data_1
_audit_creation_date               2018-08-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C216 Fe3 N12 O32 Zr6'
_chemical_formula_sum              'C216 Fe3 N12 O32 Zr6'
_chemical_formula_weight           3989.15
_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             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'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'z, x, y'
 'z, -x, -y'
 '-z, -x, y'
 '-z, x, -y'
 'y, z, x'
 '-y, z, -x'
 'y, -z, -x'
 '-y, -z, x'
 'y, x, -z'
 '-y, -x, -z'
 'y, -x, z'
 '-y, x, z'
 'x, z, -y'
 '-x, z, y'
 '-x, -z, -y'
 'x, -z, y'
 'z, y, -x'
 'z, -y, x'
 '-z, y, x'
 '-z, -y, -x'
 '-x, -y, -z'
 'x, y, -z'
 'x, -y, z'
 '-x, y, z'
 '-z, -x, -y'
 '-z, x, y'
 'z, x, -y'
 'z, -x, y'
 '-y, -z, -x'
 'y, -z, x'
 '-y, z, x'
 'y, z, -x'
 '-y, -x, z'
 'y, x, z'
 '-y, x, -z'
 'y, -x, -z'
 '-x, -z, y'
 'x, -z, -y'
 'x, z, y'
 '-x, z, -y'
 '-z, -y, x'
 '-z, y, -x'
 'z, -y, -x'
 'z, y, x'

_cell_length_a                     25.40240(10)
_cell_length_b                     25.40240(10)
_cell_length_c                     25.40240(10)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       16391.71(19)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      4343
_cell_measurement_temperature      296(2)
_cell_measurement_theta_max        48.13
_cell_measurement_theta_min        2.46
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      1.446
_exptl_absorpt_correction_T_max    0.7496
_exptl_absorpt_correction_T_min    0.3626
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1346 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.4837.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'dark red'
_exptl_crystal_density_diffrn      0.404
_exptl_crystal_density_meas        .
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1954
_exptl_crystal_size_max            ?
_exptl_crystal_size_mid            ?
_exptl_crystal_size_min            ?
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0992
_diffrn_reflns_av_unetI/netI       0.0280
_diffrn_reflns_Laue_measured_fraction_full  0.956
_diffrn_reflns_Laue_measured_fraction_max  0.956
_diffrn_reflns_limit_h_max         23
_diffrn_reflns_limit_h_min         -17
_diffrn_reflns_limit_k_max         21
_diffrn_reflns_limit_k_min         -24
_diffrn_reflns_limit_l_max         24
_diffrn_reflns_limit_l_min         -24
_diffrn_reflns_number              51282
_diffrn_reflns_point_group_measured_fraction_full  0.956
_diffrn_reflns_point_group_measured_fraction_max  0.956
_diffrn_reflns_theta_full          48.655
_diffrn_reflns_theta_max           48.655
_diffrn_reflns_theta_min           2.460
_diffrn_ambient_temperature        296.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.956
_diffrn_measured_fraction_theta_max  0.956
_diffrn_measurement_device_type    'CCD area detector'
_diffrn_measurement_method         'phi and omega scans'
_diffrn_radiation_monochromator    'graphite'
_diffrn_radiation_type             CuK\a
_diffrn_radiation_wavelength       1.54178
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1397
_reflns_number_total               1560
_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      'XT (Sheldrick, 2015)'
_refine_diff_density_max           1.107
_refine_diff_density_min           -0.813
_refine_diff_density_rms           0.059
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.179
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       62
_refine_ls_number_reflns           1560
_refine_ls_number_restraints       90
_refine_ls_R_factor_all            0.0666
_refine_ls_R_factor_gt             0.0620
_refine_ls_restrained_S_all        1.213
_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)+(0.0811P)²+32.4588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1697
_refine_ls_wR_factor_ref           0.1729
_refine_special_details            ?
_olex2_refinement_description
;
1. Restrained distances
 C8-C9
 1.339 with sigma of 0.02
 C6-C7 \\sim C9-C8
 with sigma of 0.02
 C8-C8_$1 \\sim C7-C7_$1
 with sigma of 0.02
 C8-C7 \\sim C8_$2-C7_$2
 with sigma of 0.02
 C6-C7_$2 \\sim C9-C8_$2
 with sigma of 0.02
 C8_$2-C8 \\sim C7_$2-C7
 with sigma of 0.02
 C2-C3_$1 \\sim C5-C4_$1
 with sigma of 0.02
 C11A-C12A \\sim C11-C12
 with sigma of 0.02
2. Restrained planarity
 C7, C7_$2, C8_$2, C8
 with sigma of 0.1
 C7_$2, C7, C8_$2, C8
 with sigma of 0.1
 C3, C3_$1, C4, C4_$1
 with sigma of 0.1
 C2, C5, C3, C4
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C8 \\sim C9: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of
0.03 and sigma for terminal atoms of 0.12
Uanis(C10) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(Fe1) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.1
Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq: with sigma of 0.08 and sigma for terminal atoms of 1
Uanis(C3) = Uanis(C4) = Uanis(C5) = Uanis(C2)
Uanis(C6) = Uanis(C7) = Uanis(C8) = Uanis(C9)
Uanis(C10) = Uanis(C11) = Uanis(C12)
Uanis(Fe1) = Uanis(Fe1A)
Uanis(N1) = Uanis(N1A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
4. Others
 Fixed Sof: C7(0.5) C8(0.5) Fe1(0.03125) N1(0.125) C10(0.125) C11(0.25)
 C12(0.25) Fe1A(0.03125) C12A(0.25) C11A(0.25) N1A(0.125) C10A(0.125)
;
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary       dual
_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 0.59732(4) 0.500000 0.500000 0.0164(4) Uani 1 8 d S T P . .
 O1 O 0.64030(16) 0.57602(17) 0.500000 0.0338(11) Uani 1 2 d S T P . .
 O2 O 0.5481(2) 0.4519(2) 0.4519(2) 0.065(3) Uani 1 6 d S T P . .
 C1 C 0.6249(3) 0.6249(3) 0.500000 0.045(3) Uani 1 4 d S T P . .
 C2 C 0.6662(3) 0.6662(3) 0.500000 0.118(2) Uani 1 4 d DS T P . .
 C5 C 0.7427(3) 0.7427(3) 0.500000 0.118(2) Uani 1 4 d DS TU P . .
 C6 C 0.7855(4) 0.7855(4) 0.500000 0.172(5) Uani 1 4 d DS TU P A .
 C7 C 0.7867(5) 0.8235(5) 0.4585(6) 0.172(5) Uani 0.5 1 d D U . A 1
 C8 C 0.8244(5) 0.8611(5) 0.4587(6) 0.172(5) Uani 0.5 1 d D U . A 1
 C9 C 0.8624(4) 0.8624(4) 0.500000 0.172(5) Uani 1 4 d DS TU P . .
 Fe1 Fe 1.000000 1.000000 0.500000 0.063(3) Uani 0.5 16 d S TU P A 1
 N1 N 1.000000 0.9235(6) 0.500000 0.036(4) Uani 0.5 4 d S TU P A 1
 C10 C 0.9045(6) 0.9045(6) 0.500000 0.056(3) Uani 0.5 4 d S TU P A 1
 C11 C 0.9566(6) 0.8873(6) 0.500000 0.056(3) Uani 0.5 2 d DS TU P A 1
 C12 C 0.9731(6) 0.8356(6) 0.500000 0.056(3) Uani 0.5 2 d DS TU P A 1
 C3 C 0.7173(3) 0.6517(4) 0.500000 0.118(2) Uani 1 2 d DS TU P B 2
 C4 C 0.7560(4) 0.6914(3) 0.500000 0.118(2) Uani 1 2 d DS TU P B 2
 Fe1A Fe 1.000000 1.000000 0.4593(5) 0.063(3) Uani 0.25 8 d S T P A 2
 C12A C 0.9731(8) 0.8352(8) 0.4627(8) 0.056(3) Uani 0.25 1 d D . . A 2
 C11A C 0.9558(9) 0.8866(8) 0.4664(9) 0.056(3) Uani 0.25 1 d D . . A 2
 N1A N 1.000000 0.9198(8) 0.4652(8) 0.036(4) Uani 0.25 2 d S T P A 2
 C10A C 0.9056(9) 0.9056(9) 0.4643(12) 0.056(3) Uani 0.25 2 d S T P A 2


_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 3.4961(14) 5 ?
 Zr1 Zr1 3.4961(14) 9 ?
 Zr1 Zr1 3.4961(14) 29_666 ?
 Zr1 Zr1 3.4961(14) 33_666 ?
 Zr1 O1 2.218(4) 17_556 ?
 Zr1 O1 2.218(4) 43 ?
 Zr1 O1 2.218(4) . ?
 Zr1 O1 2.218(4) 27_565 ?
 Zr1 O2 2.134(4) 26_556 ?
 Zr1 O2 2.134(4) 27_565 ?
 Zr1 O2 2.133(4) . ?
 Zr1 O2 2.134(4) 4_566 ?
 O1 C1 1.301(6) . ?
 C1 C2 1.483(16) . ?
 C2 C3 1.350(10) . ?
 C2 C3 1.350(10) 38 ?
 C5 C6 1.535(18) . ?
 C5 C4 1.346(9) 38 ?
 C5 C4 1.346(9) . ?
 C6 C7 1.429(12) 13_556 ?
 C6 C7 1.429(12) 38 ?
 C6 C7 1.429(12) . ?
 C6 C7 1.429(12) 26_556 ?
 C7 C7 1.32(2) 38 ?
 C7 C8 1.892(19) 38 ?
 C7 C8 1.355(17) . ?
 C8 C8 1.32(2) 38 ?
 C8 C9 1.426(11) . ?
 C9 C10 1.51(3) . ?
 C9 C10A 1.80(3) 26_556 ?
 C9 C10A 1.80(3) . ?
 Fe1 N1 1.943(15) . ?
 Fe1 N1 1.943(15) 25_776 ?
 Fe1 N1 1.943(15) 37_775 ?
 Fe1 N1 1.943(15) 13_556 ?
 N1 C11 1.435(17) . ?
 N1 C11 1.436(18) 3_756 ?
 C10 C11 1.394(18) 13_556 ?
 C10 C11 1.394(18) . ?
 C11 C12 1.380(16) . ?
 C12 C12 1.36(3) 3_756 ?
 C3 C4 1.409(12) . ?
 Fe1A Fe1A 2.07(3) 25_776 ?
 Fe1A N1A 2.04(2) 2_775 ?
 Fe1A N1A 2.04(2) . ?
 Fe1A N1A 2.04(2) 37_775 ?
 Fe1A N1A 2.04(2) 38 ?
 C12A C12A 1.37(4) 28_755 ?
 C12A C12A 1.90(4) 26_556 ?
 C12A C11A 1.380(19) . ?
 C11A C11A 1.71(4) 26_556 ?
 C11A N1A 1.40(2) . ?
 C11A C10A 1.37(2) . ?
 N1A N1A 1.77(4) 26_556 ?
 C10A C10A 1.81(6) 26_556 ?

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 9 5 ?
 Zr1 Zr1 Zr1 90.000(1) 29_666 5 ?
 Zr1 Zr1 Zr1 60.0 33_666 5 ?
 Zr1 Zr1 Zr1 90.000(1) 33_666 9 ?
 Zr1 Zr1 Zr1 60.0 29_666 9 ?
 Zr1 Zr1 Zr1 60.0 33_666 29_666 ?
 O1 Zr1 Zr1 164.48(11) 43 33_666 ?
 O1 Zr1 Zr1 74.48(11) . 5 ?
 O1 Zr1 Zr1 110.37(7) . 9 ?
 O1 Zr1 Zr1 74.48(11) 17_556 33_666 ?
 O1 Zr1 Zr1 164.48(11) 17_556 9 ?
 O1 Zr1 Zr1 110.37(7) 27_565 33_666 ?
 O1 Zr1 Zr1 110.37(7) 17_556 5 ?
 O1 Zr1 Zr1 110.37(7) . 33_666 ?
 O1 Zr1 Zr1 74.48(11) 43 9 ?
 O1 Zr1 Zr1 110.37(7) 43 29_666 ?
 O1 Zr1 Zr1 164.48(11) 27_565 5 ?
 O1 Zr1 Zr1 110.37(7) 17_556 29_666 ?
 O1 Zr1 Zr1 110.37(7) 43 5 ?
 O1 Zr1 Zr1 74.48(11) 27_565 29_666 ?
 O1 Zr1 Zr1 164.48(11) . 29_666 ?
 O1 Zr1 Zr1 110.37(7) 27_565 9 ?
 O1 Zr1 O1 75.98(10) 17_556 27_565 ?
 O1 Zr1 O1 121.0(2) 43 17_556 ?
 O1 Zr1 O1 75.98(10) 43 27_565 ?
 O1 Zr1 O1 75.98(10) 43 . ?
 O1 Zr1 O1 121.0(2) 27_565 . ?
 O1 Zr1 O1 75.98(10) 17_556 . ?
 O2 Zr1 Zr1 34.98(13) 27_565 33_666 ?
 O2 Zr1 Zr1 89.5(2) 27_565 29_666 ?
 O2 Zr1 Zr1 89.5(2) 4_566 33_666 ?
 O2 Zr1 Zr1 89.5(2) 26_556 33_666 ?
 O2 Zr1 Zr1 34.98(13) 26_556 9 ?
 O2 Zr1 Zr1 89.5(2) 4_566 29_666 ?
 O2 Zr1 Zr1 89.5(2) 26_556 5 ?
 O2 Zr1 Zr1 89.5(2) . 9 ?
 O2 Zr1 Zr1 34.98(13) 26_556 29_666 ?
 O2 Zr1 Zr1 89.5(2) . 5 ?
 O2 Zr1 Zr1 34.98(13) . 33_666 ?
 O2 Zr1 Zr1 34.98(13) 4_566 5 ?
 O2 Zr1 Zr1 34.98(13) 27_565 5 ?
 O2 Zr1 Zr1 34.98(13) 4_566 9 ?
 O2 Zr1 Zr1 89.5(2) 27_565 9 ?
 O2 Zr1 Zr1 34.98(13) . 29_666 ?
 O2 Zr1 O1 141.92(4) . . ?
 O2 Zr1 O1 77.8(2) . 17_556 ?
 O2 Zr1 O1 141.92(4) 4_566 27_565 ?
 O2 Zr1 O1 77.8(2) 4_566 . ?
 O2 Zr1 O1 77.8(2) 27_565 17_556 ?
 O2 Zr1 O1 77.8(2) 27_565 . ?
 O2 Zr1 O1 77.8(2) 26_556 27_565 ?
 O2 Zr1 O1 141.92(4) 26_556 . ?
 O2 Zr1 O1 141.92(4) 4_566 17_556 ?
 O2 Zr1 O1 141.92(4) . 43 ?
 O2 Zr1 O1 77.8(2) . 27_565 ?
 O2 Zr1 O1 77.8(2) 4_566 43 ?
 O2 Zr1 O1 141.92(4) 27_565 27_565 ?
 O2 Zr1 O1 141.92(4) 27_565 43 ?
 O2 Zr1 O1 77.8(2) 26_556 43 ?
 O2 Zr1 O1 141.92(4) 26_556 17_556 ?
 O2 Zr1 O2 108.3(6) . 4_566 ?
 O2 Zr1 O2 70.0(3) 4_566 27_565 ?
 O2 Zr1 O2 70.0(3) . 26_556 ?
 O2 Zr1 O2 70.0(3) 4_566 26_556 ?
 O2 Zr1 O2 70.0(3) . 27_565 ?
 O2 Zr1 O2 108.3(6) 27_565 26_556 ?
 C1 O1 Zr1 133.0(5) . . ?
 Zr1 O2 Zr1 110.0(3) . 33_666 ?
 Zr1 O2 Zr1 110.0(3) 33_666 29_666 ?
 Zr1 O2 Zr1 110.0(3) . 29_666 ?
 O1 C1 O1 125.1(8) . 13_556 ?
 O1 C1 C2 117.5(4) . . ?
 O1 C1 C2 117.5(4) 13_556 . ?
 C3 C2 C1 119.3(6) . . ?
 C3 C2 C1 119.3(6) 38 . ?
 C3 C2 C3 121.5(12) . 38 ?
 C4 C5 C6 120.5(6) 38 . ?
 C4 C5 C6 120.5(6) . . ?
 C4 C5 C4 119.0(12) 38 . ?
 C7 C6 C5 119.5(7) 38 . ?
 C7 C6 C5 119.5(7) 26_556 . ?
 C7 C6 C5 119.5(7) 13_556 . ?
 C7 C6 C5 119.5(7) . . ?
 C7 C6 C7 55.1(10) . 38 ?
 C7 C6 C7 120.9(13) 26_556 38 ?
 C7 C6 C7 94.9(12) 26_556 . ?
 C7 C6 C7 55.1(10) 13_556 26_556 ?
 C7 C6 C7 120.9(13) 13_556 . ?
 C7 C6 C7 94.9(12) 13_556 38 ?
 C6 C7 C8 91.7(8) . 38 ?
 C7 C7 C6 62.5(5) 38 . ?
 C7 C7 C8 89.9(4) 38 . ?
 C7 C7 C8 45.7(6) 38 38 ?
 C8 C7 C6 119.4(9) . . ?
 C8 C7 C8 44.2(7) . 38 ?
 C7 C8 C7 44.3(7) . 38 ?
 C7 C8 C9 119.8(9) . . ?
 C8 C8 C7 45.7(6) 38 38 ?
 C8 C8 C7 90.1(4) 38 . ?
 C8 C8 C9 62.5(5) 38 . ?
 C9 C8 C7 91.9(8) . 38 ?
 C8 C9 C8 55.1(10) 26_556 13_556 ?
 C8 C9 C8 120.8(13) . 13_556 ?
 C8 C9 C8 55.1(10) . 38 ?
 C8 C9 C8 94.8(12) . 26_556 ?
 C8 C9 C8 120.8(13) 38 26_556 ?
 C8 C9 C8 94.8(12) 38 13_556 ?
 C8 C9 C10 119.6(7) 26_556 . ?
 C8 C9 C10 119.6(7) 38 . ?
 C8 C9 C10 119.6(7) 13_556 . ?
 C8 C9 C10 119.6(7) . . ?
 C8 C9 C10A 93.1(10) 13_556 26_556 ?
 C8 C9 C10A 143.0(9) . 26_556 ?
 C8 C9 C10A 93.1(10) 26_556 26_556 ?
 C8 C9 C10A 143.0(9) 38 26_556 ?
 C10 C9 C10A 30.3(10) . 26_556 ?
 C10A C9 C10A 61(2) 26_556 . ?
 N1 Fe1 N1 90.000(5) . 13_556 ?
 N1 Fe1 N1 90.000(1) 25_776 13_556 ?
 N1 Fe1 N1 180.0 37_775 13_556 ?
 N1 Fe1 N1 90.000(1) . 37_775 ?
 N1 Fe1 N1 180.0 . 25_776 ?
 N1 Fe1 N1 90.000(2) 37_775 25_776 ?
 C11 N1 Fe1 129.8(8) . . ?
 C11 N1 Fe1 129.8(8) 3_756 . ?
 C11 N1 C11 100.3(15) . 3_756 ?
 C11 C10 C9 116.8(10) . . ?
 C11 C10 C9 116.8(10) 13_556 . ?
 C11 C10 C11 126(2) . 13_556 ?
 C10 C11 N1 122.0(14) . . ?
 C12 C11 N1 112.1(13) . . ?
 C12 C11 C10 125.9(15) . . ?
 C12 C12 C11 107.7(9) 3_756 . ?
 C2 C3 C4 118.5(10) . . ?
 C5 C4 C3 121.2(10) . . ?
 N1A Fe1A N1A 89.69(11) . 37_775 ?
 C12A C12A C11A 108.5(13) 28_755 . ?
 C12A C11A N1A 108.3(19) . . ?
 C10A C11A C12A 129(2) . . ?
 C10A C11A N1A 122(2) . . ?
 C11A N1A Fe1A 127.0(11) 28_755 . ?
 C11A N1A Fe1A 126.9(11) . . ?
 C11A N1A C11A 106(2) 28_755 . ?
 C11A N1A N1A 88.8(12) . 26_556 ?
 C11A N1A N1A 88.8(12) 28_755 26_556 ?
 N1A N1A Fe1A 94.2(7) 26_556 . ?
 C9 C10A C10A 59.7(10) . 26_556 ?
 C11A C10A C9 109.6(15) . . ?
 C11A C10A C9 109.6(15) 38 . ?
 C11A C10A C10A 87.8(15) 38 26_556 ?
 C11A C10A C10A 87.8(15) . 26_556 ?

_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 -0.528 -0.639 -0.609 12533.8 232.2 ?

_olex2_submission_special_instructions  'No special instructions were received'
