 
data_p4mmm_a_sq
 
_audit_creation_method            'SHELXL-2019/2'
_shelx_SHELXL_version_number      '2019/2'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C144 H96 Fe2 N8 O32 Zr6' 
_chemical_formula_weight          3109.30

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0030   0.0016
 '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'   0.0059   0.0032
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0105   0.0059
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Zr'  'Zr'  -3.5084   0.5477
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Fe'  'Fe'   0.3456   0.8265
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       tetragonal
_space_group_IT_number            123
_space_group_name_H-M_alt         'P 4/m m m'
_space_group_name_Hall            '-P 4 2'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, z'
 '-y, x, z'
 'y, -x, z'
 '-x, y, -z'
 'x, -y, -z'
 'y, x, -z'
 '-y, -x, -z'
 '-x, -y, -z'
 'x, y, -z'
 'y, -x, -z'
 '-y, x, -z'
 'x, -y, z'
 '-x, y, z'
 '-y, -x, z'
 'y, x, z'
 
_cell_length_a                    25.252(4)
_cell_length_b                    25.252(4)
_cell_length_c                    25.552(5)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      16294(6)
_cell_formula_units_Z             1
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used     350531
_cell_measurement_theta_min       1.930
_cell_measurement_theta_max       24.013
 
_exptl_crystal_description        'Plate'
_exptl_crystal_colour             'Greenish brown'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     0.317          
_exptl_crystal_F_000              1564
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.150
_exptl_crystal_size_mid           0.100
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     0.144
_exptl_absorpt_correction_type    'None'
_exptl_absorpt_correction_T_min   0.979
_exptl_absorpt_correction_T_max   0.999
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.700
_diffrn_radiation_type            'synchrotron'
_diffrn_source                    'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             26747
_diffrn_reflns_av_unetI/netI      0.0419
_diffrn_reflns_av_R_equivalents   0.0541
_diffrn_reflns_limit_h_min        -29
_diffrn_reflns_limit_h_max        29
_diffrn_reflns_limit_k_min        -20
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -29
_diffrn_reflns_limit_l_max        29
_diffrn_reflns_theta_min          1.930
_diffrn_reflns_theta_max          24.013
_diffrn_reflns_theta_full         24.013
_diffrn_measured_fraction_theta_max   0.994
_diffrn_measured_fraction_theta_full  0.994
_diffrn_reflns_Laue_measured_fraction_max    0.994
_diffrn_reflns_Laue_measured_fraction_full   0.994
_diffrn_reflns_point_group_measured_fraction_max   0.994
_diffrn_reflns_point_group_measured_fraction_full  0.994
_reflns_number_total              7438
_reflns_number_gt                 5330
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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.
;
 
_computing_data_collection      'Bruker APEX2'
_computing_cell_refinement      'Bruker SAINT'
_computing_data_reduction       'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution   'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics   'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1450P)²+5.8909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          7438
_refine_ls_number_parameters      163
_refine_ls_number_restraints      73
_refine_ls_R_factor_all           0.0858
_refine_ls_R_factor_gt            0.0683
_refine_ls_wR_factor_ref          0.2391
_refine_ls_wR_factor_gt           0.2275
_refine_ls_goodness_of_fit_ref    1.052
_refine_ls_restrained_S_all       1.623
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
C1 C 0.3766(2) 0.500000 0.8746(2) 0.0848(17) Uani 1 2 d S T P . .
C2 C 0.3357(2) 0.500000 0.8331(2) 0.112(2) Uani 1 2 d S TU P . .
C3 C 0.3485(3) 0.500000 0.7823(3) 0.160(4) Uani 1 2 d S TU P . .
H3 H 0.383944 0.500000 0.772412 0.192 Uiso 1 2 calc R U P . .
C4 C 0.3085(3) 0.500000 0.7437(3) 0.183(4) Uani 1 2 d S TU P . .
H4 H 0.318367 0.500000 0.708639 0.219 Uiso 1 2 calc R U P . .
C5 C 0.2574(3) 0.500000 0.7555(3) 0.155(4) Uani 1 2 d S TU P A .
C6 C 0.2458(3) 0.500000 0.8058(3) 0.214(5) Uani 1 2 d S TU P . .
H6 H 0.210276 0.500000 0.815379 0.257 Uiso 1 2 calc R U P . .
C7 C 0.2830(3) 0.500000 0.8450(3) 0.202(5) Uani 1 2 d S TU P . .
H7 H 0.272296 0.500000 0.879847 0.242 Uiso 1 2 calc R U P . .
C8 C 0.2160(3) 0.500000 0.7136(3) 0.180(5) Uani 1 2 d S T P . .
C9 C 0.2165(5) 0.4688(9) 0.6765(5) 0.228(17) Uani 0.5 1 d . . P A -1
H9 H 0.244346 0.444963 0.673317 0.274 Uiso 0.5 1 calc R U P A -1
C10 C 0.1742(5) 0.4685(10) 0.6375(5) 0.246(14) Uani 0.5 1 d . U P A -1
H10 H 0.175316 0.442115 0.612100 0.296 Uiso 0.5 1 calc R U P A -1
C11 C 0.1374(3) 0.500000 0.6355(3) 0.220(8) Uani 1 2 d S TU P . .
C12 C 0.0958(3) 0.500000 0.5942(3) 0.181(5) Uani 1 2 d S TU P A .
C13 C 0.1115(3) 0.500000 0.5430(3) 0.209(6) Uani 1 2 d S TU P . .
C14 C 0.1649(3) 0.500000 0.5264(3) 0.262(8) Uani 1 2 d S TU P A .
H14 H 0.194626 0.500000 0.547942 0.314 Uiso 1 2 calc R U P . .
C15 C 0.0439(3) 0.500000 0.6093(3) 0.214(7) Uani 1 2 d S TU P . .
C16 C 0.0267(3) 0.500000 0.6635(3) 0.275(9) Uani 1 2 d S TU P A .
H16 H 0.048490 0.500000 0.692838 0.330 Uiso 1 2 calc R U P . .
C17 C 0.1782(5) 0.4589(9) 0.7127(5) 0.219(10) Uani 0.5 1 d . . P A -1
H17 H 0.178846 0.432953 0.738523 0.263 Uiso 0.5 1 calc R U P A -1
C18 C 0.1398(6) 0.4568(11) 0.6731(6) 0.273(15) Uani 0.5 1 d . . P A -1
H18 H 0.116339 0.428411 0.671003 0.328 Uiso 0.5 1 calc R U P A -1
Fe1 Fe 0.000000 0.500000 0.500000 0.2318(16) Uani 1 8 d S TU P . .
N1 N 0.0792(3) 0.500000 0.500000 0.214(8) Uani 1 4 d S T P A .
N2 N 0.000000 0.500000 0.5779(3) 0.244(9) Uani 1 4 d S T P A .
O1 O 0.42460(13) 0.500000 0.85923(12) 0.0655(9) Uani 1 2 d S T P . .
O2 O 0.36000(15) 0.500000 0.92232(14) 0.0964(14) Uani 1 2 d S T P . .
O3 O 0.54936(12) 0.54936(12) 0.95233(13) 0.0870(13) Uani 1 2 d S T P . .
O4 O 0.5724(3) 0.6485(2) 1.000000 0.163(3) Uani 1 2 d S T P . .
Zr1 Zr 0.500000 0.500000 0.90325(3) 0.0397(2) Uani 1 8 d S T P . .
Zr2 Zr 0.500000 0.59832(2) 1.000000 0.0569(3) Uani 1 4 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
C1 O1 1.275(7) . ?
C1 O2 1.288(7) . ?
C1 C2 1.482(7) . ?
C2 C3 1.336(9) . ?
C2 C7 1.364(10) . ?
C3 C4 1.413(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.325(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.319(10) . ?
C5 C8 1.496(9) . ?
C6 C7 1.373(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.232(15) . ?
C8 C17 1.410(16) . ?
C9 C10 1.461(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.226(19) . ?
C10 H10 0.9300 . ?
C11 C18 1.46(2) . ?
C11 C12 1.489(10) . ?
C12 C13 1.365(10) . ?
C12 C15 1.366(10) . ?
C13 N1 1.368(8) . ?
C13 C14 1.416(10) . ?
C14 C14 1.350(16) 10_556 ?
C14 H14 0.9300 . ?
C15 N2 1.367(8) . ?
C15 C16 1.452(10) . ?
C16 C16 1.348(15) 2_565 ?
C16 H16 0.9300 . ?
C17 C18 1.403(15) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
Fe1 N2 1.991(7) . ?
Fe1 N2 1.991(7) 9_566 ?
Fe1 N1 2.000(8) 9_566 ?
Fe1 N1 2.000(8) . ?
O1 Zr1 2.211(3) . ?
O2 Zr2 2.247(3) 3_655 ?
O3 Zr2 2.137(2) 11_567 ?
O3 Zr2 2.137(2) . ?
O3 Zr1 2.164(3) . ?
O4 Zr2 2.224(5) . ?
Zr1 Zr2 3.5038(8) 11_567 ?
Zr1 Zr2 3.5038(8) 3_655 ?
Zr1 Zr2 3.5038(8) 9_667 ?
Zr1 Zr2 3.5038(8) . ?
Zr2 Zr2 3.5112(10) 3_655 ?
Zr2 Zr2 3.5112(10) 11_567 ?
 
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
O1 C1 O2 126.9(5) . . ?
O1 C1 C2 116.2(5) . . ?
O2 C1 C2 116.9(5) . . ?
C3 C2 C7 117.0(6) . . ?
C3 C2 C1 121.8(6) . . ?
C7 C2 C1 121.2(6) . . ?
C2 C3 C4 120.3(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 122.5(8) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C6 C5 C4 115.9(7) . . ?
C6 C5 C8 122.9(8) . . ?
C4 C5 C8 121.1(7) . . ?
C5 C6 C7 124.0(8) . . ?
C5 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C2 C7 C6 120.2(7) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C17 61.5(9) . . ?
C9 C8 C5 122.9(9) . . ?
C17 C8 C5 119.0(7) . . ?
C8 C9 C10 121.4(15) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 125.4(17) . . ?
C11 C10 H10 117.3 . . ?
C9 C10 H10 117.3 . . ?
C10 C11 C18 56.9(9) . . ?
C10 C11 C12 124.4(9) . . ?
C18 C11 C12 119.8(7) . . ?
C13 C12 C15 123.3(7) . . ?
C13 C12 C11 118.3(7) . . ?
C15 C12 C11 118.4(7) . . ?
C12 C13 N1 126.6(6) . . ?
C12 C13 C14 124.3(7) . . ?
N1 C13 C14 109.0(6) . . ?
C14 C14 C13 107.5(4) 10_556 . ?
C14 C14 H14 126.3 10_556 . ?
C13 C14 H14 126.3 . . ?
C12 C15 N2 127.7(6) . . ?
C12 C15 C16 123.8(7) . . ?
N2 C15 C16 108.5(6) . . ?
C16 C16 C15 107.4(4) 2_565 . ?
C16 C16 H16 126.3 2_565 . ?
C15 C16 H16 126.3 . . ?
C18 C17 C8 120.6(16) . . ?
C18 C17 H17 119.7 . . ?
C8 C17 H17 119.7 . . ?
C17 C18 C11 118.4(17) . . ?
C17 C18 H18 120.8 . . ?
C11 C18 H18 120.8 . . ?
N2 Fe1 N2 180.0 . 9_566 ?
N2 Fe1 N1 90.000(1) . 9_566 ?
N2 Fe1 N1 90.000(1) 9_566 9_566 ?
N2 Fe1 N1 90.000(1) . . ?
N2 Fe1 N1 90.000(1) 9_566 . ?
N1 Fe1 N1 180.0 9_566 . ?
C13 N1 C13 107.0(8) . 10_556 ?
C13 N1 Fe1 126.5(4) . . ?
C13 N1 Fe1 126.5(4) 10_556 . ?
C15 N2 C15 108.3(8) 2_565 . ?
C15 N2 Fe1 125.9(4) 2_565 . ?
C15 N2 Fe1 125.9(4) . . ?
C1 O1 Zr1 131.4(3) . . ?
C1 O2 Zr2 133.1(4) . 3_655 ?
Zr2 O3 Zr2 110.50(15) 11_567 . ?
Zr2 O3 Zr1 109.13(13) 11_567 . ?
Zr2 O3 Zr1 109.13(13) . . ?
O3 Zr1 O3 70.36(12) . 4_565 ?
O3 Zr1 O3 70.36(11) . 3_655 ?
O3 Zr1 O3 109.1(2) 4_565 3_655 ?
O3 Zr1 O3 109.1(2) . 2_665 ?
O3 Zr1 O3 70.36(11) 4_565 2_665 ?
O3 Zr1 O3 70.36(12) 3_655 2_665 ?
O3 Zr1 O1 142.27(3) . 3_655 ?
O3 Zr1 O1 78.39(11) 4_565 3_655 ?
O3 Zr1 O1 142.27(3) 3_655 3_655 ?
O3 Zr1 O1 78.39(11) 2_665 3_655 ?
O3 Zr1 O1 78.39(11) . 2_665 ?
O3 Zr1 O1 78.39(11) 4_565 2_665 ?
O3 Zr1 O1 142.27(3) 3_655 2_665 ?
O3 Zr1 O1 142.27(3) 2_665 2_665 ?
O1 Zr1 O1 75.01(8) 3_655 2_665 ?
O3 Zr1 O1 78.39(11) . 4_565 ?
O3 Zr1 O1 142.27(3) 4_565 4_565 ?
O3 Zr1 O1 78.39(11) 3_655 4_565 ?
O3 Zr1 O1 142.27(3) 2_665 4_565 ?
O1 Zr1 O1 118.86(17) 3_655 4_565 ?
O1 Zr1 O1 75.01(8) 2_665 4_565 ?
O3 Zr1 O1 142.27(3) . . ?
O3 Zr1 O1 142.27(3) 4_565 . ?
O3 Zr1 O1 78.39(11) 3_655 . ?
O3 Zr1 O1 78.39(11) 2_665 . ?
O1 Zr1 O1 75.01(8) 3_655 . ?
O1 Zr1 O1 118.86(17) 2_665 . ?
O1 Zr1 O1 75.01(8) 4_565 . ?
O3 Zr1 Zr2 35.18(6) . 11_567 ?
O3 Zr1 Zr2 35.18(6) 4_565 11_567 ?
O3 Zr1 Zr2 89.95(10) 3_655 11_567 ?
O3 Zr1 Zr2 89.95(10) 2_665 11_567 ?
O1 Zr1 Zr2 111.03(6) 3_655 11_567 ?
O1 Zr1 Zr2 75.45(9) 2_665 11_567 ?
O1 Zr1 Zr2 111.03(6) 4_565 11_567 ?
O1 Zr1 Zr2 165.69(9) . 11_567 ?
O3 Zr1 Zr2 89.95(10) . 3_655 ?
O3 Zr1 Zr2 89.95(10) 4_565 3_655 ?
O3 Zr1 Zr2 35.18(6) 3_655 3_655 ?
O3 Zr1 Zr2 35.18(6) 2_665 3_655 ?
O1 Zr1 Zr2 111.03(6) 3_655 3_655 ?
O1 Zr1 Zr2 165.69(9) 2_665 3_655 ?
O1 Zr1 Zr2 111.03(6) 4_565 3_655 ?
O1 Zr1 Zr2 75.45(9) . 3_655 ?
Zr2 Zr1 Zr2 90.24(3) 11_567 3_655 ?
O3 Zr1 Zr2 89.95(10) . 9_667 ?
O3 Zr1 Zr2 35.18(6) 4_565 9_667 ?
O3 Zr1 Zr2 89.95(10) 3_655 9_667 ?
O3 Zr1 Zr2 35.18(6) 2_665 9_667 ?
O1 Zr1 Zr2 75.45(9) 3_655 9_667 ?
O1 Zr1 Zr2 111.03(6) 2_665 9_667 ?
O1 Zr1 Zr2 165.69(9) 4_565 9_667 ?
O1 Zr1 Zr2 111.03(6) . 9_667 ?
Zr2 Zr1 Zr2 60.140(15) 11_567 9_667 ?
Zr2 Zr1 Zr2 60.140(15) 3_655 9_667 ?
O3 Zr1 Zr2 35.18(6) . . ?
O3 Zr1 Zr2 89.95(10) 4_565 . ?
O3 Zr1 Zr2 35.18(6) 3_655 . ?
O3 Zr1 Zr2 89.95(10) 2_665 . ?
O1 Zr1 Zr2 165.69(9) 3_655 . ?
O1 Zr1 Zr2 111.03(6) 2_665 . ?
O1 Zr1 Zr2 75.45(9) 4_565 . ?
O1 Zr1 Zr2 111.03(6) . . ?
Zr2 Zr1 Zr2 60.140(14) 11_567 . ?
Zr2 Zr1 Zr2 60.140(15) 3_655 . ?
Zr2 Zr1 Zr2 90.24(3) 9_667 . ?
O3 Zr2 O3 69.50(15) 3_655 12_657 ?
O3 Zr2 O3 109.3(2) 3_655 10_557 ?
O3 Zr2 O3 71.38(19) 12_657 10_557 ?
O3 Zr2 O3 71.38(19) 3_655 . ?
O3 Zr2 O3 109.3(2) 12_657 . ?
O3 Zr2 O3 69.50(15) 10_557 . ?
O3 Zr2 O4 144.00(8) 3_655 . ?
O3 Zr2 O4 144.00(8) 12_657 . ?
O3 Zr2 O4 81.4(2) 10_557 . ?
O3 Zr2 O4 81.4(2) . . ?
O3 Zr2 O4 81.4(2) 3_655 5_657 ?
O3 Zr2 O4 81.4(2) 12_657 5_657 ?
O3 Zr2 O4 144.00(8) 10_557 5_657 ?
O3 Zr2 O4 144.00(8) . 5_657 ?
O4 Zr2 O4 110.6(4) . 5_657 ?
O3 Zr2 O2 140.77(8) 3_655 11_567 ?
O3 Zr2 O2 76.55(12) 12_657 11_567 ?
O3 Zr2 O2 76.55(12) 10_557 11_567 ?
O3 Zr2 O2 140.77(8) . 11_567 ?
O4 Zr2 O2 74.53(10) . 11_567 ?
O4 Zr2 O2 74.53(10) 5_657 11_567 ?
O3 Zr2 O2 76.55(12) 3_655 4_565 ?
O3 Zr2 O2 140.77(8) 12_657 4_565 ?
O3 Zr2 O2 140.77(8) 10_557 4_565 ?
O3 Zr2 O2 76.55(12) . 4_565 ?
O4 Zr2 O2 74.53(10) . 4_565 ?
O4 Zr2 O2 74.53(10) 5_657 4_565 ?
O2 Zr2 O2 124.1(2) 11_567 4_565 ?
O3 Zr2 Zr1 35.69(9) 3_655 . ?
O3 Zr2 Zr1 89.55(10) 12_657 . ?
O3 Zr2 Zr1 89.55(10) 10_557 . ?
O3 Zr2 Zr1 35.69(9) . . ?
O4 Zr2 Zr1 113.79(12) . . ?
O4 Zr2 Zr1 113.79(12) 5_657 . ?
O2 Zr2 Zr1 162.81(10) 11_567 . ?
O2 Zr2 Zr1 73.05(10) 4_565 . ?
O3 Zr2 Zr1 89.55(10) 3_655 9_667 ?
O3 Zr2 Zr1 35.69(9) 12_657 9_667 ?
O3 Zr2 Zr1 35.69(9) 10_557 9_667 ?
O3 Zr2 Zr1 89.55(10) . 9_667 ?
O4 Zr2 Zr1 113.79(12) . 9_667 ?
O4 Zr2 Zr1 113.79(12) 5_657 9_667 ?
O2 Zr2 Zr1 73.05(10) 11_567 9_667 ?
O2 Zr2 Zr1 162.81(10) 4_565 9_667 ?
Zr1 Zr2 Zr1 89.76(3) . 9_667 ?
O3 Zr2 Zr2 34.75(8) 3_655 3_655 ?
O3 Zr2 Zr2 34.75(8) 12_657 3_655 ?
O3 Zr2 Zr2 90.20(12) 10_557 3_655 ?
O3 Zr2 Zr2 90.19(12) . 3_655 ?
O4 Zr2 Zr2 169.70(19) . 3_655 ?
O4 Zr2 Zr2 79.70(19) 5_657 3_655 ?
O2 Zr2 Zr2 109.34(7) 11_567 3_655 ?
O2 Zr2 Zr2 109.34(7) 4_565 3_655 ?
Zr1 Zr2 Zr2 59.930(7) . 3_655 ?
Zr1 Zr2 Zr2 59.930(7) 9_667 3_655 ?
O3 Zr2 Zr2 90.20(12) 3_655 11_567 ?
O3 Zr2 Zr2 90.20(12) 12_657 11_567 ?
O3 Zr2 Zr2 34.75(8) 10_557 11_567 ?
O3 Zr2 Zr2 34.75(8) . 11_567 ?
O4 Zr2 Zr2 79.70(19) . 11_567 ?
O4 Zr2 Zr2 169.70(19) 5_657 11_567 ?
O2 Zr2 Zr2 109.34(7) 11_567 11_567 ?
O2 Zr2 Zr2 109.34(7) 4_565 11_567 ?
Zr1 Zr2 Zr2 59.930(7) . 11_567 ?
Zr1 Zr2 Zr2 59.930(7) 9_667 11_567 ?
Zr2 Zr2 Zr2 90.0 3_655 11_567 ?
 
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
O1 C1 C2 C3 0.000(2) . . . . ?
O2 C1 C2 C3 180.000(2) . . . . ?
O1 C1 C2 C7 180.000(2) . . . . ?
O2 C1 C2 C7 0.000(2) . . . . ?
C7 C2 C3 C4 0.000(2) . . . . ?
C1 C2 C3 C4 180.000(2) . . . . ?
C2 C3 C4 C5 0.000(2) . . . . ?
C3 C4 C5 C6 0.000(2) . . . . ?
C3 C4 C5 C8 180.000(2) . . . . ?
C4 C5 C6 C7 0.000(3) . . . . ?
C8 C5 C6 C7 180.000(2) . . . . ?
C3 C2 C7 C6 0.000(2) . . . . ?
C1 C2 C7 C6 180.000(2) . . . . ?
C5 C6 C7 C2 0.000(3) . . . . ?
C6 C5 C8 C9 -130.4(14) . . . . ?
C4 C5 C8 C9 49.6(14) . . . . ?
C6 C5 C8 C17 -57.3(12) . . . . ?
C4 C5 C8 C17 122.7(12) . . . . ?
C17 C8 C9 C10 69.6(18) . . . . ?
C5 C8 C9 C10 177.4(14) . . . . ?
C8 C9 C10 C11 5(3) . . . . ?
C9 C10 C11 C18 -76.5(19) . . . . ?
C9 C10 C11 C12 177.7(14) . . . . ?
C10 C11 C12 C13 -52.0(15) . . . . ?
C18 C11 C12 C13 -120.2(13) . . . . ?
C10 C11 C12 C15 128.0(15) . . . . ?
C18 C11 C12 C15 59.8(13) . . . . ?
C15 C12 C13 N1 0.000(2) . . . . ?
C11 C12 C13 N1 180.000(1) . . . . ?
C15 C12 C13 C14 180.000(1) . . . . ?
C11 C12 C13 C14 0.000(2) . . . . ?
C12 C13 C14 C14 180.000(1) . . . 10_556 ?
N1 C13 C14 C14 0.000(1) . . . 10_556 ?
C13 C12 C15 N2 0.000(2) . . . . ?
C11 C12 C15 N2 180.000(1) . . . . ?
C13 C12 C15 C16 180.000(1) . . . . ?
C11 C12 C15 C16 0.000(2) . . . . ?
C12 C15 C16 C16 180.000(1) . . . 2_565 ?
N2 C15 C16 C16 0.000(1) . . . 2_565 ?
C9 C8 C17 C18 -64.2(18) . . . . ?
C5 C8 C17 C18 -178.2(14) . . . . ?
C8 C17 C18 C11 -4(3) . . . . ?
C10 C11 C18 C17 68.4(18) . . . . ?
C12 C11 C18 C17 -177.8(13) . . . . ?
C12 C13 N1 C13 180.000(1) . . . 10_556 ?
C14 C13 N1 C13 0.000(0) . . . 10_556 ?
C12 C13 N1 Fe1 0.000(1) . . . . ?
C14 C13 N1 Fe1 180.000(1) . . . . ?
C12 C15 N2 C15 180.000(1) . . . 2_565 ?
C16 C15 N2 C15 0.000(1) . . . 2_565 ?
C12 C15 N2 Fe1 0.000(1) . . . . ?
C16 C15 N2 Fe1 180.000(1) . . . . ?
O2 C1 O1 Zr1 0.000(2) . . . . ?
C2 C1 O1 Zr1 180.000(1) . . . . ?
O1 C1 O2 Zr2 0.000(2) . . . 3_655 ?
C2 C1 O2 Zr2 180.000(1) . . . 3_655 ?
 
_refine_diff_density_max    1.900
_refine_diff_density_min   -0.971
_refine_diff_density_rms    0.066



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 -0.005 -0.002 -0.005     13598      1302 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?
