# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_(NH4)Mn3(PO3F)2(PO2F2)2F2
_database_code_depnum_ccdc_archive 'CCDC 1947740'
loop_
_audit_author_name
_audit_author_address
'minfeng Lu'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2019-08-18 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'F6 H4 Mn3 N1 O8 P3'
_chemical_formula_weight         517.8
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2

_cell_length_a                   20.3151(6)
_cell_length_b                   7.6382(2)
_cell_length_c                   7.8312(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.589(4)
_cell_angle_gamma                90
_cell_volume                     1181.16(6)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    700
_cell_measurement_theta_min      2.857
_cell_measurement_theta_max      30.72
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    2.9116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             996

_exptl_absorpt_coefficient_mu    3.685
_exptl_crystal_description       transparent
_exptl_crystal_size_max          0.027
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.010
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            white
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_T_max  0.7457
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       CCD
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            9962
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         33.77
_diffrn_reflns_theta_full        30.28
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             2114
_reflns_number_gt                1176
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_gt          0.0329
_refine_ls_R_factor_all          0.0963
_refine_ls_wR_factor_ref         0.0389
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_goodness_of_fit_gt    1.24
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         2114
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_number_constraints    8
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0200
_refine_ls_shift/su_mean         0.0046
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Mn 0.3368 0.7283 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.25 0.25 0 Uani 0.0124(2) 4 1 d . . .
Mn2 Mn 0.34124(3) 0.47185(7) -0.29419(7) Uani 0.01265(16) 8 1 d . . .
P1 P 0.5 0.62673(17) -0.25 Uani 0.0152(4) 4 1 d . . .
P2 P 0.32642(4) 0.14076(12) 0.42129(12) Uani 0.0109(3) 8 1 d . . .
F1 F 0.33837(10) 0.3727(3) -0.0461(2) Uani 0.0172(7) 8 1 d . . .
F2 F 0.38564(11) 0.0197(3) 0.3944(3) Uani 0.0279(8) 8 1 d . . .
F3 F 0.53075(13) 0.7591(3) -0.0985(3) Uani 0.0410(10) 8 1 d . . .
O1 O 0.44436(12) 0.5248(4) -0.2049(3) Uani 0.0251(9) 8 1 d . . .
O2 O 0.35596(13) 0.2337(3) 0.5900(3) Uani 0.0190(8) 8 1 d . . .
O3 O 0.31024(12) 0.2599(3) 0.2630(3) Uani 0.0167(8) 8 1 d . . .
O4 O 0.23172(12) 0.5192(3) 0.0735(3) Uani 0.0177(8) 8 1 d . . .
N1 N 0 0.3480(6) 0.25 Uani 0.0308(18) 4 1 d . . .
H1 H 0.012553 0.420423 0.337155 Uiso 0.034 8 1 d . . .
H2 H 0.031072 0.2764 0.23212 Uiso 0.034 8 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mn1 Mn 0.0134(4) 0.0117(4) 0.0114(4) -0.0024(3) 0.0015(3) -0.0014(3)
Mn2 Mn 0.0120(3) 0.0128(3) 0.0128(3) 0.0008(2) 0.0020(2) 0.0002(2)
P1 P 0.0129(6) 0.0138(6) 0.0182(7) 0 0.0024(5) 0
P2 P 0.0097(4) 0.0106(4) 0.0113(5) -0.0003(3) 0.0001(3) 0.0007(4)
F1 F 0.0187(11) 0.0218(11) 0.0121(11) -0.0052(9) 0.0054(9) -0.0001(9)
F2 F 0.0217(12) 0.0281(13) 0.0340(14) 0.0085(10) 0.0070(10) -0.0032(11)
F3 F 0.0521(17) 0.0331(15) 0.0359(15) 0.0009(13) 0.0067(13) -0.0101(12)
O1 O 0.0120(13) 0.0337(16) 0.0284(16) -0.0038(12) 0.0022(11) 0.0071(13)
O2 O 0.0248(14) 0.0155(13) 0.0136(13) 0.0019(11) -0.0018(11) -0.0025(10)
O3 O 0.0223(14) 0.0151(12) 0.0105(13) -0.0039(11) -0.0007(10) 0.0048(10)
O4 O 0.0151(13) 0.0128(12) 0.0234(14) 0.0037(10) 0.0010(11) -0.0053(11)
N1 N 0.031(3) 0.028(3) 0.034(3) 0 0.011(2) 0

loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn1 F1 . . 2.130(2) ?
Mn1 F1 . 7_555 2.130(2) ?
Mn1 O3 . . 2.136(2) ?
Mn1 O3 . 7_555 2.136(2) ?
Mn1 O4 . . 2.191(2) ?
Mn1 O4 . 7_555 2.191(2) ?
Mn2 F1 . . 2.099(2) ?
Mn2 F1 . 4_564 2.291(2) ?
Mn2 O1 . . 2.086(2) ?
Mn2 O2 . 1_554 2.085(3) ?
Mn2 O3 . 4_564 2.220(2) ?
Mn2 O4 . 4_564 2.224(2) ?
P1 F3 . . 1.572(2) ?
P1 F3 . 2_654 1.572(2) ?
P1 O1 . . 1.482(3) ?
P1 O1 . 2_654 1.482(3) ?
P2 F2 . . 1.570(3) ?
P2 O2 . . 1.496(2) ?
P2 O3 . . 1.510(2) ?
P2 O4 . 6_545 1.510(3) ?
F3 N1 . 5_555 3.017(3) ?
N1 H1 . . 0.869(3) ?
N1 H1 . 2_555 0.869(3) ?
N1 H2 . . 0.871(3) ?
N1 H2 . 2_555 0.871(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1 Mn1 F1 . . 7_555 180.0(5) ?
F1 Mn1 O3 . . . 80.39(8) ?
F1 Mn1 O3 . . 7_555 99.61(8) ?
F1 Mn1 O4 . . . 80.40(9) ?
F1 Mn1 O4 . . 7_555 99.60(9) ?
F1 Mn1 O3 7_555 . . 99.61(8) ?
F1 Mn1 O3 7_555 . 7_555 80.39(8) ?
F1 Mn1 O4 7_555 . . 99.60(9) ?
F1 Mn1 O4 7_555 . 7_555 80.40(9) ?
O3 Mn1 O3 . . 7_555 180.0(5) ?
O3 Mn1 O4 . . . 78.91(9) ?
O3 Mn1 O4 . . 7_555 101.09(9) ?
O3 Mn1 O4 7_555 . . 101.09(9) ?
O3 Mn1 O4 7_555 . 7_555 78.91(9) ?
O4 Mn1 O4 . . 7_555 180.0(5) ?
F1 Mn2 F1 . . 4_564 169.51(8) ?
F1 Mn2 O1 . . . 90.21(9) ?
F1 Mn2 O2 . . 1_554 97.23(9) ?
F1 Mn2 O3 . . 4_564 94.33(9) ?
F1 Mn2 O4 . . 4_564 101.54(9) ?
F1 Mn2 O1 4_564 . . 90.48(9) ?
F1 Mn2 O2 4_564 . 1_554 93.15(9) ?
F1 Mn2 O3 4_564 . 4_564 75.18(8) ?
F1 Mn2 O4 4_564 . 4_564 76.28(8) ?
O1 Mn2 O2 . . 1_554 94.55(10) ?
O1 Mn2 O3 . . 4_564 93.65(10) ?
O1 Mn2 O4 . . 4_564 165.05(10) ?
O2 Mn2 O3 1_554 . 4_564 165.79(9) ?
O2 Mn2 O4 1_554 . 4_564 93.11(9) ?
O3 Mn2 O4 4_564 . 4_564 76.44(8) ?
F3 P1 F3 . . 2_654 99.97(14) ?
F3 P1 O1 . . . 110.37(14) ?
F3 P1 O1 . . 2_654 109.13(13) ?
F3 P1 O1 2_654 . . 109.13(13) ?
F3 P1 O1 2_654 . 2_654 110.37(14) ?
O1 P1 O1 . . 2_654 116.60(17) ?
F2 P2 O2 . . . 103.72(13) ?
F2 P2 O3 . . . 105.69(14) ?
F2 P2 O4 . . 6_545 105.69(13) ?
O2 P2 O3 . . . 113.82(14) ?
O2 P2 O4 . . 6_545 114.95(15) ?
O3 P2 O4 . . 6_545 111.81(13) ?
Mn1 F1 Mn2 . . . 121.56(8) ?
Mn1 F1 Mn2 . . 4_565 86.22(8) ?
Mn2 F1 Mn2 . . 4_565 127.53(10) ?
P1 F3 N1 . . 5_555 134.23(16) ?
Mn2 O1 P1 . . . 141.62(16) ?
Mn2 O2 P2 1_556 . . 136.84(14) ?
Mn1 O3 Mn2 . . 4_565 87.90(8) ?
Mn1 O3 P2 . . . 137.33(14) ?
Mn2 O3 P2 4_565 . . 134.77(13) ?
Mn1 O4 Mn2 . . 4_565 86.47(8) ?
Mn1 O4 P2 . . 6_555 139.99(14) ?
Mn2 O4 P2 4_565 . 6_555 132.21(14) ?
F3 N1 F3 5_445 . 6_545 153.98(19) ?
F3 N1 H1 5_445 . . 140.3(2) ?
F3 N1 H1 5_445 . 2_555 61.17(13) ?
F3 N1 H2 5_445 . . 53.22(5) ?
F3 N1 H2 5_445 . 2_555 108.4(2) ?
F3 N1 H1 6_545 . . 61.17(13) ?
F3 N1 H1 6_545 . 2_555 140.3(2) ?
F3 N1 H2 6_545 . . 108.4(2) ?
F3 N1 H2 6_545 . 2_555 53.22(5) ?
H1 N1 H1 . . 2_555 100.9(5) ?
H1 N1 H2 . . . 115.846(5) ?
H1 N1 H2 . . 2_555 111.313(5) ?
H1 N1 H2 2_555 . . 111.313(5) ?
H1 N1 H2 2_555 . 2_555 115.846(5) ?
H2 N1 H2 . . 2_555 102.2(5) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H2 O1 . . 7_555 0.871(3) 2.374(3) 3.114(5) 143.0(3) ?
N1 H2 O2 . . 7_556 0.871(3) 2.390(2) 2.966(3) 124.03(14) ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?

####################################################################### 
# 
# 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_(NH4)Co3(PO3F)2(PO2F2)2F2
_database_code_depnum_ccdc_archive 'CCDC 1947741'
loop_
_audit_author_name
_audit_author_address
'minfeng Lu'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2019-08-18 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'Co3 F6 H4 N1 O8 P3'
_chemical_formula_weight         529.7
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2

_cell_length_a                   19.9678(9)
_cell_length_b                   7.4883(3)
_cell_length_c                   7.5679(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.676(3)
_cell_angle_gamma                90
_cell_volume                     1104.01(8)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    354
_cell_measurement_theta_min      4.5715
_cell_measurement_theta_max      32.325
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    3.1871
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1020

_exptl_absorpt_coefficient_mu    5.018
_exptl_crystal_description       transparent
_exptl_crystal_size_max          0.047
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.012
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            pink
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_absorpt_correction_T_min  0.6347
_exptl_absorpt_correction_T_max  0.7457
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       CCD
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            8828
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             1374
_reflns_number_gt                1043
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_gt          0.0685
_refine_ls_R_factor_all          0.0675
_refine_ls_wR_factor_ref         0.0789
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_goodness_of_fit_gt    1.15
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1374
_refine_ls_number_parameters     98
_refine_ls_number_restraints     0
_refine_ls_number_constraints    8
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0025000002F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0432
_refine_ls_shift/su_mean         0.0146
_refine_diff_density_max         2.40
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba -0.3244 2.2819 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Co 0.3494 0.9721 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
F 0.0171 0.0103 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
P 0.1023 0.0942 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25 0.25 0 Uani 0.0107(3) 4 1 d . . .
Co2 Co 0.33979(4) 0.51991(10) 0.19292(10) Uani 0.0119(3) 8 1 d . . .
P1 P 0.5 0.3819(3) 0.25 Uani 0.0120(6) 4 1 d . . .
P2 P 0.17406(7) 0.63773(18) 0.08005(18) Uani 0.0093(4) 8 1 d . . .
F1 F 0.16366(16) 0.1282(4) 0.0565(4) Uani 0.0144(10) 8 1 d . . .
F2 F 0.1148(2) 0.5134(5) 0.1070(6) Uani 0.0292(14) 8 1 d . . .
F3 F 0.4714(3) 0.2496(6) 0.0935(7) Uani 0.0458(18) 8 1 d . . .
O1 O 0.4421(2) 0.4887(6) 0.2885(7) Uani 0.0251(15) 8 1 d . . .
O2 O 0.1460(2) 0.7338(5) -0.0948(6) Uani 0.0188(13) 8 1 d . . .
O3 O 0.3105(2) 0.2612(5) 0.2578(6) Uani 0.0166(13) 8 1 d . . .
O4 O 0.2340(2) 0.5165(5) 0.0724(6) Uani 0.0164(13) 8 1 d . . .
N1 N 0.5 0.1352(10) -0.25 Uani 0.021(2) 4 1 d . . .
H1 H 0.463306 0.198711 -0.282898 Uiso 0.038 8 1 d . . .
H2 H 0.499671 0.066235 -0.34543 Uiso 0.038 8 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 Co 0.0125(6) 0.0105(6) 0.0086(5) -0.0009(4) 0.0015(4) -0.0008(4)
Co2 Co 0.0128(4) 0.0114(4) 0.0114(4) 0.0006(3) 0.0026(3) 0.0007(3)
P1 P 0.0098(10) 0.0130(10) 0.0119(9) 0 -0.0008(8) 0
P2 P 0.0097(7) 0.0087(7) 0.0091(7) -0.0003(5) 0.0012(5) -0.0011(5)
F1 F 0.0175(18) 0.0156(18) 0.0115(16) -0.0043(12) 0.0060(14) 0.0002(12)
F2 F 0.025(2) 0.030(2) 0.034(2) -0.0067(16) 0.0103(18) -0.0005(17)
F3 F 0.056(3) 0.041(3) 0.036(3) 0.005(2) 0.001(2) -0.017(2)
O1 O 0.012(2) 0.030(2) 0.032(3) 0.0003(18) 0.0017(19) -0.010(2)
O2 O 0.027(2) 0.015(2) 0.012(2) -0.0011(17) -0.0002(17) 0.0021(16)
O3 O 0.023(2) 0.012(2) 0.013(2) -0.0060(16) -0.0004(17) 0.0022(15)
O4 O 0.016(2) 0.015(2) 0.018(2) 0.0024(16) 0.0017(17) -0.0070(16)
N1 N 0.016(4) 0.024(4) 0.024(4) 0 0.005(3) 0

loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 F1 . . 2.076(3) ?
Co1 F1 . 7_555 2.076(3) ?
Co1 O3 . . 2.058(4) ?
Co1 O3 . 7_555 2.058(4) ?
Co1 O4 . . 2.112(4) ?
Co1 O4 . 7_555 2.112(4) ?
Co2 F1 . 6_555 2.077(3) ?
Co2 F1 . 7_555 2.178(3) ?
Co2 O1 . . 2.026(4) ?
Co2 O2 . 7_565 2.031(4) ?
Co2 O3 . . 2.113(4) ?
Co2 O4 . . 2.110(4) ?
P1 F3 . . 1.554(5) ?
P1 F3 . 2_655 1.554(5) ?
P1 O1 . . 1.486(5) ?
P1 O1 . 2_655 1.486(5) ?
P2 F2 . . 1.554(5) ?
P2 O2 . . 1.502(4) ?
P2 O3 . 6_555 1.513(4) ?
P2 O4 . . 1.513(5) ?
F2 N1 . 7_555 2.958(5) ?
F3 N1 . . 2.910(6) ?
N1 H1 . . 0.863(4) ?
N1 H1 . 2_654 0.863(4) ?
N1 H2 . . 0.887(4) ?
N1 H2 . 2_654 0.887(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1 Co1 F1 . . 7_555 180.0(5) ?
F1 Co1 O3 . . . 99.41(15) ?
F1 Co1 O3 . . 7_555 80.59(15) ?
F1 Co1 O4 . . . 100.46(16) ?
F1 Co1 O4 . . 7_555 79.54(16) ?
F1 Co1 O3 7_555 . . 80.59(15) ?
F1 Co1 O3 7_555 . 7_555 99.41(15) ?
F1 Co1 O4 7_555 . . 79.54(16) ?
F1 Co1 O4 7_555 . 7_555 100.46(16) ?
O3 Co1 O3 . . 7_555 180.0(5) ?
O3 Co1 O4 . . . 78.85(16) ?
O3 Co1 O4 . . 7_555 101.15(16) ?
O3 Co1 O4 7_555 . . 101.15(16) ?
O3 Co1 O4 7_555 . 7_555 78.85(16) ?
O4 Co1 O4 . . 7_555 180.0(5) ?
F1 Co2 F1 6_555 . 7_555 171.54(14) ?
F1 Co2 O1 6_555 . . 87.24(18) ?
F1 Co2 O2 6_555 . 7_565 90.83(16) ?
F1 Co2 O3 6_555 . . 94.57(15) ?
F1 Co2 O4 6_555 . . 99.72(16) ?
F1 Co2 O1 7_555 . . 95.06(18) ?
F1 Co2 O2 7_555 . 7_565 97.23(16) ?
F1 Co2 O3 7_555 . . 77.09(15) ?
F1 Co2 O4 7_555 . . 77.34(15) ?
O1 Co2 O2 . . 7_565 91.42(19) ?
O1 Co2 O3 . . . 96.91(18) ?
O1 Co2 O4 . . . 171.44(19) ?
O2 Co2 O3 7_565 . . 170.27(16) ?
O2 Co2 O4 7_565 . . 93.43(17) ?
O3 Co2 O4 . . . 77.70(16) ?
F3 P1 F3 . . 2_655 100.8(3) ?
F3 P1 O1 . . . 108.7(3) ?
F3 P1 O1 . . 2_655 111.4(3) ?
F3 P1 O1 2_655 . . 111.4(3) ?
F3 P1 O1 2_655 . 2_655 108.7(3) ?
O1 P1 O1 . . 2_655 114.9(3) ?
F2 P2 O2 . . . 104.8(2) ?
F2 P2 O3 . . 6_555 106.6(3) ?
F2 P2 O4 . . . 106.0(2) ?
O2 P2 O3 . . 6_555 113.1(2) ?
O2 P2 O4 . . . 113.5(3) ?
O3 P2 O4 6_555 . . 112.1(2) ?
Co1 F1 Co2 . . 6_545 123.70(14) ?
Co1 F1 Co2 . . 7_555 85.11(13) ?
Co2 F1 Co2 6_545 . 7_555 126.26(16) ?
P2 F2 N1 . . 7_555 161.2(3) ?
P1 F3 N1 . . . 139.2(3) ?
Co2 O1 P1 . . . 139.4(3) ?
Co2 O2 P2 7_565 . . 134.6(3) ?
Co1 O3 Co2 . . . 87.24(16) ?
Co1 O3 P2 . . 6_545 135.8(3) ?
Co2 O3 P2 . . 6_545 137.0(2) ?
Co1 O4 Co2 . . . 85.95(16) ?
Co1 O4 P2 . . . 138.0(3) ?
Co2 O4 P2 . . . 134.5(2) ?
F2 N1 F2 7_555 . 8_554 135.8(3) ?
F2 N1 F3 7_555 . . 57.61(13) ?
F2 N1 F3 7_555 . 2_654 139.21(13) ?
F2 N1 H1 7_555 . . 68.6(2) ?
F2 N1 H1 7_555 . 2_654 141.14(13) ?
F2 N1 H2 7_555 . . 102.2(4) ?
F2 N1 H2 7_555 . 2_654 49.53(10) ?
F2 N1 F3 8_554 . . 139.21(13) ?
F2 N1 F3 8_554 . 2_654 57.61(13) ?
F2 N1 H1 8_554 . . 141.14(13) ?
F2 N1 H1 8_554 . 2_654 68.6(2) ?
F2 N1 H2 8_554 . . 49.53(10) ?
F2 N1 H2 8_554 . 2_654 102.2(4) ?
F3 N1 F3 . . 2_654 145.8(3) ?
F3 N1 H1 . . . 77.00(19) ?
F3 N1 H1 . . 2_654 84.3(2) ?
F3 N1 H2 . . . 158.6(5) ?
F3 N1 H2 . . 2_654 54.0(3) ?
F3 N1 H1 2_654 . . 84.3(2) ?
F3 N1 H1 2_654 . 2_654 77.00(19) ?
F3 N1 H2 2_654 . . 54.0(3) ?
F3 N1 H2 2_654 . 2_654 158.6(5) ?
H1 N1 H1 . . 2_654 113.2(8) ?
H1 N1 H2 . . . 103.41(3) ?
H1 N1 H2 . . 2_654 114.20(3) ?
H1 N1 H2 2_654 . . 114.20(3) ?
H1 N1 H2 2_654 . 2_654 103.41(3) ?
H2 N1 H2 . . 2_654 108.7(8) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O1 . . 4_564 0.863(4) 2.460(5) 3.082(8) 129.6(4) ?
N1 H1 O2 . . 6_544 0.863(4) 2.192(4) 2.987(5) 153.1(4) ?
N1 H2 F2 . . 8_554 0.887(4) 2.476(4) 2.958(5) 114.66(10) ?
N1 H2 F3 . . 2_654 0.887(4) 2.494(5) 2.910(6) 109.3(4) ?
N1 H2 F3 . . 4_554 0.887(4) 2.452(5) 3.121(8) 132.5(4) ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?

