# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2206696'
_audit_update_record             
;
2022-09-11 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2022-09-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(F6 H8 O24 P8 Sb6), 2(C H6 N3)'
_chemical_formula_sum            'C2 H16 F3 N6 O12 P4 Sb3'
_chemical_formula_weight         862.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.9469(9)
_cell_length_b                   9.2070(9)
_cell_length_c                   15.4379(12)
_cell_angle_alpha                90
_cell_angle_beta                 110.14
_cell_angle_gamma                90
_cell_volume                     2128.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3880
_cell_measurement_theta_min      2.5830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.172
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12926
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.896
_diffrn_reflns_theta_min         2.597
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2397
_reflns_number_total             2753
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2753
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0236
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0242P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0525
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.27350(2) 0.35928(2) 0.75190(2) 0.02175(7) Uani 1 1 d . . . . .
Sb2 Sb 0.500000 0.04235(3) 0.750000 0.02175(8) Uani 1 2 d S T P . .
P1 P 0.21451(5) 0.58641(8) 0.88886(4) 0.01945(14) Uani 1 1 d . . . . .
P2 P 0.38050(5) 0.08662(8) 0.88884(5) 0.01953(14) Uani 1 1 d . . . . .
F1 F 0.500000 -0.1647(2) 0.750000 0.0259(5) Uani 1 2 d S T P . .
F2 F 0.37722(10) 0.46115(17) 0.75046(11) 0.0262(4) Uani 1 1 d . . . . .
O1 O 0.44344(14) -0.0091(2) 0.85824(14) 0.0301(5) Uani 1 1 d . . . . .
O2 O 0.13088(13) 0.4906(2) 0.85712(14) 0.0299(5) Uani 1 1 d . . . . .
O3 O 0.28871(13) 0.5257(2) 0.85801(14) 0.0305(5) Uani 1 1 d . . . . .
O4 O 0.28533(13) 0.0261(2) 0.85668(14) 0.0303(5) Uani 1 1 d . . . . .
O5 O 0.19202(14) 0.7433(2) 0.85766(14) 0.0298(5) Uani 1 1 d . . . . .
O6 O 0.38230(13) 0.2434(2) 0.85809(14) 0.0302(5) Uani 1 1 d . . . . .
N1 N 0.44610(17) 0.4445(3) 0.59668(18) 0.0315(6) Uani 1 1 d . . . . .
H1A H 0.491358 0.397760 0.592798 0.038 Uiso 1 1 calc R . . . .
H1B H 0.399915 0.397950 0.598291 0.038 Uiso 1 1 calc R . . . .
N2 N 0.51866(17) 0.6602(3) 0.59770(18) 0.0314(6) Uani 1 1 d . . . . .
H2A H 0.563975 0.613656 0.593816 0.038 Uiso 1 1 calc R . . . .
H2B H 0.519480 0.753588 0.599971 0.038 Uiso 1 1 calc R . . . .
N3 N 0.37519(17) 0.6601(3) 0.60077(18) 0.0312(6) Uani 1 1 d . . . . .
H3A H 0.327979 0.613105 0.598894 0.037 Uiso 1 1 calc R . . . .
H3B H 0.375728 0.753397 0.603032 0.037 Uiso 1 1 calc R . . . .
C1 C 0.44753(19) 0.5882(3) 0.60017(18) 0.0249(6) Uani 1 1 d . . . . .
H1 H 0.2393(19) 0.589(3) 0.9718(19) 0.020(7) Uiso 1 1 d . . . . .
H2 H 0.409(2) 0.083(3) 0.974(2) 0.024(8) Uiso 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
Sb1 F2 1.9082(15) . ?
Sb1 O3 2.195(2) . ?
Sb1 O4 2.229(2) 4_556 ?
Sb1 O5 2.223(2) 4_546 ?
Sb1 O6 2.208(2) . ?
Sb2 F1 1.906(2) . ?
Sb2 O1 2.206(2) . ?
Sb2 O1 2.206(2) 2_656 ?
Sb2 O2 2.223(2) 4_546 ?
Sb2 O2 2.223(2) 3_545 ?
P1 O2 1.532(2) . ?
P1 O3 1.525(2) . ?
P1 O5 1.526(2) . ?
P2 O1 1.527(2) . ?
P2 O4 1.530(2) . ?
P2 O6 1.523(2) . ?
N1 C1 1.324(4) . ?
N2 C1 1.326(4) . ?
N3 C1 1.333(4) . ?

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 Sb1 O3 77.99(7) . . ?
F2 Sb1 O4 78.14(7) . 4_556 ?
F2 Sb1 O5 77.57(7) . 4_546 ?
F2 Sb1 O6 77.50(7) . . ?
O3 Sb1 O4 89.41(8) . 4_556 ?
O3 Sb1 O5 155.55(8) . 4_546 ?
O3 Sb1 O6 85.79(8) . . ?
O5 Sb1 O4 84.79(8) 4_546 4_556 ?
O6 Sb1 O4 155.64(8) . 4_556 ?
O6 Sb1 O5 89.77(8) . 4_546 ?
F1 Sb2 O1 77.61(6) . 2_656 ?
F1 Sb2 O1 77.61(6) . . ?
F1 Sb2 O2 77.62(5) . 3_545 ?
F1 Sb2 O2 77.62(6) . 4_546 ?
O1 Sb2 O1 155.21(11) . 2_656 ?
O1 Sb2 O2 89.62(8) . 4_546 ?
O1 Sb2 O2 89.62(8) 2_656 3_545 ?
O1 Sb2 O2 85.10(8) 2_656 4_546 ?
O1 Sb2 O2 85.10(8) . 3_545 ?
O2 Sb2 O2 155.24(11) 4_546 3_545 ?
O3 P1 O2 111.88(12) . . ?
O3 P1 O5 111.80(12) . . ?
O5 P1 O2 111.11(12) . . ?
O1 P2 O4 111.94(12) . . ?
O6 P2 O1 111.44(12) . . ?
O6 P2 O4 111.52(12) . . ?
P2 O1 Sb2 126.43(12) . . ?
P1 O2 Sb2 127.26(12) . 3_455 ?
P1 O3 Sb1 126.19(12) . . ?
P2 O4 Sb1 127.49(12) . 4_546 ?
P1 O5 Sb1 127.00(12) . 4_556 ?
P2 O6 Sb1 126.52(12) . . ?
N1 C1 N2 120.1(3) . . ?
N1 C1 N3 119.6(3) . . ?
N2 C1 N3 120.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2206697'
_audit_update_record             
;
2022-09-11 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_audit_creation_date             2021-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F O4 P Sb, H2 O, C H6 N3'
_chemical_formula_sum            'C H8 F N3 O5 P Sb'
_chemical_formula_weight         313.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.6385(2)
_cell_length_b                   6.6035(2)
_cell_length_c                   18.0672(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.113(2)
_cell_angle_gamma                90
_cell_volume                     785.92(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0540
_cell_measurement_theta_min      4.2990
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.725
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             600
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5236
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.107
_diffrn_reflns_theta_min         3.424
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1569
_reflns_number_total             1848
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.835
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         1848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      0.822
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1223
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.74604(5) 0.73984(4) 0.47499(2) 0.01532(17) Uani 1 1 d . . . . .
P1 P 0.7464(2) 0.25211(15) 0.50158(9) 0.0145(3) Uani 1 1 d . . . . .
F1 F 0.7088(5) 0.7571(3) 0.36751(18) 0.0200(7) Uani 1 1 d . . . . .
O1 O 0.5806(5) 0.3125(5) 0.54944(18) 0.0194(7) Uani 1 1 d . . . . .
O2 O 0.6791(5) 0.0691(5) 0.45270(19) 0.0232(7) Uani 1 1 d . . . . .
O3 O 0.9408(6) 0.2055(5) 0.5542(2) 0.0218(7) Uani 1 1 d . . . . .
O4 O 0.7869(5) 0.4277(5) 0.44890(18) 0.0206(7) Uani 1 1 d . . . . .
O5 O 0.8745(7) 0.1567(7) 0.3232(2) 0.0445(11) Uani 1 1 d . . . . .
H5A H 0.861100 0.059760 0.353089 0.067 Uiso 1 1 d G . . . .
H5B H 0.846501 0.262190 0.346870 0.067 Uiso 1 1 d G . . . .
N1 N 0.1585(7) 0.5881(8) 0.1747(2) 0.0370(11) Uani 1 1 d . . . . .
H1A H 0.266304 0.574494 0.153272 0.044 Uiso 1 1 calc R . . . .
H1B H 0.041199 0.589701 0.148522 0.044 Uiso 1 1 calc R . . . .
N2 N 0.0073(6) 0.6249(9) 0.2819(3) 0.0422(13) Uani 1 1 d . . . . .
H2A H 0.017459 0.635071 0.329708 0.051 Uiso 1 1 calc R . . . .
H2B H -0.110272 0.626532 0.255936 0.051 Uiso 1 1 calc R . . . .
C1 C 0.1731(8) 0.6067(8) 0.2484(3) 0.0276(11) Uani 1 1 d . . . . .
N3 N 0.3517(7) 0.6045(8) 0.2892(2) 0.0373(12) Uani 1 1 d . . . . .
H3A H 0.359646 0.614804 0.336888 0.045 Uiso 1 1 calc R . . . .
H3B H 0.460396 0.592775 0.268102 0.045 Uiso 1 1 calc R . . . .


_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
Sb1 F1 1.930(3) . ?
Sb1 O1 2.186(3) 3_666 ?
Sb1 O2 2.246(3) 1_565 ?
Sb1 O3 2.236(4) 3_766 ?
Sb1 O4 2.139(3) . ?
P1 O1 1.534(4) . ?
P1 O2 1.530(3) . ?
P1 O3 1.536(4) . ?
P1 O4 1.545(3) . ?
N1 C1 1.327(6) . ?
N2 C1 1.326(6) . ?
C1 N3 1.316(6) . ?

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 Sb1 O1 78.82(14) . 3_666 ?
F1 Sb1 O2 76.39(11) . 1_565 ?
F1 Sb1 O3 76.13(14) . 3_766 ?
F1 Sb1 O4 80.74(11) . . ?
O1 Sb1 O2 87.00(12) 3_666 1_565 ?
O1 Sb1 O3 154.92(13) 3_666 3_766 ?
O3 Sb1 O2 88.31(12) 3_766 1_565 ?
O4 Sb1 O1 87.29(13) . 3_666 ?
O4 Sb1 O2 157.09(13) . 1_565 ?
O4 Sb1 O3 87.52(12) . 3_766 ?
O1 P1 O3 108.0(2) . . ?
O1 P1 O4 110.11(19) . . ?
O2 P1 O1 110.62(19) . . ?
O2 P1 O3 111.20(19) . . ?
O2 P1 O4 107.3(2) . . ?
O3 P1 O4 109.55(19) . . ?
P1 O1 Sb1 127.44(19) . 3_666 ?
P1 O2 Sb1 128.61(19) . 1_545 ?
P1 O3 Sb1 123.8(2) . 3_766 ?
P1 O4 Sb1 123.44(19) . . ?
N2 C1 N1 120.3(5) . . ?
N3 C1 N1 120.6(5) . . ?
N3 C1 N2 119.1(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
