data_1_sqd
_audit_creation_date               2018-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2016/6'
_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.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.5(C612.04 Fe6.93 N48 O64.51 Zr12)'
_chemical_formula_sum              'C293.65 Fe3.59 N24 O30.48 Zr6'
_chemical_formula_weight           5098.75
_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'
 'Fe' 'Fe' -1.1336 3.1974
 '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'
 '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             229
_space_group_name_H-M_alt          'I m -3 m'
_space_group_name_Hall             '-I 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+1/2, y+1/2, z+1/2'
 '-y+1/2, x+1/2, z+1/2'
 '-x+1/2, -y+1/2, z+1/2'
 'y+1/2, -x+1/2, z+1/2'
 'x+1/2, -z+1/2, y+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 'x+1/2, z+1/2, -y+1/2'
 'z+1/2, y+1/2, -x+1/2'
 '-x+1/2, y+1/2, -z+1/2'
 '-z+1/2, y+1/2, x+1/2'
 'z+1/2, x+1/2, y+1/2'
 'y+1/2, z+1/2, x+1/2'
 '-y+1/2, -z+1/2, x+1/2'
 'z+1/2, -x+1/2, -y+1/2'
 '-y+1/2, z+1/2, -x+1/2'
 '-z+1/2, -x+1/2, y+1/2'
 '-z+1/2, x+1/2, -y+1/2'
 'y+1/2, -z+1/2, -x+1/2'
 'y+1/2, x+1/2, -z+1/2'
 '-y+1/2, -x+1/2, -z+1/2'
 '-x+1/2, z+1/2, y+1/2'
 '-x+1/2, -z+1/2, -y+1/2'
 'z+1/2, -y+1/2, x+1/2'
 '-z+1/2, -y+1/2, -x+1/2'
 '-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+1/2, -y+1/2, -z+1/2'
 'y+1/2, -x+1/2, -z+1/2'
 'x+1/2, y+1/2, -z+1/2'
 '-y+1/2, x+1/2, -z+1/2'
 '-x+1/2, z+1/2, -y+1/2'
 '-x+1/2, y+1/2, z+1/2'
 '-x+1/2, -z+1/2, y+1/2'
 '-z+1/2, -y+1/2, x+1/2'
 'x+1/2, -y+1/2, z+1/2'
 'z+1/2, -y+1/2, -x+1/2'
 '-z+1/2, -x+1/2, -y+1/2'
 '-y+1/2, -z+1/2, -x+1/2'
 'y+1/2, z+1/2, -x+1/2'
 '-z+1/2, x+1/2, y+1/2'
 'y+1/2, -z+1/2, x+1/2'
 'z+1/2, x+1/2, -y+1/2'
 'z+1/2, -x+1/2, y+1/2'
 '-y+1/2, z+1/2, x+1/2'
 '-y+1/2, -x+1/2, z+1/2'
 'y+1/2, x+1/2, z+1/2'
 'x+1/2, -z+1/2, -y+1/2'
 'x+1/2, z+1/2, y+1/2'
 '-z+1/2, y+1/2, -x+1/2'
 'z+1/2, y+1/2, x+1/2'

_cell_length_a                     25.1652(2)
_cell_length_b                     25.1652(2)
_cell_length_c                     25.1652(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       15936.8(4)
_cell_formula_units_Z              1.99968
_cell_measurement_reflns_used      8103
_cell_measurement_temperature      296(2)
_cell_measurement_theta_max        49.17
_cell_measurement_theta_min        2.48
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      3.290
_exptl_absorpt_correction_T_max    0.7498
_exptl_absorpt_correction_T_min    0.4359
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1194 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.5814.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              black
_exptl_crystal_density_diffrn      1.062
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               5014
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0367
_diffrn_reflns_av_unetI/netI       0.0123
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  1.000
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -22
_diffrn_reflns_limit_k_max         24
_diffrn_reflns_limit_k_min         -24
_diffrn_reflns_limit_l_max         16
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              19393
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  1.000
_diffrn_reflns_theta_full          49.708
_diffrn_reflns_theta_max           49.708
_diffrn_reflns_theta_min           2.483
_diffrn_ambient_temperature        296.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  1.000
_diffrn_measurement_device_type    'Bruker APEX-II CCD'
_diffrn_measurement_method         'φ and ω scans'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_diffrn_standards_number           0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  777
_reflns_number_total               834
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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    'XL (Sheldrick, 2008)'
_computing_structure_solution      ?
_refine_diff_density_max           3.990
_refine_diff_density_min           -1.037
_refine_diff_density_rms           0.270
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     3.674
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       72
_refine_ls_number_reflns           834
_refine_ls_number_restraints       8
_refine_ls_R_factor_all            0.2518
_refine_ls_R_factor_gt             0.2479
_refine_ls_restrained_S_all        3.658
_refine_ls_shift/su_max            0.019
_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            0.6258
_refine_ls_wR_factor_ref           0.6326
_refine_special_details            ?
_olex2_refinement_description
;
1. Restrained distances
 C2-C1
 1.37 with sigma of 0.02
 N1-C2
 1.36 with sigma of 0.02
2. Restrained planarity
 C10, C11, C12, C13
 with sigma of 0.1
3. Rigid bond restraints
 C4, C6, C5, C7, C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C10, C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C10) = Uanis(C11) = Uanis(C12) = Uanis(C13)
Uiso(C6) = Uiso(C5) = Uiso(C4) = Uiso(C9) = Uiso(C8) = Uiso(C7)
Uiso(C2) = Uiso(C1) = Uiso(C1) = Uiso(C2)
5.a Fitted hexagon refined as free rotating group:
 C9(C4,C5,C6,C7,C8)
;
_atom_sites_solution_hydrogens     .
_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 0.40165(14) 0.500000 0.500000 0.068(3) Uani 1 8 d S T P . .
 Fe1 Fe 0.1021(16) 0.500000 0.500000 0.18(2) Uani 0.58(5) 8 d S T P . .
 N1 N 0.091(2) 0.4203(11) 0.500000 0.166(19) Uani 1 2 d DS T P . .
 C3 C 0.078(2) 0.4009(10) 0.4009(10) 0.15(2) Uani 1 2 d S T P . .
 C2 C 0.0872(16) 0.3862(11) 0.4573(11) 0.146(13) Uiso 0.825(11) 1 d D U . . .
 C1 C 0.0843(12) 0.3342(12) 0.4756(11) 0.146(11) Uiso 1 1 d D . . . .
 O1 O 0.3558(11) 0.4255(13) 0.500000 0.080(15) Uiso 0.60(7) 2 d S T P . .
 O2 O 0.196(4) 0.500000 0.500000 0.21(3) Uiso 1 8 d S T P . .
 O3 O 0.000000 0.500000 0.500000 0.27(9) Uani 1 16 d S T P . .
 C14 C 0.3758(10) 0.3758(10) 0.500000 0.067(9) Uiso 1 4 d S TU P . .
 C9 C 0.1205(18) 0.340(2) 0.340(2) 0.13(3) Uiso 0.48(4) 2 d S TU P . .
 C4 C 0.084(2) 0.337(2) 0.3791(16) 0.130(19) Uiso 0.29(6) 1 d G U . . .
 C5 C 0.0334(19) 0.316(2) 0.370(3) 0.130(19) Uiso 0.18(5) 1 d G U . . .
 C6 C 0.0199(19) 0.298(2) 0.320(3) 0.130(19) Uiso 0.35(6) 1 d G U . . .
 C7 C 0.057(2) 0.300(3) 0.279(2) 0.130(19) Uiso 0.22(5) 1 d G U . . .
 C8 C 0.107(2) 0.321(3) 0.2877(14) 0.130(19) Uiso 0.19(5) 1 d G U . . .
 C10 C 0.065(4) 0.2459(16) 0.2459(16) 0.29(3) Uani 1 2 d S TU P . .
 C12 C 0.039(2) 0.1539(15) 0.2111(18) 0.29(3) Uani 1 1 d . U . . .
 C11 C 0.058(4) 0.192(4) 0.257(4) 0.29(3) Uani 0.46(8) 1 d . U . . .
 C13 C 0.030(5) 0.1650(19) 0.1650(19) 0.29(3) Uani 0.75(12) 2 d S TU P . .
 O1AA O 0.0471(9) 0.0471(9) 0.0471(9) 0.091(12) Uani 1 6 d S T P . .
 O4 O -0.037(5) 0.500000 0.500000 0.00(7) Uiso 0.14(14) 8 d S T 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 Zr1 3.500(5) 56_665 ?
 Zr1 Zr1 3.500(5) 2_655 ?
 Zr1 Zr1 3.500(5) 8_556 ?
 Zr1 Zr1 3.500(5) 50_566 ?
 Zr1 O1 2.20(3) 5_565 ?
 Zr1 O1 2.20(3) . ?
 Zr1 O1 2.20(3) 7_556 ?
 Zr1 O1 2.20(3) 6_566 ?
 Zr1 O1AA 2.115(12) 73 ?
 Zr1 O1AA 2.115(12) 76 ?
 Zr1 O1AA 2.115(12) 26 ?
 Zr1 O1AA 2.115(12) 27 ?
 Fe1 N1 2.03(3) 5_565 ?
 Fe1 N1 2.03(3) . ?
 Fe1 N1 2.03(3) 6_566 ?
 Fe1 N1 2.03(3) 7_556 ?
 Fe1 O2 2.36(10) . ?
 Fe1 O4 1.64(13) 49_566 ?
 N1 C2 1.379(19) 51_556 ?
 N1 C2 1.379(19) . ?
 C3 C2 1.48(3) 70 ?
 C3 C2 1.48(3) . ?
 C3 C4 1.71(5) 70 ?
 C3 C4 1.71(6) . ?
 C2 C1 1.388(19) . ?
 C1 C1 1.23(5) 51_556 ?
 O1 C14 1.35(4) . ?
 O3 O4 0.93(13) . ?
 O3 O4 0.93(13) 49_566 ?
 C14 C13 1.63(8) 80 ?
 C14 C13 1.63(8) 84 ?
 C9 C4 1.36(3) 70 ?
 C9 C4 1.36(5) . ?
 C9 C8 1.43(6) . ?
 C9 C8 1.43(5) 70 ?
 C4 C4 1.50(6) 70 ?
 C4 C5 1.3900(16) . ?
 C4 C8 2.01(8) 70 ?
 C5 C5 1.92(11) 70 ?
 C5 C5 1.68(10) 54 ?
 C5 C6 1.90(9) 54 ?
 C5 C6 1.86(11) 70 ?
 C5 C6 1.39(4) . ?
 C6 C6 0.79(12) 70 ?
 C6 C6 1.28(11) 21 ?
 C6 C6 1.00(9) 54 ?
 C6 C7 1.39(3) . ?
 C6 C7 1.15(3) 70 ?
 C7 C7 0.76(8) 70 ?
 C7 C8 1.68(4) 70 ?
 C7 C8 1.3900(13) . ?
 C7 C10 1.61(10) . ?
 C8 C8 1.18(7) 70 ?
 C10 C11 1.41(10) 70 ?
 C10 C11 1.41(10) . ?
 C12 C12 2.04(9) 70 ?
 C12 C12 1.99(12) 54 ?
 C12 C11 1.56(8) . ?
 C12 C13 1.22(5) . ?
 C13 C13 1.5(2) 54 ?

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
 Zr1 Zr1 Zr1 60.0 50_566 8_556 ?
 Zr1 Zr1 Zr1 60.0 8_556 2_655 ?
 Zr1 Zr1 Zr1 90.0 50_566 2_655 ?
 Zr1 Zr1 Zr1 60.0 50_566 56_665 ?
 Zr1 Zr1 Zr1 60.0 2_655 56_665 ?
 Zr1 Zr1 Zr1 90.0 8_556 56_665 ?
 O1 Zr1 Zr1 76.6(8) 7_556 8_556 ?
 O1 Zr1 Zr1 111.7(5) . 56_665 ?
 O1 Zr1 Zr1 166.6(8) 5_565 8_556 ?
 O1 Zr1 Zr1 111.7(5) 6_566 8_556 ?
 O1 Zr1 Zr1 166.6(8) 7_556 56_665 ?
 O1 Zr1 Zr1 166.6(8) . 50_566 ?
 O1 Zr1 Zr1 111.7(5) . 8_556 ?
 O1 Zr1 Zr1 111.7(5) 5_565 50_566 ?
 O1 Zr1 Zr1 76.6(8) 5_565 56_665 ?
 O1 Zr1 Zr1 111.7(5) 7_556 50_566 ?
 O1 Zr1 Zr1 111.7(5) 6_566 56_665 ?
 O1 Zr1 Zr1 111.7(5) 7_556 2_655 ?
 O1 Zr1 Zr1 76.6(8) 6_566 50_566 ?
 O1 Zr1 Zr1 76.6(8) . 2_655 ?
 O1 Zr1 Zr1 111.7(5) 5_565 2_655 ?
 O1 Zr1 Zr1 166.6(8) 6_566 2_655 ?
 O1 Zr1 O1 116.8(15) . 6_566 ?
 O1 Zr1 O1 74.1(7) . 5_565 ?
 O1 Zr1 O1 74.1(7) . 7_556 ?
 O1 Zr1 O1 74.1(7) 5_565 6_566 ?
 O1 Zr1 O1 74.1(7) 7_556 6_566 ?
 O1 Zr1 O1 116.8(15) 5_565 7_556 ?
 O1AA Zr1 Zr1 34.2(5) 76 50_566 ?
 O1AA Zr1 Zr1 34.2(5) 76 56_665 ?
 O1AA Zr1 Zr1 34.2(5) 26 50_566 ?
 O1AA Zr1 Zr1 34.2(5) 73 2_655 ?
 O1AA Zr1 Zr1 88.0(9) 26 2_655 ?
 O1AA Zr1 Zr1 34.2(5) 73 56_665 ?
 O1AA Zr1 Zr1 34.2(5) 27 2_655 ?
 O1AA Zr1 Zr1 88.0(9) 73 50_566 ?
 O1AA Zr1 Zr1 88.0(9) 26 56_665 ?
 O1AA Zr1 Zr1 34.2(5) 26 8_556 ?
 O1AA Zr1 Zr1 88.0(9) 27 56_665 ?
 O1AA Zr1 Zr1 88.0(9) 76 8_556 ?
 O1AA Zr1 Zr1 88.0(9) 27 50_566 ?
 O1AA Zr1 Zr1 34.2(5) 27 8_556 ?
 O1AA Zr1 Zr1 88.0(9) 73 8_556 ?
 O1AA Zr1 Zr1 88.0(9) 76 2_655 ?
 O1AA Zr1 O1 142.8(3) 26 5_565 ?
 O1AA Zr1 O1 142.8(3) 27 6_566 ?
 O1AA Zr1 O1 80.9(10) 26 6_566 ?
 O1AA Zr1 O1 80.9(10) 76 5_565 ?
 O1AA Zr1 O1 142.8(3) 76 7_556 ?
 O1AA Zr1 O1 142.8(3) 27 5_565 ?
 O1AA Zr1 O1 80.9(10) 73 . ?
 O1AA Zr1 O1 80.9(10) 73 5_565 ?
 O1AA Zr1 O1 80.9(10) 26 7_556 ?
 O1AA Zr1 O1 142.8(3) 76 . ?
 O1AA Zr1 O1 80.9(10) 27 7_556 ?
 O1AA Zr1 O1 80.9(10) 27 . ?
 O1AA Zr1 O1 142.8(3) 26 . ?
 O1AA Zr1 O1 142.8(3) 73 6_566 ?
 O1AA Zr1 O1 80.9(10) 76 6_566 ?
 O1AA Zr1 O1 142.8(3) 73 7_556 ?
 O1AA Zr1 O1AA 68.2(11) 76 73 ?
 O1AA Zr1 O1AA 105(2) 76 27 ?
 O1AA Zr1 O1AA 68.2(11) 26 27 ?
 O1AA Zr1 O1AA 68.2(11) 27 73 ?
 O1AA Zr1 O1AA 68.2(11) 26 76 ?
 O1AA Zr1 O1AA 105(2) 26 73 ?
 N1 Fe1 N1 164(4) 5_565 7_556 ?
 N1 Fe1 N1 164(4) 6_566 . ?
 N1 Fe1 N1 88.9(5) 7_556 . ?
 N1 Fe1 N1 88.9(5) 7_556 6_566 ?
 N1 Fe1 N1 88.9(5) 5_565 . ?
 N1 Fe1 N1 88.9(5) 5_565 6_566 ?
 N1 Fe1 O2 98.0(18) 6_566 . ?
 N1 Fe1 O2 98.0(18) 7_556 . ?
 N1 Fe1 O2 98.0(18) 5_565 . ?
 N1 Fe1 O2 98.0(18) . . ?
 O4 Fe1 N1 82.0(18) 49_566 5_565 ?
 O4 Fe1 N1 82.0(18) 49_566 . ?
 O4 Fe1 N1 82.0(18) 49_566 6_566 ?
 O4 Fe1 N1 82.0(18) 49_566 7_556 ?
 O4 Fe1 O2 180.000(12) 49_566 . ?
 C2 N1 Fe1 128.7(16) . . ?
 C2 N1 Fe1 128.7(16) 51_556 . ?
 C2 N1 C2 103(3) 51_556 . ?
 C2 C3 C2 117(3) . 70 ?
 C2 C3 C4 144(3) . 70 ?
 C2 C3 C4 144(3) 70 . ?
 C2 C3 C4 93.3(19) . . ?
 C2 C3 C4 93.3(17) 70 70 ?
 C4 C3 C4 52(2) . 70 ?
 N1 C2 C3 127(3) . . ?
 N1 C2 C1 109(3) . . ?
 C1 C2 C3 123(2) . . ?
 C1 C1 C2 109.4(16) 51_556 . ?
 C14 O1 Zr1 126(2) . . ?
 O4 O3 O4 180.000(13) . 49_566 ?
 O1 C14 O1 134(4) 19_556 . ?
 O1 C14 C13 110.4(18) 19_556 80 ?
 O1 C14 C13 110.4(18) . 84 ?
 O1 C14 C13 110.4(18) 19_556 84 ?
 O1 C14 C13 110.4(18) . 80 ?
 C13 C14 C13 54(9) 84 80 ?
 C4 C9 C4 67(2) 70 . ?
 C4 C9 C8 92(3) . 70 ?
 C4 C9 C8 119.5(7) 70 70 ?
 C4 C9 C8 92(2) 70 . ?
 C4 C9 C8 119.5(19) . . ?
 C8 C9 C8 49(2) . 70 ?
 C3 C4 C8 148(2) . 70 ?
 C9 C4 C3 105(3) . . ?
 C9 C4 C4 56.6(11) . 70 ?
 C9 C4 C8 45(3) . 70 ?
 C4 C4 C3 64(2) 70 . ?
 C4 C4 C8 86(3) 70 70 ?
 C5 C4 C3 109(4) . . ?
 C5 C4 C9 121(2) . . ?
 C5 C4 C4 98.8(3) . 70 ?
 C5 C4 C8 84.8(6) . 70 ?
 C4 C5 C5 81.2(5) . 70 ?
 C4 C5 C5 155.53(19) . 54 ?
 C4 C5 C6 108.0(16) . 70 ?
 C4 C5 C6 120.0(3) . . ?
 C4 C5 C6 148(2) . 54 ?
 C5 C5 C5 90.0(5) 54 70 ?
 C5 C5 C6 79.4(7) 54 70 ?
 C5 C5 C6 45(2) 54 54 ?
 C6 C5 C5 75.8(3) . 54 ?
 C6 C5 C5 43(3) 70 70 ?
 C6 C5 C5 72.7(18) 54 70 ?
 C6 C5 C5 66.0(12) . 70 ?
 C6 C5 C6 40(3) 70 54 ?
 C6 C5 C6 23(3) . 70 ?
 C6 C5 C6 31(2) . 54 ?
 C5 C6 C5 59(2) . 54 ?
 C5 C6 C5 71(2) . 70 ?
 C5 C6 C5 85.5(18) 70 54 ?
 C5 C6 C7 120.0(17) . . ?
 C6 C6 C5 104.2(17) 54 . ?
 C6 C6 C5 45(4) 54 54 ?
 C6 C6 C5 43(4) 70 70 ?
 C6 C6 C5 107(2) 70 54 ?
 C6 C6 C5 114(3) 70 . ?
 C6 C6 C5 116.3(17) 21 . ?
 C6 C6 C5 72(7) 21 70 ?
 C6 C6 C5 100.6(4) 54 70 ?
 C6 C6 C5 68(5) 21 54 ?
 C6 C6 C6 52(8) 70 21 ?
 C6 C6 C6 38(8) 54 21 ?
 C6 C6 C6 90.0(16) 70 54 ?
 C6 C6 C7 56.0(18) 70 . ?
 C6 C6 C7 143(4) 54 70 ?
 C6 C6 C7 100(6) 21 . ?
 C6 C6 C7 132(3) 54 . ?
 C6 C6 C7 89(5) 70 70 ?
 C7 C6 C5 104(4) 70 70 ?
 C7 C6 C5 162.54(10) . 54 ?
 C7 C6 C5 110(3) 70 . ?
 C7 C6 C5 78.3(18) . 70 ?
 C7 C6 C5 163(5) 70 54 ?
 C7 C6 C6 128(8) 70 21 ?
 C7 C6 C7 33(4) 70 . ?
 C6 C7 C6 35(6) 70 . ?
 C6 C7 C8 119.9(11) 70 . ?
 C6 C7 C8 115(4) 70 70 ?
 C6 C7 C8 91.1(15) . 70 ?
 C6 C7 C10 116(4) . . ?
 C6 C7 C10 133(5) 70 . ?
 C7 C7 C6 91(6) 70 70 ?
 C7 C7 C6 56.0(7) 70 . ?
 C7 C7 C8 98.8(6) 70 . ?
 C7 C7 C8 55(2) 70 70 ?
 C7 C7 C10 76.3(14) 70 . ?
 C8 C7 C6 120.0(14) . . ?
 C8 C7 C8 44.1(19) . 70 ?
 C8 C7 C10 106(5) . . ?
 C10 C7 C8 94(3) . 70 ?
 C9 C8 C4 43(2) . 70 ?
 C9 C8 C7 103(2) . 70 ?
 C7 C8 C9 119.5(7) . . ?
 C7 C8 C4 96.5(5) . 70 ?
 C7 C8 C4 97.4(10) 70 70 ?
 C7 C8 C7 27(2) . 70 ?
 C8 C8 C9 65.5(8) 70 . ?
 C8 C8 C4 94(2) 70 70 ?
 C8 C8 C7 81.2 70 . ?
 C8 C8 C7 55(2) 70 70 ?
 C7 C10 C7 27(3) . 70 ?
 C11 C10 C7 108(5) . 70 ?
 C11 C10 C7 135(5) . . ?
 C11 C10 C7 108(4) 70 . ?
 C11 C10 C7 135(5) 70 70 ?
 C11 C10 C11 112(8) . 70 ?
 C12 C12 C12 89.998(3) 54 70 ?
 C11 C12 C12 107(3) . 54 ?
 C11 C12 C12 95(4) . 70 ?
 C13 C12 C12 78(6) . 54 ?
 C13 C12 C12 33(3) . 70 ?
 C13 C12 C11 129(6) . . ?
 C10 C11 C12 119(8) . . ?
 C12 C13 C14 123(3) . 82_455 ?
 C12 C13 C14 123(3) 70 82_455 ?
 C12 C13 C12 113(6) 70 . ?
 C12 C13 C13 102(6) 70 54 ?
 C12 C13 C13 102(6) . 54 ?
 C13 C13 C14 63(4) 54 82_455 ?
 Zr1 O1AA Zr1 111.7(9) 73 32_445 ?
 Zr1 O1AA Zr1 111.7(9) 32_445 74_455 ?
 Zr1 O1AA Zr1 111.7(9) 73 74_455 ?
 O3 O4 Fe1 180.0 . 49_566 ?

_olex2_submission_special_instructions  'No special instructions were received'
