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virture

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[求助] 求助PCN-222的cif文件已有1人参与

求助PCN-222的cif文件，急用，谢谢

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1楼 2016-07-17 17:32:16

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

cluster8676

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【答案】应助回帖

感谢参与，应助指数 +1

data_e:\xray\2-14-4\nodoub~1\2

_audit_creation_method          SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common          ?
_chemical_melting_point          ?
_chemical_formula_moiety       ?
_chemical_formula_sum
'C48 H24 Cl Fe N4 O16 Zr3'
_chemical_formula_weight       1277.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C' 0.0033 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'
'Fe'  'Fe' 0.3463 0.8444
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'  'N' 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O'  'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Zr'  'Zr'  -2.9673 0.5597
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cl'  'Cl' 0.1484 0.1585
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting          ?
_symmetry_space_group_name_H-M ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   41.968(7)
_cell_length_b                   41.968(7)
_cell_length_c                   17.143(2)
_cell_angle_alpha                90.00
_cell_angle_beta                90.00
_cell_angle_gamma                120.00
_cell_volume                   26149(7)
_cell_formula_units_Z          6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min    ?
_cell_measurement_theta_max    ?

_exptl_crystal_description       ?
_exptl_crystal_colour          ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas    ?
_exptl_crystal_density_diffrn    0.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3786
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_process_details ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature    173(2)
_diffrn_radiation_wavelength    0.71073
_diffrn_radiation_type          MoK\a
_diffrn_radiation_source       'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number          125544
_diffrn_reflns_av_R_equivalents 0.1398
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min       1.31
_diffrn_reflns_theta_max       22.05
_reflns_number_total             6038
_reflns_number_gt                4741
_reflns_threshold_expression    >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction       ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material ?

_refine_special_details
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type          full
_refine_ls_weighting_scheme    calc
_refine_ls_weighting_details
; calc
[1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.1008P)^2^+0.0000sin\q/\l]
where P = 0.00000Fo^2^ + 1.00000Fc^2^
;
_atom_sites_solution_primary    direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method    none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns       6038
_refine_ls_number_parameters    181
_refine_ls_number_restraints    0
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt          0.0551
_refine_ls_wR_factor_ref       0.1582
_refine_ls_wR_factor_gt          0.1438
_refine_ls_goodness_of_fit_ref 1.045
_refine_ls_restrained_S_all    1.045
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.457975(13) 0.0000 0.10266(3) 0.0331(2) Uani 1 2 d S . .
Zr2 Zr 0.533821(9) 0.067643(18) 0.0000 0.0274(2) Uani 1 4 d S . .
Fe1 Fe 0.51200(7) 0.25600(3) 0.5000 0.1073(8) Uani 1 4 d S . .
O3 O 0.51645(6) 0.03289(11) 0.1031(3) 0.0678(14) Uani 1 2 d S . .
O4 O 0.47404(12) 0.03385(11) 0.0000 0.0602(13) Uani 1 2 d S . .
O2 O 0.51760(8) 0.09873(7) 0.07892(15) 0.0443(7) Uani 1 1 d . . .
O1 O 0.46905(9) 0.05532(8) 0.14348(18) 0.0640(9) Uani 1 1 d . . .
N1 N 0.50405(19) 0.25202(9) 0.3824(3) 0.073(2) Uani 1 2 d S . .
N2 N 0.50293(19) 0.20432(14) 0.5000 0.076(2) Uani 1 2 d S . .
C8 C 0.50226(17) 0.19348(13) 0.3581(2) 0.0770(17) Uani 1 1 d . . .
C11 C 0.50287(17) 0.18392(13) 0.4354(2) 0.0750(17) Uani 1 1 d . . .
C3 C 0.52665(14) 0.15019(12) 0.1919(2) 0.0604(13) Uani 1 1 d . . .
H3 H 0.5468 0.1564 0.1577 0.072 Uiso 1 1 calc R . .
C10 C 0.49969(17) 0.23415(13) 0.2536(2) 0.087(2) Uani 1 1 d . . .
H10 H 0.4981 0.2201 0.2089 0.104 Uiso 1 1 calc R . .
C2 C 0.49592(14) 0.11662(12) 0.1876(2) 0.0553(12) Uani 1 1 d . . .
C1 C 0.49360(14) 0.08768(12) 0.1314(3) 0.0499(12) Uani 1 1 d . . .
C7 C 0.46701(16) 0.10779(14) 0.2381(3) 0.0788(17) Uani 1 1 d . . .
H7 H 0.4455 0.0842 0.2363 0.095 Uiso 1 1 calc R . .
C9 C 0.50258(18) 0.22487(13) 0.3334(2) 0.0771(18) Uani 1 1 d . . .
C6 C 0.46991(18) 0.13396(16) 0.2913(3) 0.0841(18) Uani 1 1 d . . .
H6 H 0.4496 0.1283 0.3245 0.101 Uiso 1 1 calc R . .
C5 C 0.50048(17) 0.16701(13) 0.2975(3) 0.0641(14) Uani 1 1 d . . .
C4 C 0.52848(16) 0.17569(13) 0.2472(3) 0.0683(15) Uani 1 1 d . . .
H4 H 0.5497 0.1995 0.2494 0.082 Uiso 1 1 calc R . .
C12 C 0.5030(2) 0.15141(14) 0.4607(3) 0.110(3) Uani 1 1 d . . .
H12 H 0.5031 0.1332 0.4280 0.131 Uiso 1 1 calc R . .
O6 O 0.40541(11) 0.0000 0.0918(3) 0.0688(13) Uani 1 2 d S . .
O5 O 0.46148(12) 0.0000 0.2309(3) 0.0701(14) Uani 1 2 d S . .
Cl1 Cl 0.57704(14) 0.28852(7) 0.5000 0.1544(16) Uani 1 4 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zr1 0.0475(3) 0.0233(3) 0.0204(3) 0.000 0.0080(2) 0.01165(16)
Zr2 0.0434(4) 0.0178(4) 0.0126(4) 0.000 0.000 0.00889(19)
Fe1 0.277(3) 0.0878(8) 0.0203(7) 0.000 0.000 0.1384(13)
O3 0.078(3) 0.044(3) 0.070(3) 0.046(2) 0.0231(12) 0.0218(13)
O4 0.081(3) 0.047(2) 0.0074(19) 0.000 0.000 -0.002(2)
O2 0.074(2) 0.0288(15) 0.0251(15) 0.0021(12) 0.0058(15) 0.0222(15)
O1 0.091(2) 0.042(2) 0.052(2) -0.0034(16) 0.0283(18) 0.0280(18)
N1 0.172(6) 0.061(2) 0.023(3) -0.0007(16) -0.001(3) 0.086(3)
N2 0.187(7) 0.058(4) 0.024(3) 0.000 0.000 0.091(4)
C8 0.175(6) 0.058(3) 0.025(3) 0.003(2) 0.001(3) 0.079(4)
C11 0.169(6) 0.055(3) 0.034(3) -0.005(2) -0.001(3) 0.080(4)
C3 0.103(4) 0.040(3) 0.038(3) -0.009(2) 0.009(3) 0.036(3)
C10 0.202(6) 0.074(3) 0.020(2) -0.001(2) 0.000(3) 0.096(4)
C2 0.092(4) 0.040(3) 0.035(3) -0.004(2) 0.009(3) 0.034(3)
C1 0.085(3) 0.031(3) 0.040(3) 0.000(2) 0.013(3) 0.034(3)
C7 0.106(4) 0.058(3) 0.060(3) -0.010(3) 0.029(3) 0.032(3)
C9 0.175(6) 0.071(3) 0.024(2) -0.003(2) -0.002(3) 0.091(4)
C6 0.139(5) 0.081(4) 0.048(3) 0.000(3) 0.038(3) 0.066(4)
C5 0.127(5) 0.040(3) 0.034(3) 0.000(2) 0.007(3) 0.048(3)
C4 0.118(5) 0.042(3) 0.045(3) -0.006(2) 0.003(3) 0.040(3)
C12 0.273(8) 0.079(4) 0.035(2) 0.003(3) 0.010(4) 0.132(5)
O6 0.063(2) 0.062(3) 0.081(3) 0.000 0.016(2) 0.0311(15)
O5 0.092(3) 0.060(3) 0.047(3) 0.000 0.015(2) 0.0299(15)
Cl1 0.197(5) 0.157(3) 0.123(3) 0.000 0.000 0.098(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 O3 2.131(2) 4_655 ?
Zr1 O3 2.131(2) . ?
Zr1 O4 2.147(2) . ?
Zr1 O4 2.148(2) 7 ?
Zr1 O5 2.204(5) . ?
Zr1 O6 2.214(5) . ?
Zr1 O1 2.240(3) . ?
Zr1 O1 2.240(3) 23 ?
Zr1 Zr2 3.5003(7) . ?
Zr1 Zr2 3.5003(7) 13_655 ?
Zr1 Zr1 3.5197(11) 16 ?
Zr1 Zr1 3.5275(13) 4_655 ?
Zr2 O3 2.172(4) . ?
Zr2 O3 2.172(4) 16 ?
Zr2 O4 2.179(4) 19_655 ?
Zr2 O4 2.179(4) . ?
Zr2 O2 2.210(3) . ?
Zr2 O2 2.210(3) 19_655 ?
Zr2 O2 2.210(3) 11_655 ?
Zr2 O2 2.210(3) 16 ?
Zr2 Zr1 3.5003(7) 13_655 ?
Zr2 Zr1 3.5003(7) 4_655 ?
Zr2 Zr1 3.5003(7) 16 ?
Fe1 N2 2.006(5) . ?
Fe1 N2 2.006(5) 20 ?
Fe1 N1 2.037(5) 16_556 ?
Fe1 N1 2.037(5) . ?
Fe1 Cl1 2.364(6) . ?
O3 Zr1 2.131(2) 4_655 ?
O4 Zr1 2.147(2) 16 ?
O2 C1 1.254(5) . ?
O1 C1 1.245(5) . ?
N1 C9 1.392(5) . ?
N1 C9 1.392(5) 20 ?
N2 C11 1.399(5) 16_556 ?
N2 C11 1.400(5) . ?
C8 C9 1.377(6) . ?
C8 C11 1.387(6) . ?
C8 C5 1.496(6) . ?
C11 C12 1.435(6) . ?
C3 C2 1.355(6) . ?
C3 C4 1.403(6) . ?
C10 C10 1.317(9) 20 ?
C10 C9 1.444(6) . ?
C2 C7 1.382(6) . ?
C2 C1 1.515(6) . ?
C7 C6 1.386(6) . ?
C6 C5 1.342(7) . ?
C5 C4 1.352(7) . ?
C12 C12 1.347(9) 16_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
O3 Zr1 O3 68.26(18) 4_655 . ?
O3 Zr1 O4 109.77(18) 4_655 . ?
O3 Zr1 O4 72.27(15) . . ?
O3 Zr1 O4 72.27(15) 4_655 7 ?
O3 Zr1 O4 109.77(18) . 7 ?
O4 Zr1 O4 69.90(17) . 7 ?
O3 Zr1 O5 86.63(16) 4_655 . ?
O3 Zr1 O5 86.63(16) . . ?
O4 Zr1 O5 144.96(9) . . ?
O4 Zr1 O5 144.96(9) 7 . ?
O3 Zr1 O6 145.60(9) 4_655 . ?
O3 Zr1 O6 145.60(9) . . ?
O4 Zr1 O6 85.10(16) . . ?
O4 Zr1 O6 85.11(16) 7 . ?
O5 Zr1 O6 98.63(18) . . ?
O3 Zr1 O1 139.44(13) 4_655 . ?
O3 Zr1 O1 75.67(13) . . ?
O4 Zr1 O1 74.73(12) . . ?
O4 Zr1 O1 139.91(13) 7 . ?
O5 Zr1 O1 73.08(9) . . ?
O6 Zr1 O1 73.53(10) . . ?
O3 Zr1 O1 75.67(13) 4_655 23 ?
O3 Zr1 O1 139.44(13) . 23 ?
O4 Zr1 O1 139.91(13) . 23 ?
O4 Zr1 O1 74.73(12) 7 23 ?
O5 Zr1 O1 73.08(9) . 23 ?
O6 Zr1 O1 73.53(10) . 23 ?
O1 Zr1 O1 127.71(15) . 23 ?
O3 Zr1 Zr2 88.78(11) 4_655 . ?
O3 Zr1 Zr2 35.96(10) . . ?
O4 Zr1 Zr2 36.30(11) . . ?
O4 Zr1 Zr2 89.93(11) 7 . ?
O5 Zr1 Zr2 117.91(8) . . ?
O6 Zr1 Zr2 117.39(7) . . ?
O1 Zr1 Zr2 71.53(8) . . ?
O1 Zr1 Zr2 160.76(8) 23 . ?
O3 Zr1 Zr2 35.97(10) 4_655 13_655 ?
O3 Zr1 Zr2 88.78(11) . 13_655 ?
O4 Zr1 Zr2 89.93(11) . 13_655 ?
O4 Zr1 Zr2 36.30(11) 7 13_655 ?
O5 Zr1 Zr2 117.91(8) . 13_655 ?
O6 Zr1 Zr2 117.39(7) . 13_655 ?
O1 Zr1 Zr2 160.76(8) . 13_655 ?
O1 Zr1 Zr2 71.53(8) 23 13_655 ?
Zr2 Zr1 Zr2 89.24(2) . 13_655 ?
O3 Zr1 Zr1 90.21(12) 4_655 16 ?
O3 Zr1 Zr1 90.21(12) . 16 ?
O4 Zr1 Zr1 34.97(9) . 16 ?
O4 Zr1 Zr1 34.97(9) 7 16 ?
O5 Zr1 Zr1 176.18(13) . 16 ?
O6 Zr1 Zr1 85.19(12) . 16 ?
O1 Zr1 Zr1 108.21(8) . 16 ?
O1 Zr1 Zr1 108.21(8) 23 16 ?
Zr2 Zr1 Zr1 59.817(10) . 16 ?
Zr2 Zr1 Zr1 59.818(10) 13_655 16 ?
O3 Zr1 Zr1 34.13(9) 4_655 4_655 ?
O3 Zr1 Zr1 34.13(9) . 4_655 ?
O4 Zr1 Zr1 90.96(13) . 4_655 ?
O4 Zr1 Zr1 90.96(13) 7 4_655 ?
O5 Zr1 Zr1 86.18(13) . 4_655 ?
O6 Zr1 Zr1 175.20(12) . 4_655 ?
O1 Zr1 Zr1 108.10(9) . 4_655 ?
O1 Zr1 Zr1 108.11(9) 23 4_655 ?
Zr2 Zr1 Zr1 59.743(10) . 4_655 ?
Zr2 Zr1 Zr1 59.744(10) 13_655 4_655 ?
Zr1 Zr1 Zr1 90.0 16 4_655 ?
O3 Zr2 O3 108.9(3) . 16 ?
O3 Zr2 O4 70.87(9) . 19_655 ?
O3 Zr2 O4 70.87(9) 16 19_655 ?
O3 Zr2 O4 70.87(9) . . ?
O3 Zr2 O4 70.87(9) 16 . ?
O4 Zr2 O4 111.4(2) 19_655 . ?
O3 Zr2 O2 78.42(12) . . ?
O3 Zr2 O2 142.68(7) 16 . ?
O4 Zr2 O2 141.86(7) 19_655 . ?
O4 Zr2 O2 77.87(12) . . ?
O3 Zr2 O2 78.42(12) . 19_655 ?
O3 Zr2 O2 142.68(7) 16 19_655 ?
O4 Zr2 O2 77.88(12) 19_655 19_655 ?
O4 Zr2 O2 141.86(7) . 19_655 ?
O2 Zr2 O2 74.20(15) . 19_655 ?
O3 Zr2 O2 142.68(7) . 11_655 ?
O3 Zr2 O2 78.42(12) 16 11_655 ?
O4 Zr2 O2 77.88(12) 19_655 11_655 ?
O4 Zr2 O2 141.86(7) . 11_655 ?
O2 Zr2 O2 118.50(14) . 11_655 ?
O2 Zr2 O2 75.49(13) 19_655 11_655 ?
O3 Zr2 O2 142.68(7) . 16 ?
O3 Zr2 O2 78.42(12) 16 16 ?
O4 Zr2 O2 141.86(7) 19_655 16 ?
O4 Zr2 O2 77.87(12) . 16 ?
O2 Zr2 O2 75.49(13) . 16 ?
O2 Zr2 O2 118.50(14) 19_655 16 ?
O2 Zr2 O2 74.20(15) 11_655 16 ?
O3 Zr2 Zr1 35.17(6) . . ?
O3 Zr2 Zr1 90.04(11) 16 . ?
O4 Zr2 Zr1 91.16(11) 19_655 . ?
O4 Zr2 Zr1 35.70(6) . . ?
O2 Zr2 Zr1 75.37(7) . . ?
O2 Zr2 Zr1 110.81(7) 19_655 . ?
O2 Zr2 Zr1 166.13(7) 11_655 . ?
O2 Zr2 Zr1 111.28(7) 16 . ?
O3 Zr2 Zr1 90.04(11) . 13_655 ?
O3 Zr2 Zr1 35.17(6) 16 13_655 ?
O4 Zr2 Zr1 35.69(6) 19_655 13_655 ?
O4 Zr2 Zr1 91.16(11) . 13_655 ?
O2 Zr2 Zr1 166.12(7) . 13_655 ?
O2 Zr2 Zr1 111.28(7) 19_655 13_655 ?
O2 Zr2 Zr1 75.37(7) 11_655 13_655 ?
O2 Zr2 Zr1 110.81(7) 16 13_655 ?
Zr1 Zr2 Zr1 90.77(2) . 13_655 ?
O3 Zr2 Zr1 35.17(6) . 4_655 ?
O3 Zr2 Zr1 90.04(11) 16 4_655 ?
O4 Zr2 Zr1 35.69(6) 19_655 4_655 ?
O4 Zr2 Zr1 91.16(11) . 4_655 ?
O2 Zr2 Zr1 110.81(7) . 4_655 ?
O2 Zr2 Zr1 75.37(7) 19_655 4_655 ?
O2 Zr2 Zr1 111.28(7) 11_655 4_655 ?
O2 Zr2 Zr1 166.13(7) 16 4_655 ?
Zr1 Zr2 Zr1 60.515(19) . 4_655 ?
Zr1 Zr2 Zr1 60.37(2) 13_655 4_655 ?
O3 Zr2 Zr1 90.04(11) . 16 ?
O3 Zr2 Zr1 35.17(6) 16 16 ?
O4 Zr2 Zr1 91.16(11) 19_655 16 ?
O4 Zr2 Zr1 35.70(6) . 16 ?
O2 Zr2 Zr1 111.28(7) . 16 ?
O2 Zr2 Zr1 166.13(7) 19_655 16 ?
O2 Zr2 Zr1 110.81(7) 11_655 16 ?
O2 Zr2 Zr1 75.37(7) 16 16 ?
Zr1 Zr2 Zr1 60.37(2) . 16 ?
Zr1 Zr2 Zr1 60.517(19) 13_655 16 ?
Zr1 Zr2 Zr1 90.77(2) 4_655 16 ?
N2 Fe1 N2 161.1(4) . 20 ?
N2 Fe1 N1 88.67(5) . 16_556 ?
N2 Fe1 N1 88.66(5) 20 16_556 ?
N2 Fe1 N1 88.66(5) . . ?
N2 Fe1 N1 88.66(5) 20 . ?
N1 Fe1 N1 163.7(4) 16_556 . ?
N2 Fe1 Cl1 99.5(2) . . ?
N2 Fe1 Cl1 99.5(2) 20 . ?
N1 Fe1 Cl1 98.2(2) 16_556 . ?
N1 Fe1 Cl1 98.2(2) . . ?
Zr1 O3 Zr1 111.74(18) 4_655 . ?
Zr1 O3 Zr2 108.86(14) 4_655 . ?
Zr1 O3 Zr2 108.86(14) . . ?
Zr1 O4 Zr1 110.07(17) . 16 ?
Zr1 O4 Zr2 108.00(15) . . ?
Zr1 O4 Zr2 108.00(15) 16 . ?
C1 O2 Zr2 130.4(2) . . ?
C1 O1 Zr1 135.1(3) . . ?
C9 N1 C9 105.6(5) . 20 ?
C9 N1 Fe1 127.1(2) . . ?
C9 N1 Fe1 127.1(2) 20 . ?
C11 N2 C11 104.7(5) 16_556 . ?
C11 N2 Fe1 127.1(2) 16_556 . ?
C11 N2 Fe1 127.1(2) . . ?
C9 C8 C11 125.3(4) . . ?
C9 C8 C5 118.0(4) . . ?
C11 C8 C5 116.7(4) . . ?
C8 C11 N2 125.0(4) . . ?
C8 C11 C12 125.0(4) . . ?
N2 C11 C12 110.0(4) . . ?
C2 C3 C4 119.3(5) . . ?
C10 C10 C9 108.2(2) 20 . ?
C3 C2 C7 119.8(4) . . ?
C3 C2 C1 120.9(4) . . ?
C7 C2 C1 119.2(4) . . ?
O1 C1 O2 126.6(4) . . ?
O1 C1 C2 117.1(4) . . ?
O2 C1 C2 116.3(4) . . ?
C2 C7 C6 118.8(5) . . ?
C8 C9 N1 124.9(4) . . ?
C8 C9 C10 126.0(4) . . ?
N1 C9 C10 109.0(4) . . ?
C5 C6 C7 122.0(5) . . ?
C6 C5 C4 118.8(4) . . ?
C6 C5 C8 119.3(5) . . ?
C4 C5 C8 121.9(5) . . ?
C5 C4 C3 121.1(5) . . ?
C12 C12 C11 107.6(3) 16_556 . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full             22.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max 1.104
_refine_diff_density_min -1.186
_refine_diff_density_rms 0.060