# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x
_database_code_depnum_ccdc_archive 'CCDC 2466567'
loop_
_audit_author_name
_audit_author_address
'XiaoYing Huang'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2025-07-15 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H4 F2 K2 O7 P2 Zr'
_chemical_formula_sum            'C2 H4 F2 K2 O7 P2 Zr'
_chemical_formula_weight         409.41

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9194(3)
_cell_length_b                   10.1787(3)
_cell_length_c                   13.1697(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.289(3)
_cell_angle_gamma                90
_cell_volume                     1041.06(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6544
_cell_measurement_theta_min      2.5290
_cell_measurement_theta_max      30.8870

_exptl_crystal_description       block-like
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_F_000             792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.208
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            9960
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.548
_diffrn_reflns_theta_max         30.791
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2573
_reflns_number_gt                2297
_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.
 
 _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       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND. Version 4.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2010'
_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)+(0.0151P)²+2.0725P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2573
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0532
_refine_ls_wR_factor_gt          0.0509
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
Zr1 Zr 0.74007(3) 0.59339(2) 0.24061(2) 0.00505(7) Uani 1 1 d . . . . .
F1 F 0.66344(19) 0.54768(13) 0.09031(11) 0.0106(3) Uani 1 1 d . . . . .
F2 F 0.78341(19) 0.64319(14) 0.39037(11) 0.0119(3) Uani 1 1 d . . . . .
P1 P 0.41676(8) 0.82134(6) 0.15576(5) 0.00652(12) Uani 1 1 d . . . . .
P2 P 0.09023(8) 0.79289(6) 0.24275(5) 0.00760(13) Uani 1 1 d . . . . .
O1 O 0.4190(2) 0.94423(16) 0.22499(13) 0.0082(3) Uani 1 1 d . . . . .
O2 O 0.5327(2) 0.72007(16) 0.22316(14) 0.0095(3) Uani 1 1 d . . . . .
O3 O 0.4670(2) 0.85039(16) 0.05463(14) 0.0103(3) Uani 1 1 d . . . . .
O4 O 0.1890(2) 0.73722(17) 0.34160(14) 0.0126(4) Uani 1 1 d . . . . .
O5 O -0.0939(2) 0.73683(16) 0.21006(14) 0.0104(4) Uani 1 1 d . . . . .
O6 O 0.0731(2) 0.94493(15) 0.24053(13) 0.0081(3) Uani 1 1 d . . . . .
O7 O 0.0946(2) 0.82342(18) 0.04498(15) 0.0144(4) Uani 1 1 d . . . . .
H7 H 0.110(4) 0.778(3) -0.011(3) 0.022 Uiso 1 1 d . U . . .
C1 C 0.1961(3) 0.7535(2) 0.13332(19) 0.0106(5) Uani 1 1 d . . . . .
C2 C 0.1948(3) 0.6065(2) 0.1127(2) 0.0146(5) Uani 1 1 d . . . . .
H3A H 0.257321 0.560944 0.174281 0.022 Uiso 1 1 calc R U . . .
H3B H 0.250751 0.588838 0.053982 0.022 Uiso 1 1 calc R U . . .
H3C H 0.075673 0.574955 0.096553 0.022 Uiso 1 1 calc R U . . .
K1 K 0.77807(7) 0.97902(5) 0.07141(4) 0.01179(12) Uani 1 1 d . . . . .
K2 K 0.46857(7) 0.32213(5) 0.07962(4) 0.01060(11) Uani 1 1 d . . . . .


_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 F2 1.9999(14) . ?
Zr1 F1 2.0081(14) . ?
Zr1 O5 2.0564(17) 1_655 ?
Zr1 O2 2.0650(17) . ?
Zr1 O1 2.0784(16) 2_645 ?
Zr1 O6 2.0951(16) 2_645 ?
Zr1 K2 3.8674(6) . ?
Zr1 K2 3.9100(6) 2_655 ?
Zr1 K1 4.2833(6) 2_745 ?
Zr1 K2 4.3043(6) 3_665 ?
F1 K2 2.6347(15) 3_665 ?
F1 K2 2.7544(15) . ?
F2 K1 2.6970(15) 4_576 ?
F2 K2 2.7866(15) 2_655 ?
P1 O3 1.4923(18) . ?
P1 O2 1.5409(18) . ?
P1 O1 1.5460(17) . ?
P1 C1 1.848(3) . ?
P1 K2 3.4250(8) 2_655 ?
P1 K1 3.6390(8) . ?
P1 K1 3.6951(8) 3_675 ?
P1 K2 3.6971(8) 3_665 ?
P2 O4 1.4932(18) . ?
P2 O5 1.5468(18) . ?
P2 O6 1.5532(16) . ?
P2 C1 1.847(3) . ?
P2 K1 3.5508(8) 1_455 ?
P2 K2 3.8170(8) 2_655 ?
O1 K2 2.8393(18) 2_655 ?
O2 K2 2.7993(18) 2_655 ?
O3 K2 2.6121(18) 3_665 ?
O3 K1 2.7602(18) . ?
O3 K1 2.8769(18) 3_675 ?
O4 K2 2.8414(19) 2_655 ?
O4 K1 2.8584(18) 2_645 ?
O5 K1 3.1167(18) 1_455 ?
O6 K1 2.9160(18) 1_455 ?
O7 C1 1.462(3) . ?
O7 K1 2.831(2) 3_675 ?
O7 K1 3.042(2) 1_455 ?
O7 H7 0.90(3) . ?
C1 C2 1.521(3) . ?
C2 H3A 0.9800 . ?
C2 H3B 0.9800 . ?
C2 H3C 0.9800 . ?
K1 K2 3.9556(7) 3_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
F2 Zr1 F1 172.40(6) . . ?
F2 Zr1 O5 91.15(7) . 1_655 ?
F1 Zr1 O5 93.04(6) . 1_655 ?
F2 Zr1 O2 86.03(6) . . ?
F1 Zr1 O2 87.40(6) . . ?
O5 Zr1 O2 93.42(7) 1_655 . ?
F2 Zr1 O1 87.97(6) . 2_645 ?
F1 Zr1 O1 88.08(6) . 2_645 ?
O5 Zr1 O1 177.61(7) 1_655 2_645 ?
O2 Zr1 O1 88.73(7) . 2_645 ?
F2 Zr1 O6 94.87(6) . 2_645 ?
F1 Zr1 O6 91.14(6) . 2_645 ?
O5 Zr1 O6 94.11(7) 1_655 2_645 ?
O2 Zr1 O6 172.39(7) . 2_645 ?
O1 Zr1 O6 83.75(7) 2_645 2_645 ?
F2 Zr1 K2 133.73(4) . . ?
F1 Zr1 K2 42.77(4) . . ?
O5 Zr1 K2 135.05(5) 1_655 . ?
O2 Zr1 K2 92.30(5) . . ?
O1 Zr1 K2 45.76(5) 2_645 . ?
O6 Zr1 K2 81.60(5) 2_645 . ?
F2 Zr1 K2 42.54(4) . 2_655 ?
F1 Zr1 K2 130.75(4) . 2_655 ?
O5 Zr1 K2 93.31(5) 1_655 2_655 ?
O2 Zr1 K2 43.49(5) . 2_655 ?
O1 Zr1 K2 87.54(5) 2_645 2_655 ?
O6 Zr1 K2 136.88(5) 2_645 2_655 ?
K2 Zr1 K2 120.105(8) . 2_655 ?
F2 Zr1 K1 62.45(4) . 2_745 ?
F1 Zr1 K1 124.74(4) . 2_745 ?
O5 Zr1 K1 76.98(5) 1_655 2_745 ?
O2 Zr1 K1 146.42(5) . 2_745 ?
O1 Zr1 K1 100.65(5) 2_645 2_745 ?
O6 Zr1 K1 37.53(5) 2_645 2_745 ?
K2 Zr1 K1 117.362(12) . 2_745 ?
K2 Zr1 K1 104.249(12) 2_655 2_745 ?
F2 Zr1 K2 150.98(4) . 3_665 ?
F1 Zr1 K2 25.38(4) . 3_665 ?
O5 Zr1 K2 78.69(5) 1_655 3_665 ?
O2 Zr1 K2 67.78(5) . 3_665 ?
O1 Zr1 K2 103.10(5) 2_645 3_665 ?
O6 Zr1 K2 112.77(5) 2_645 3_665 ?
K2 Zr1 K2 62.607(13) . 3_665 ?
K2 Zr1 K2 110.342(11) 2_655 3_665 ?
K1 Zr1 K2 138.441(12) 2_745 3_665 ?
Zr1 F1 K2 135.55(6) . 3_665 ?
Zr1 F1 K2 107.56(6) . . ?
K2 F1 K2 104.52(5) 3_665 . ?
Zr1 F2 K1 136.52(7) . 4_576 ?
Zr1 F2 K2 108.43(6) . 2_655 ?
K1 F2 K2 92.32(5) 4_576 2_655 ?
O3 P1 O2 114.43(10) . . ?
O3 P1 O1 113.07(10) . . ?
O2 P1 O1 105.36(10) . . ?
O3 P1 C1 109.89(11) . . ?
O2 P1 C1 106.30(11) . . ?
O1 P1 C1 107.31(10) . . ?
O3 P1 K2 147.53(7) . 2_655 ?
O2 P1 K2 53.57(7) . 2_655 ?
O1 P1 K2 55.10(7) . 2_655 ?
C1 P1 K2 102.57(8) . 2_655 ?
O3 P1 K1 43.71(7) . . ?
O2 P1 K1 93.17(7) . . ?
O1 P1 K1 84.52(7) . . ?
C1 P1 K1 153.04(8) . . ?
K2 P1 K1 104.00(2) 2_655 . ?
O3 P1 K1 46.41(7) . 3_675 ?
O2 P1 K1 160.31(7) . 3_675 ?
O1 P1 K1 89.27(7) . 3_675 ?
C1 P1 K1 81.02(8) . 3_675 ?
K2 P1 K1 143.91(2) 2_655 3_675 ?
K1 P1 K1 74.867(18) . 3_675 ?
O3 P1 K2 34.69(7) . 3_665 ?
O2 P1 K2 90.13(7) . 3_665 ?
O1 P1 K2 146.91(7) . 3_665 ?
C1 P1 K2 95.64(8) . 3_665 ?
K2 P1 K2 142.59(2) 2_655 3_665 ?
K1 P1 K2 65.253(16) . 3_665 ?
K1 P1 K2 70.762(17) 3_675 3_665 ?
O4 P2 O5 114.04(10) . . ?
O4 P2 O6 115.05(10) . . ?
O5 P2 O6 106.76(9) . . ?
O4 P2 C1 110.94(11) . . ?
O5 P2 C1 104.48(11) . . ?
O6 P2 C1 104.63(10) . . ?
O4 P2 K1 159.62(8) . 1_455 ?
O5 P2 K1 61.23(7) . 1_455 ?
O6 P2 K1 53.78(7) . 1_455 ?
C1 P2 K1 89.18(8) . 1_455 ?
O4 P2 K2 40.05(7) . 2_655 ?
O5 P2 K2 154.09(7) . 2_655 ?
O6 P2 K2 89.99(7) . 2_655 ?
C1 P2 K2 89.68(8) . 2_655 ?
K1 P2 K2 141.98(2) 1_455 2_655 ?
P1 O1 Zr1 141.47(11) . 2_655 ?
P1 O1 K2 98.37(8) . 2_655 ?
Zr1 O1 K2 102.60(7) 2_655 2_655 ?
P1 O2 Zr1 148.55(11) . . ?
P1 O2 K2 100.15(8) . 2_655 ?
Zr1 O2 K2 106.01(7) . 2_655 ?
P1 O3 K2 126.33(9) . 3_665 ?
P1 O3 K1 114.35(9) . . ?
K2 O3 K1 94.79(6) 3_665 . ?
P1 O3 K1 111.53(9) . 3_675 ?
K2 O3 K1 102.37(6) 3_665 3_675 ?
K1 O3 K1 104.51(6) . 3_675 ?
P2 O4 K2 120.18(9) . 2_655 ?
P2 O4 K1 133.59(10) . 2_645 ?
K2 O4 K1 97.34(5) 2_655 2_645 ?
P2 O5 Zr1 144.25(11) . 1_455 ?
P2 O5 K1 92.98(7) . 1_455 ?
Zr1 O5 K1 121.95(7) 1_455 1_455 ?
P2 O6 Zr1 131.25(10) . 2_655 ?
P2 O6 K1 100.77(8) . 1_455 ?
Zr1 O6 K1 116.51(7) 2_655 1_455 ?
C1 O7 K1 125.30(14) . 3_675 ?
C1 O7 K1 119.92(14) . 1_455 ?
K1 O7 K1 94.64(5) 3_675 1_455 ?
C1 O7 H7 105(2) . . ?
K1 O7 H7 78(2) 3_675 . ?
K1 O7 H7 127(2) 1_455 . ?
O7 C1 C2 110.7(2) . . ?
O7 C1 P2 104.63(16) . . ?
C2 C1 P2 111.39(18) . . ?
O7 C1 P1 107.49(16) . . ?
C2 C1 P1 111.64(18) . . ?
P2 C1 P1 110.70(13) . . ?
C1 C2 H3A 109.5 . . ?
C1 C2 H3B 109.5 . . ?
H3A C2 H3B 109.5 . . ?
C1 C2 H3C 109.5 . . ?
H3A C2 H3C 109.5 . . ?
H3B C2 H3C 109.5 . . ?
F2 K1 O3 83.03(5) 4_575 . ?
F2 K1 O7 77.29(5) 4_575 3_675 ?
O3 K1 O7 134.46(6) . 3_675 ?
F2 K1 O4 139.68(5) 4_575 2_655 ?
O3 K1 O4 118.56(5) . 2_655 ?
O7 K1 O4 63.24(5) 3_675 2_655 ?
F2 K1 O3 83.90(5) 4_575 3_675 ?
O3 K1 O3 75.49(6) . 3_675 ?
O7 K1 O3 61.99(5) 3_675 3_675 ?
O4 K1 O3 71.01(5) 2_655 3_675 ?
F2 K1 O6 118.13(5) 4_575 1_655 ?
O3 K1 O6 125.02(5) . 1_655 ?
O7 K1 O6 100.43(5) 3_675 1_655 ?
O4 K1 O6 78.86(5) 2_655 1_655 ?
O3 K1 O6 149.52(5) 3_675 1_655 ?
F2 K1 O7 60.19(5) 4_575 1_655 ?
O3 K1 O7 119.10(5) . 1_655 ?
O7 K1 O7 85.36(5) 3_675 1_655 ?
O4 K1 O7 120.80(5) 2_655 1_655 ?
O3 K1 O7 136.56(5) 3_675 1_655 ?
O6 K1 O7 58.02(5) 1_655 1_655 ?
F2 K1 O5 95.37(5) 4_575 1_655 ?
O3 K1 O5 81.63(5) . 1_655 ?
O7 K1 O5 140.32(5) 3_675 1_655 ?
O4 K1 O5 119.92(5) 2_655 1_655 ?
O3 K1 O5 157.03(5) 3_675 1_655 ?
O6 K1 O5 48.57(5) 1_655 1_655 ?
O7 K1 O5 58.30(5) 1_655 1_655 ?
F2 K1 P2 100.73(4) 4_575 1_655 ?
O3 K1 P2 107.29(4) . 1_655 ?
O7 K1 P2 116.47(4) 3_675 1_655 ?
O4 K1 P2 103.79(4) 2_655 1_655 ?
O3 K1 P2 174.78(4) 3_675 1_655 ?
O6 K1 P2 25.45(3) 1_655 1_655 ?
O7 K1 P2 46.22(4) 1_655 1_655 ?
O5 K1 P2 25.79(3) 1_655 1_655 ?
F2 K1 P1 102.46(4) 4_575 . ?
O3 K1 P1 21.94(4) . . ?
O7 K1 P1 149.68(4) 3_675 . ?
O4 K1 P1 107.37(4) 2_655 . ?
O3 K1 P1 87.73(4) 3_675 . ?
O6 K1 P1 105.95(4) 1_655 . ?
O7 K1 P1 121.34(4) 1_655 . ?
O5 K1 P1 69.96(3) 1_655 . ?
P2 K1 P1 93.550(19) 1_655 . ?
F2 K1 P1 67.30(3) 4_575 3_675 ?
O3 K1 P1 88.36(4) . 3_675 ?
O7 K1 P1 46.17(4) 3_675 3_675 ?
O4 K1 P1 79.03(4) 2_655 3_675 ?
O3 K1 P1 22.07(4) 3_675 3_675 ?
O6 K1 P1 146.00(4) 1_655 3_675 ?
O7 K1 P1 114.61(4) 1_655 3_675 ?
O5 K1 P1 161.03(4) 1_655 3_675 ?
P2 K1 P1 159.45(2) 1_655 3_675 ?
P1 K1 P1 105.133(18) . 3_675 ?
F2 K1 K2 44.74(3) 4_575 3_665 ?
O3 K1 K2 41.15(4) . 3_665 ?
O7 K1 K2 118.12(4) 3_675 3_665 ?
O4 K1 K2 155.69(4) 2_655 3_665 ?
O3 K1 K2 88.09(4) 3_675 3_665 ?
O6 K1 K2 122.33(4) 1_655 3_665 ?
O7 K1 K2 82.87(4) 1_655 3_665 ?
O5 K1 K2 75.73(3) 1_655 3_665 ?
P2 K1 K2 96.886(17) 1_655 3_665 ?
P1 K1 K2 58.083(15) . 3_665 ?
P1 K1 K2 86.112(16) 3_675 3_665 ?
O3 K2 F1 82.00(5) 3_665 3_665 ?
O3 K2 F1 114.41(5) 3_665 . ?
F1 K2 F1 75.48(5) 3_665 . ?
O3 K2 F2 84.08(5) 3_665 2_645 ?
F1 K2 F2 105.85(5) 3_665 2_645 ?
F1 K2 F2 161.29(5) . 2_645 ?
O3 K2 O2 114.54(5) 3_665 2_645 ?
F1 K2 O2 154.41(5) 3_665 2_645 ?
F1 K2 O2 111.45(5) . 2_645 ?
F2 K2 O2 59.54(5) 2_645 2_645 ?
O3 K2 O1 147.09(6) 3_665 2_645 ?
F1 K2 O1 123.47(5) 3_665 2_645 ?
F1 K2 O1 61.03(5) . 2_645 ?
F2 K2 O1 105.30(5) 2_645 2_645 ?
O2 K2 O1 51.61(5) 2_645 2_645 ?
O3 K2 O4 75.16(5) 3_665 2_645 ?
F1 K2 O4 130.90(5) 3_665 2_645 ?
F1 K2 O4 75.51(5) . 2_645 ?
F2 K2 O4 114.08(5) 2_645 2_645 ?
O2 K2 O4 74.03(5) 2_645 2_645 ?
O1 K2 O4 72.22(5) 2_645 2_645 ?
O3 K2 P1 129.73(4) 3_665 2_645 ?
F1 K2 P1 147.95(4) 3_665 2_645 ?
F1 K2 P1 85.16(3) . 2_645 ?
F2 K2 P1 84.76(3) 2_645 2_645 ?
O2 K2 P1 26.29(4) 2_645 2_645 ?
O1 K2 P1 26.52(3) 2_645 2_645 ?
O4 K2 P1 65.40(4) 2_645 2_645 ?
O3 K2 P1 18.98(4) 3_665 3_665 ?
F1 K2 P1 66.93(3) 3_665 3_665 ?
F1 K2 P1 98.33(3) . 3_665 ?
F2 K2 P1 99.27(3) 2_645 3_665 ?
O2 K2 P1 132.65(4) 2_645 3_665 ?
O1 K2 P1 147.97(4) 2_645 3_665 ?
O4 K2 P1 79.20(4) 2_645 3_665 ?
P1 K2 P1 142.42(2) 2_645 3_665 ?
O3 K2 P2 94.92(4) 3_665 2_645 ?
F1 K2 P2 136.32(4) 3_665 2_645 ?
F1 K2 P2 66.25(3) . 2_645 ?
F2 K2 P2 117.20(3) 2_645 2_645 ?
O2 K2 P2 64.63(4) 2_645 2_645 ?
O1 K2 P2 52.52(4) 2_645 2_645 ?
O4 K2 P2 19.77(4) 2_645 2_645 ?
P1 K2 P2 49.279(16) 2_645 2_645 ?
P1 K2 P2 97.902(19) 3_665 2_645 ?
O3 K2 Zr1 133.61(4) 3_665 . ?
F1 K2 Zr1 101.08(3) 3_665 . ?
F1 K2 Zr1 29.67(3) . . ?
F2 K2 Zr1 136.52(3) 2_645 . ?
O2 K2 Zr1 81.89(4) 2_645 . ?
O1 K2 Zr1 31.63(3) 2_645 . ?
O4 K2 Zr1 68.20(4) 2_645 . ?
P1 K2 Zr1 55.643(13) 2_645 . ?
P1 K2 Zr1 122.697(18) 3_665 . ?
P2 K2 Zr1 51.368(12) 2_645 . ?
O3 K2 Zr1 99.86(4) 3_665 2_645 ?
F1 K2 Zr1 132.02(4) 3_665 2_645 ?
F1 K2 Zr1 139.85(3) . 2_645 ?
F2 K2 Zr1 29.03(3) 2_645 2_645 ?
O2 K2 Zr1 30.51(4) 2_645 2_645 ?
O1 K2 Zr1 78.85(4) 2_645 2_645 ?
O4 K2 Zr1 94.82(4) 2_645 2_645 ?
P1 K2 Zr1 56.068(13) 2_645 2_645 ?
P1 K2 Zr1 118.344(16) 3_665 2_645 ?
P2 K2 Zr1 91.553(15) 2_645 2_645 ?
Zr1 K2 Zr1 110.407(13) . 2_645 ?

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
O3 P1 O1 Zr1 92.21(18) . . . 2_655 ?
O2 P1 O1 Zr1 -142.12(16) . . . 2_655 ?
C1 P1 O1 Zr1 -29.1(2) . . . 2_655 ?
K2 P1 O1 Zr1 -122.60(18) 2_655 . . 2_655 ?
K1 P1 O1 Zr1 126.10(16) . . . 2_655 ?
K1 P1 O1 Zr1 51.23(16) 3_675 . . 2_655 ?
K2 P1 O1 Zr1 102.68(17) 3_665 . . 2_655 ?
O3 P1 O1 K2 -145.19(8) . . . 2_655 ?
O2 P1 O1 K2 -19.51(10) . . . 2_655 ?
C1 P1 O1 K2 93.47(10) . . . 2_655 ?
K1 P1 O1 K2 -111.30(5) . . . 2_655 ?
K1 P1 O1 K2 173.83(5) 3_675 . . 2_655 ?
K2 P1 O1 K2 -134.71(9) 3_665 . . 2_655 ?
O3 P1 O2 Zr1 -1.3(2) . . . . ?
O1 P1 O2 Zr1 -126.1(2) . . . . ?
C1 P1 O2 Zr1 120.2(2) . . . . ?
K2 P1 O2 Zr1 -146.1(2) 2_655 . . . ?
K1 P1 O2 Zr1 -41.0(2) . . . . ?
K1 P1 O2 Zr1 10.6(4) 3_675 . . . ?
K2 P1 O2 Zr1 24.3(2) 3_665 . . . ?
O3 P1 O2 K2 144.73(8) . . . 2_655 ?
O1 P1 O2 K2 19.91(10) . . . 2_655 ?
C1 P1 O2 K2 -93.79(10) . . . 2_655 ?
K1 P1 O2 K2 105.08(5) . . . 2_655 ?
K1 P1 O2 K2 156.66(16) 3_675 . . 2_655 ?
K2 P1 O2 K2 170.30(5) 3_665 . . 2_655 ?
O2 P1 O3 K2 49.31(15) . . . 3_665 ?
O1 P1 O3 K2 169.96(10) . . . 3_665 ?
C1 P1 O3 K2 -70.17(14) . . . 3_665 ?
K2 P1 O3 K2 109.23(13) 2_655 . . 3_665 ?
K1 P1 O3 K2 116.53(14) . . . 3_665 ?
K1 P1 O3 K2 -125.17(15) 3_675 . . 3_665 ?
O2 P1 O3 K1 -67.21(11) . . . . ?
O1 P1 O3 K1 53.43(12) . . . . ?
C1 P1 O3 K1 173.30(9) . . . . ?
K2 P1 O3 K1 -7.29(18) 2_655 . . . ?
K1 P1 O3 K1 118.31(11) 3_675 . . . ?
K2 P1 O3 K1 -116.53(14) 3_665 . . . ?
O2 P1 O3 K1 174.48(8) . . . 3_675 ?
O1 P1 O3 K1 -64.87(11) . . . 3_675 ?
C1 P1 O3 K1 55.00(12) . . . 3_675 ?
K2 P1 O3 K1 -125.60(10) 2_655 . . 3_675 ?
K1 P1 O3 K1 -118.31(11) . . . 3_675 ?
K2 P1 O3 K1 125.17(15) 3_665 . . 3_675 ?
O5 P2 O4 K2 179.95(9) . . . 2_655 ?
O6 P2 O4 K2 -56.21(14) . . . 2_655 ?
C1 P2 O4 K2 62.31(13) . . . 2_655 ?
K1 P2 O4 K2 -108.3(2) 1_455 . . 2_655 ?
O5 P2 O4 K1 40.69(17) . . . 2_645 ?
O6 P2 O4 K1 164.54(11) . . . 2_645 ?
C1 P2 O4 K1 -76.94(16) . . . 2_645 ?
K1 P2 O4 K1 112.5(2) 1_455 . . 2_645 ?
K2 P2 O4 K1 -139.3(2) 2_655 . . 2_645 ?
O4 P2 O5 Zr1 -10.5(2) . . . 1_455 ?
O6 P2 O5 Zr1 -138.71(17) . . . 1_455 ?
C1 P2 O5 Zr1 110.78(19) . . . 1_455 ?
K1 P2 O5 Zr1 -168.3(2) 1_455 . . 1_455 ?
K2 P2 O5 Zr1 -10.4(3) 2_655 . . 1_455 ?
O4 P2 O5 K1 157.83(9) . . . 1_455 ?
O6 P2 O5 K1 29.62(9) . . . 1_455 ?
C1 P2 O5 K1 -80.88(9) . . . 1_455 ?
K2 P2 O5 K1 157.91(12) 2_655 . . 1_455 ?
O4 P2 O6 Zr1 59.44(17) . . . 2_655 ?
O5 P2 O6 Zr1 -172.95(12) . . . 2_655 ?
C1 P2 O6 Zr1 -62.55(16) . . . 2_655 ?
K1 P2 O6 Zr1 -140.46(16) 1_455 . . 2_655 ?
K2 P2 O6 Zr1 27.11(12) 2_655 . . 2_655 ?
O4 P2 O6 K1 -160.10(9) . . . 1_455 ?
O5 P2 O6 K1 -32.49(10) . . . 1_455 ?
C1 P2 O6 K1 77.91(10) . . . 1_455 ?
K2 P2 O6 K1 167.57(5) 2_655 . . 1_455 ?
K1 O7 C1 C2 -120.60(19) 3_675 . . . ?
K1 O7 C1 C2 117.94(18) 1_455 . . . ?
K1 O7 C1 P2 119.29(14) 3_675 . . . ?
K1 O7 C1 P2 -2.17(19) 1_455 . . . ?
K1 O7 C1 P1 1.6(2) 3_675 . . . ?
K1 O7 C1 P1 -119.89(13) 1_455 . . . ?
O4 P2 C1 O7 -175.13(14) . . . . ?
O5 P2 C1 O7 61.56(16) . . . . ?
O6 P2 C1 O7 -50.48(17) . . . . ?
K1 P2 C1 O7 1.61(14) 1_455 . . . ?
K2 P2 C1 O7 -140.39(14) 2_655 . . . ?
O4 P2 C1 C2 65.2(2) . . . . ?
O5 P2 C1 C2 -58.1(2) . . . . ?
O6 P2 C1 C2 -170.12(17) . . . . ?
K1 P2 C1 C2 -118.03(18) 1_455 . . . ?
K2 P2 C1 C2 99.97(18) 2_655 . . . ?
O4 P2 C1 P1 -59.62(15) . . . . ?
O5 P2 C1 P1 177.07(12) . . . . ?
O6 P2 C1 P1 65.03(14) . . . . ?
K1 P2 C1 P1 117.12(11) 1_455 . . . ?
K2 P2 C1 P1 -24.88(11) 2_655 . . . ?
O3 P1 C1 O7 -37.91(18) . . . . ?
O2 P1 C1 O7 -162.24(15) . . . . ?
O1 P1 C1 O7 85.41(17) . . . . ?
K2 P1 C1 O7 142.42(14) 2_655 . . . ?
K1 P1 C1 O7 -27.7(3) . . . . ?
K1 P1 C1 O7 -0.99(14) 3_675 . . . ?
K2 P1 C1 O7 -70.46(15) 3_665 . . . ?
O3 P1 C1 C2 83.7(2) . . . . ?
O2 P1 C1 C2 -40.7(2) . . . . ?
O1 P1 C1 C2 -153.01(18) . . . . ?
K2 P1 C1 C2 -96.00(18) 2_655 . . . ?
K1 P1 C1 C2 93.9(2) . . . . ?
K1 P1 C1 C2 120.58(18) 3_675 . . . ?
K2 P1 C1 C2 51.12(18) 3_665 . . . ?
O3 P1 C1 P2 -151.62(12) . . . . ?
O2 P1 C1 P2 84.04(14) . . . . ?
O1 P1 C1 P2 -28.30(15) . . . . ?
K2 P1 C1 P2 28.71(13) 2_655 . . . ?
K1 P1 C1 P2 -141.38(11) . . . . ?
K1 P1 C1 P2 -114.71(12) 3_675 . . . ?
K2 P1 C1 P2 175.83(11) 3_665 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7 O4 0.90(3) 2.16(3) 2.983(3) 152(3) 4_575 yes
C2 H3B F1 0.98 2.55 3.471(3) 156.2 3_665 yes

_refine_diff_density_max         1.070
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.113



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-2-ls5-21a-cu-2
_database_code_depnum_ccdc_archive 'CCDC 2466570'
loop_
_audit_author_name
_audit_author_address
'XiaoYing Huang'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2025-09-26 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 H12 F2 N2 O7 P2 Zr'
_chemical_formula_sum            'C2 H12 F2 N2 O7 P2 Zr'
_chemical_formula_weight         367.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9239(2)
_cell_length_b                   10.2550(3)
_cell_length_c                   14.1277(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.384(3)
_cell_angle_gamma                90
_cell_volume                     1116.83(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4565
_cell_measurement_theta_min      5.3540
_cell_measurement_theta_max      76.1760

_exptl_crystal_description       block-like
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.184
_exptl_crystal_F_000             728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    11.360
_shelx_estimated_absorpt_T_min   0.600
_shelx_estimated_absorpt_T_max   0.727
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            6968
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.382
_diffrn_reflns_theta_max         76.629
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2216
_reflns_number_gt                2080
_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.
 
 _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       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2019/2 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'DIAMOND. Version 4.0. Crystal Impact'
_computing_publication_material  'Microsoft Word 2010'
_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)+(0.0543P)²+1.4588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2216
_refine_ls_number_parameters     173
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.024
_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
Zr1 Zr 0.74557(3) 0.57940(2) 0.24088(2) 0.01426(13) Uani 1 1 d . . . . .
F1 F 0.6621(3) 0.5411(2) 0.09957(15) 0.0303(5) Uani 1 1 d . . . . .
F2 F 0.8101(3) 0.6233(2) 0.38286(16) 0.0332(5) Uani 1 1 d . . . . .
P1 P 0.42495(10) 0.81409(8) 0.16596(6) 0.0183(2) Uani 1 1 d . . . . .
P2 P 0.10288(11) 0.77555(8) 0.24407(7) 0.0205(2) Uani 1 1 d . . . . .
O1 O 0.4219(3) 0.9359(2) 0.2289(2) 0.0224(5) Uani 1 1 d . . . . .
O2 O 0.5499(3) 0.7165(2) 0.2277(2) 0.0262(5) Uani 1 1 d . . . . .
O3 O 0.4682(3) 0.8457(3) 0.0706(2) 0.0297(6) Uani 1 1 d . . . . .
O4 O 0.2126(4) 0.7243(3) 0.3363(2) 0.0347(7) Uani 1 1 d . . . . .
O5 O -0.0775(3) 0.7118(3) 0.2145(2) 0.0283(6) Uani 1 1 d . . . . .
O6 O 0.0774(3) 0.9246(2) 0.2424(2) 0.0213(5) Uani 1 1 d . . . . .
O7 O 0.0975(4) 0.8118(4) 0.0591(2) 0.0422(8) Uani 1 1 d D . . . .
H7 H 0.086(8) 0.767(3) 0.0092(11) 0.063 Uiso 1 1 d D U . . .
C1 C 0.2046(5) 0.7404(4) 0.1419(3) 0.0269(8) Uani 1 1 d D . . . .
C2 C 0.2110(7) 0.5965(4) 0.1227(5) 0.0518(15) Uani 1 1 d . . . . .
H3A H 0.273724 0.553179 0.180403 0.078 Uiso 1 1 calc R U . . .
H3B H 0.268387 0.581869 0.070756 0.078 Uiso 1 1 calc R U . . .
H3C H 0.095094 0.562560 0.104612 0.078 Uiso 1 1 calc R U . . .
N1 N 0.7778(4) 0.9838(3) 0.0713(2) 0.0298(7) Uani 1 1 d D . . . .
H1A H 0.695(4) 0.937(3) 0.079(3) 0.045 Uiso 1 1 d D U . . .
H1B H 0.778(5) 1.053(3) 0.103(3) 0.045 Uiso 1 1 d D U . . .
H1C H 0.768(5) 1.001(4) 0.0124(17) 0.045 Uiso 1 1 d D U . . .
H1D H 0.872(4) 0.943(4) 0.093(3) 0.045 Uiso 1 1 d D U . . .
N2 N 0.4406(5) 0.3097(4) 0.0687(3) 0.0373(8) Uani 1 1 d D . . . .
H2A H 0.356(4) 0.273(4) 0.086(3) 0.056 Uiso 1 1 d D U . . .
H2B H 0.527(4) 0.311(4) 0.115(2) 0.056 Uiso 1 1 d D U . . .
H2C H 0.410(6) 0.386(3) 0.050(3) 0.056 Uiso 1 1 d D U . . .
H2D H 0.463(6) 0.267(4) 0.022(2) 0.056 Uiso 1 1 d D U . . .


_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 F1 1.992(2) . ?
Zr1 F2 2.003(2) . ?
Zr1 O5 2.047(3) 1_655 ?
Zr1 O2 2.069(2) . ?
Zr1 O1 2.090(3) 2_645 ?
Zr1 O6 2.095(2) 2_645 ?
P1 O3 1.500(3) . ?
P1 O2 1.530(3) . ?
P1 O1 1.537(3) . ?
P1 C1 1.860(4) . ?
P2 O4 1.485(3) . ?
P2 O5 1.539(3) . ?
P2 O6 1.541(2) . ?
P2 C1 1.844(4) . ?
O7 C1 1.471(5) . ?
O7 H7 0.827(10) . ?
C1 C2 1.504(6) . ?
C2 H3A 0.9600 . ?
C2 H3B 0.9600 . ?
C2 H3C 0.9600 . ?
N1 H1A 0.84(2) . ?
N1 H1B 0.84(2) . ?
N1 H1C 0.83(2) . ?
N1 H1D 0.84(2) . ?
N2 H2A 0.85(2) . ?
N2 H2B 0.83(2) . ?
N2 H2C 0.84(2) . ?
N2 H2D 0.84(2) . ?

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
F1 Zr1 F2 175.33(10) . . ?
F1 Zr1 O5 91.77(11) . 1_655 ?
F2 Zr1 O5 90.37(11) . 1_655 ?
F1 Zr1 O2 88.60(11) . . ?
F2 Zr1 O2 87.13(11) . . ?
O5 Zr1 O2 93.62(11) 1_655 . ?
F1 Zr1 O1 89.21(10) . 2_645 ?
F2 Zr1 O1 88.91(11) . 2_645 ?
O5 Zr1 O1 176.31(10) 1_655 2_645 ?
O2 Zr1 O1 89.96(10) . 2_645 ?
F1 Zr1 O6 91.26(10) . 2_645 ?
F2 Zr1 O6 92.77(10) . 2_645 ?
O5 Zr1 O6 93.11(11) 1_655 2_645 ?
O2 Zr1 O6 173.26(10) . 2_645 ?
O1 Zr1 O6 83.31(11) 2_645 2_645 ?
O3 P1 O2 113.61(16) . . ?
O3 P1 O1 112.45(16) . . ?
O2 P1 O1 107.25(16) . . ?
O3 P1 C1 108.87(17) . . ?
O2 P1 C1 107.15(17) . . ?
O1 P1 C1 107.20(16) . . ?
O4 P2 O5 113.98(17) . . ?
O4 P2 O6 114.35(16) . . ?
O5 P2 O6 107.88(15) . . ?
O4 P2 C1 110.15(19) . . ?
O5 P2 C1 104.55(16) . . ?
O6 P2 C1 105.12(17) . . ?
P1 O1 Zr1 141.82(16) . 2_655 ?
P1 O2 Zr1 150.26(18) . . ?
P2 O5 Zr1 149.83(19) . 1_455 ?
P2 O6 Zr1 131.91(15) . 2_655 ?
C1 O7 H7 109.5(13) . . ?
O7 C1 C2 112.5(4) . . ?
O7 C1 P2 104.4(3) . . ?
C2 C1 P2 111.9(3) . . ?
O7 C1 P1 106.7(3) . . ?
C2 C1 P1 111.2(3) . . ?
P2 C1 P1 109.84(19) . . ?
C1 C2 H3A 109.5 . . ?
C1 C2 H3B 109.5 . . ?
H3A C2 H3B 109.5 . . ?
C1 C2 H3C 109.5 . . ?
H3A C2 H3C 109.5 . . ?
H3B C2 H3C 109.5 . . ?
H1A N1 H1B 109.2(19) . . ?
H1A N1 H1C 110.2(19) . . ?
H1B N1 H1C 109.9(19) . . ?
H1A N1 H1D 108.9(19) . . ?
H1B N1 H1D 109.1(19) . . ?
H1C N1 H1D 109.6(19) . . ?
H2A N2 H2B 110(2) . . ?
H2A N2 H2C 108.4(19) . . ?
H2B N2 H2C 110(2) . . ?
H2A N2 H2D 107.9(19) . . ?
H2B N2 H2D 111(2) . . ?
H2C N2 H2D 110(2) . . ?

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
O3 P1 O1 Zr1 91.9(3) . . . 2_655 ?
O2 P1 O1 Zr1 -142.6(3) . . . 2_655 ?
C1 P1 O1 Zr1 -27.8(3) . . . 2_655 ?
O3 P1 O2 Zr1 -13.5(4) . . . . ?
O1 P1 O2 Zr1 -138.4(3) . . . . ?
C1 P1 O2 Zr1 106.7(3) . . . . ?
O4 P2 O5 Zr1 -1.1(4) . . . 1_455 ?
O6 P2 O5 Zr1 -129.2(3) . . . 1_455 ?
C1 P2 O5 Zr1 119.2(4) . . . 1_455 ?
O4 P2 O6 Zr1 59.2(3) . . . 2_655 ?
O5 P2 O6 Zr1 -172.86(19) . . . 2_655 ?
C1 P2 O6 Zr1 -61.7(2) . . . 2_655 ?
O4 P2 C1 O7 -172.1(2) . . . . ?
O5 P2 C1 O7 65.0(3) . . . . ?
O6 P2 C1 O7 -48.5(3) . . . . ?
O4 P2 C1 C2 66.0(4) . . . . ?
O5 P2 C1 C2 -56.9(4) . . . . ?
O6 P2 C1 C2 -170.4(3) . . . . ?
O4 P2 C1 P1 -58.0(2) . . . . ?
O5 P2 C1 P1 179.14(18) . . . . ?
O6 P2 C1 P1 65.6(2) . . . . ?
O3 P1 C1 O7 -38.9(3) . . . . ?
O2 P1 C1 O7 -162.2(2) . . . . ?
O1 P1 C1 O7 82.9(3) . . . . ?
O3 P1 C1 C2 84.0(4) . . . . ?
O2 P1 C1 C2 -39.2(4) . . . . ?
O1 P1 C1 C2 -154.1(4) . . . . ?
O3 P1 C1 P2 -151.58(19) . . . . ?
O2 P1 C1 P2 85.2(2) . . . . ?
O1 P1 C1 P2 -29.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7 O4 0.827(10) 2.85(5) 3.494(5) 136(6) 4_575 yes
N1 H1A O3 0.84(2) 2.00(2) 2.831(4) 167(4) . yes
N1 H1B O4 0.84(2) 1.94(2) 2.784(4) 173(4) 2_655 yes
N1 H1C F2 0.83(2) 2.32(3) 2.945(4) 132(4) 4_575 yes
N1 H1C O3 0.83(2) 2.52(4) 3.011(4) 119(3) 3_675 yes
N1 H1C O7 0.83(2) 2.52(3) 3.100(5) 127(3) 3_675 yes
N1 H1D O6 0.84(2) 2.36(3) 3.032(4) 137(3) 1_655 yes
N1 H1D O7 0.84(2) 2.38(3) 3.124(5) 148(4) 1_655 yes
N2 H2A F2 0.85(2) 2.14(3) 2.949(5) 161(4) 2_645 yes
N2 H2B O1 0.83(2) 2.49(4) 3.097(5) 130(4) 2_645 yes
N2 H2B O2 0.83(2) 2.62(4) 3.016(5) 111(3) 2_645 yes
N2 H2B O4 0.83(2) 2.21(3) 2.900(5) 141(4) 2_645 yes
N2 H2C F1 0.84(2) 2.52(4) 2.923(4) 111(3) . yes
N2 H2C F1 0.84(2) 2.19(4) 2.786(4) 127(4) 3_665 yes
N2 H2D O3 0.84(2) 1.92(2) 2.756(5) 172(4) 3_665 yes

_refine_diff_density_max         1.129
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.138




# start Validation Reply Form
_vrf_PLAT420_compound-2-ls5-21a-cu-2 
;
PROBLEM: D-H Bond Without Acceptor  O7       --H7       .     Please Check 
RESPONSE: The H-bond around O7 has been incorporated in CIF file as
"O7 H7 O4  0.827(10) 2.85(5) 3.494(5) 136(6) 4_575 yes".
;
# end Validation Reply Form
