75.64(13) 10_666 16_556 ?
 O5 Zr1 Zr2 75.64(13) 16_556 13_666 ?
 O5 Zr1 Zr2 111.06(14) 10_666 . ?
 O5 Zr1 Zr2 111.44(13) 19_665 4_665 ?
 O5 Zr1 O2 78.2(2) 10_666 . ?
 O5 Zr1 O2 78.2(2) 16_556 19_665 ?
 O5 Zr1 O2 142.24(14) 19_665 19_665 ?
 O5 Zr1 O2 78.2(2) 19_665 . ?
 O5 Zr1 O2 142.24(14) 10_666 19_665 ?
 O5 Zr1 O2 142.24(14) 16_556 . ?
 O5 Zr1 O2 142.24(14) . . ?
 O5 Zr1 O2 78.2(2) . 19_665 ?
 O5 Zr1 O5 74.3(3) 19_665 . ?
 O5 Zr1 O5 74.7(3) 10_666 19_665 ?
 O5 Zr1 O5 117.7(3) 10_666 . ?
 O5 Zr1 O5 74.7(3) 16_556 . ?
 O5 Zr1 O5 117.7(3) 19_665 16_556 ?
 O5 Zr1 O5 74.3(3) 10_666 16_556 ?
 O1 Zr2 O1 68.7(3) 4_665 . ?
 O1 Zr2 O4 87.1(3) 4_665 . ?
 O1 Zr2 O4 87.1(3) . . ?
 O1 Zr2 O6 139.6(2) 4_665 19_665 ?
 O1 Zr2 O6 75.1(2) 4_665 4_665 ?
 O1 Zr2 O6 75.1(2) . 19_665 ?
 O1 Zr2 O6 139.6(2) . 4_665 ?
 O1 Zr2 Cu1 104.0(4) . . ?
 O1 Zr2 Cu1 146.7(3) 4_665 . ?
 O1 Zr2 Cu1 146.7(3) . 7_556 ?
 O1 Zr2 Cu1 104.0(4) 4_665 7_556 ?
 O1 Zr2 Cu2 75.2(4) . . ?
 O1 Zr2 Cu2 47.5(5) 4_665 . ?
 O1 Zr2 Cu2 75.2(4) 4_665 4_665 ?
 O1 Zr2 Cu2 47.5(5) . 4_665 ?
 O2 Zr2 O1 109.5(3) . 4_665 ?
 O2 Zr2 O1 109.5(3) 7_556 . ?
 O2 Zr2 O1 72.5(3) 7_556 4_665 ?
 O2 Zr2 O1 72.5(3) . . ?
 O2 Zr2 O2 68.3(3) . 7_556 ?
 O2 Zr2 O4 145.81(17) 7_556 . ?
 O2 Zr2 O4 145.81(17) . . ?
 O2 Zr2 O3 84.5(3) . . ?
 O2 Zr2 O3 84.5(3) 7_556 . ?
 O2 Zr2 O6 75.0(2) . 19_665 ?
 O2 Zr2 O6 75.0(2) 7_556 4_665 ?
 O2 Zr2 O6 138.8(2) 7_556 19_665 ?
 O2 Zr2 O6 138.8(2) . 4_665 ?
 O2 Zr2 Cu1 40.6(4) . . ?
 O2 Zr2 Cu1 40.6(4) 7_556 7_556 ?
 O2 Zr2 Cu1 80.3(3) 7_556 . ?
 O2 Zr2 Cu1 80.3(3) . 7_556 ?
 O2 Zr2 Cu2 146.1(4) . . ?
 O2 Zr2 Cu2 146.1(4) 7_556 4_665 ?
 O2 Zr2 Cu2 114.4(6) . 4_665 ?
 O2 Zr2 Cu2 114.4(6) 7_556 . ?
 O4 Zr2 O6 73.36(18) . 19_665 ?
 O4 Zr2 O6 73.36(18) . 4_665 ?
 O4 Zr2 Cu1 125.8(3) . . ?
 O4 Zr2 Cu1 125.8(3) . 7_556 ?
 O4 Zr2 Cu2 39.6(5) . . ?
 O4 Zr2 Cu2 39.6(5) . 4_665 ?
 O3 Zr2 O1 145.29(17) . 4_665 ?
 O3 Zr2 O1 145.29(17) . . ?
 O3 Zr2 O4 98.8(4) . . ?
 O3 Zr2 O6 74.0(2) . 19_665 ?
 O3 Zr2 O6 74.0(2) . 4_665 ?
 O3 Zr2 Cu1 45.5(4) . 7_556 ?
 O3 Zr2 Cu1 45.5(4) . . ?
 O3 Zr2 Cu2 129.0(3) . . ?
 O3 Zr2 Cu2 129.0(3) . 4_665 ?
 O6 Zr2 O6 128.7(3) 19_665 4_665 ?
 O6 Zr2 Cu1 59.5(3) 19_665 . ?
 O6 Zr2 Cu1 59.5(3) 4_665 7_556 ?
 O6 Zr2 Cu1 116.2(4) 4_665 . ?
 O6 Zr2 Cu1 116.2(4) 19_665 7_556 ?
 O6 Zr2 Cu2 106.4(6) 4_665 4_665 ?
 O6 Zr2 Cu2 106.4(6) 19_665 . ?
 O6 Zr2 Cu2 67.2(4) 19_665 4_665 ?
 O6 Zr2 Cu2 67.2(4) 4_665 . ?
 Cu1 Zr2 Cu1 63.4(7) 7_556 . ?
 Cu2 Zr2 Cu1 125.1(6) 4_665 . ?
 Cu2 Zr2 Cu1 164.9(6) 4_665 7_556 ?
 Cu2 Zr2 Cu1 125.1(6) . 7_556 ?
 Cu2 Zr2 Cu1 164.9(6) . . ?
 Cu2 Zr2 Cu2 43.6(10) . 4_665 ?
 Zr1 O1 Zr2 109.5(3) . 4_665 ?
 Zr1 O1 Zr2 109.5(3) . . ?
 Zr1 O1 Cu2 146.0(8) . 4_665 ?
 Zr2 O1 Zr2 111.3(3) 4_665 . ?
 Zr2 O1 Cu2 88.7(4) . 4_665 ?
 Zr2 O1 Cu2 88.8(4) 4_665 4_665 ?
 Zr2 O2 Zr1 107.2(3) . . ?
 Zr2 O2 Zr1 107.2(3) 16_556 . ?
 Zr2 O2 Zr2 111.6(3) 16_556 . ?
 Zr2 O2 Cu1 99.4(4) . . ?
 Zr2 O2 Cu1 99.4(4) 16_556 . ?
 Cu1 O2 Zr1 131.4(7) . . ?
 C1 O5 Zr1 132.4(5) . . ?
 Cu2 O4 Zr2 96.4(9) 4_665 . ?
 Cu2 O4 Zr2 96.4(9) . . ?
 Cu2 O4 Cu2 70.8(13) . 4_665 ?
 Zr2 O3 Cu1 93.1(6) . . ?
 Zr2 O3 Cu1 93.1(6) . 7_556 ?
 Cu1 O3 Cu1 94.7(8) 7_556 . ?
 C1 O6 Zr2 134.6(5) . 4_665 ?
 O5 C1 O6 126.1(8) . . ?
 O5 C1 C2 117.2(8) . . ?
 O6 C1 C2 116.7(8) . . ?
 C10 C11 C11 118.5(6) . 16 ?
 C10 C11 C11 118.5(6) 20 16 ?
 C10 C11 C10 123.0(12) 20 . ?
 C4 C5 C8 119.9(9) . . ?
 C4 C5 C6 117.8(9) . . ?
 C6 C5 C8 122.4(10) . . ?
 C11 C10 C12 119.3(9) . . ?
 C11 C10 C8 116.7(9) . . ?
 C8 C10 C12 123.5(8) . . ?
 C5 C4 H4 119.5 . . ?
 C5 C4 C3 121.1(10) . . ?
 C3 C4 H4 119.5 . . ?
 C4 C3 H3 120.0 . . ?
 C2 C3 C4 120.1(10) . . ?
 C2 C3 H3 120.0 . . ?
 C10 C12 H12 119.0 . . ?
 C12 C12 C10 122.0(5) 16 . ?
 C12 C12 H12 119.0 16 . ?
 C3 C2 C1 118.9(9) . . ?
 C3 C2 C7 121.7(9) . . ?
 C7 C2 C1 119.4(9) . . ?
 C10 C8 C5 120.0(8) . . ?
 C9 C8 C5 120.5(9) . . ?
 C9 C8 C10 119.5(9) . . ?
 C5 C6 H6 120.4 . . ?
 C7 C6 C5 119.2(10) . . ?
 C7 C6 H6 120.4 . . ?
 C2 C7 C6 119.9(10) . . ?
 C2 C7 H7 120.0 . . ?
 C6 C7 H7 120.0 . . ?
 C8 C9 C8 124.5(12) . 20 ?
 C8 C9 H9 117.8 . . ?
 C8 C9 H9 117.8 20 . ?
 Zr2 Cu1 Zr2 65.2(4) . 16_556 ?
 O2 Cu1 Zr2 40.0(3) . 16_556 ?
 O2 Cu1 Zr2 40.0(3) . . ?
 O2 Cu1 O3 79.9(7) . 16_556 ?
 O2 Cu1 O3 79.9(7) . . ?
 O3 Cu1 Zr2 41.4(4) 16_556 16_556 ?
 O3 Cu1 Zr2 88.9(7) 16_556 . ?
 O3 Cu1 Zr2 41.4(4) . . ?
 O3 Cu1 Zr2 88.9(7) . 16_556 ?
 O3 Cu1 O3 85.3(8) 16_556 . ?
 Zr2 Cu2 Zr2 69.6(5) 4_665 . ?
 O1 Cu2 Zr2 43.7(4) 4_665 4_665 ?
 O1 Cu2 Zr2 43.7(4) 4_665 . ?
 O1 Cu2 Cu2 91.5(7) 4_665 4_665 ?
 O4 Cu2 Zr2 44.0(5) . . ?
 O4 Cu2 Zr2 102.1(9) 4_665 . ?
 O4 Cu2 Zr2 102.1(9) . 4_665 ?
 O4 Cu2 Zr2 44.0(5) 4_665 4_665 ?
 O4 Cu2 O1 87.7(8) . 4_665 ?
 O4 Cu2 O1 87.7(8) 4_665 4_665 ?
 O4 Cu2 O4 108.8(13) 4_665 . ?
 O4 Cu2 Cu2 54.6(7) 4_665 4_665 ?
 O4 Cu2 Cu2 54.6(7) . 4_665 ?
 Cu2 Cu2 Zr2 68.2(5) 4_665 . ?
 Cu2 Cu2 Zr2 68.2(5) 4_665 4_665 ?

_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 -0.819 -0.568 -0.057 17767.9 2257.8 ?


_olex2_submission_special_instructions  'No special instructions were received'


# start Validation Reply Form
_vrf_THETM01_p6mmm_a
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The single crystals after acid wash and post-synthetic
metalation diffracted weakly to a resolution of only 1.02 angstrom.
;
# end Validation Reply Form