# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2254366'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H22 Ga N2 Na O12'
_chemical_formula_weight         455.00

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'
Ga Ga 0.2307 1.6083 '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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

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

_cell_length_a                   8.1127(5)
_cell_length_b                   9.2570(6)
_cell_length_c                   12.0281(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.084(5)
_cell_angle_gamma                90
_cell_volume                     903.14(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6130
_cell_measurement_theta_min      2.200
_cell_measurement_theta_max      27.578

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.611
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6130
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         27.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3505
_reflns_number_gt                3362
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.999

_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 (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0266P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0293(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.410(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3505
_refine_ls_number_parameters     241
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0253
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
O9 O 0.3874(3) 0.1293(3) 0.4349(2) 0.0282(6) Uani 1 1 d . . . . .
C9 C 0.1174(6) 0.2811(5) 0.2782(5) 0.0521(13) Uani 1 1 d . . . . .
H9A H 0.0670 0.3122 0.3467 0.063 Uiso 1 1 calc R U . . .
H9B H 0.2358 0.2781 0.2908 0.063 Uiso 1 1 calc R U . . .
O8 O 0.3017(4) 0.5824(3) 0.4396(3) 0.0470(8) Uani 1 1 d . . . . .
C8 C 0.0740(7) 0.1217(6) 0.7130(5) 0.0627(17) Uani 1 1 d . . . . .
H8A H 0.0110 0.0347 0.7213 0.094 Uiso 1 1 calc R U . . .
H8B H 0.1893 0.1000 0.7214 0.094 Uiso 1 1 calc R U . . .
H8C H 0.0529 0.1620 0.6406 0.094 Uiso 1 1 calc R U . . .
O7 O 0.4939(3) 0.4138(3) 0.4468(2) 0.0263(6) Uani 1 1 d . . . . .
C7 C 0.0257(6) 0.2278(5) 0.7996(5) 0.0495(12) Uani 1 1 d . . . . .
H7A H -0.0932 0.2386 0.7983 0.059 Uiso 1 1 calc R U . . .
H7B H 0.0588 0.1917 0.8724 0.059 Uiso 1 1 calc R U . . .
O6 O 0.7185(4) 0.2187(3) 0.1791(3) 0.0332(8) Uani 1 1 d . . . . .
C6 C 0.8552(5) 0.4301(5) 0.5333(4) 0.0316(10) Uani 1 1 d . . . . .
H6 H 0.8186 0.4676 0.4655 0.038 Uiso 1 1 calc R U . . .
O5 O 0.7025(4) 0.2079(3) 0.3618(3) 0.0276(7) Uani 1 1 d . . . . .
C5 C 0.3125(5) 0.0197(4) 0.4720(3) 0.0288(9) Uani 1 1 d . . . . .
H5 H 0.3533 -0.0216 0.5374 0.035 Uiso 1 1 calc R U . . .
O4 O 0.8380(4) -0.1446(3) 0.5647(3) 0.0427(8) Uani 1 1 d . . . . .
C4 C 0.3534(5) 0.4671(5) 0.4736(4) 0.0300(10) Uani 1 1 d . . . . .
H4 H 0.2880 0.4144 0.5216 0.036 Uiso 1 1 calc R U . . .
O3 O 0.6671(3) 0.0412(3) 0.5583(2) 0.0276(6) Uani 1 1 d . . . . .
C3 C 0.6443(7) 0.2329(5) 0.2657(5) 0.0261(12) Uani 1 1 d . . . . .
H3 H 0.5357 0.2649 0.2605 0.031 Uiso 1 1 calc R U . . .
O2 O 0.4397(4) 0.2873(4) 0.8213(3) 0.0362(8) Uani 1 1 d . . . . .
N2 N 0.0580(5) 0.1358(4) 0.2494(3) 0.0375(9) Uani 1 1 d . . . . .
H2A H 0.0853 0.0746 0.3038 0.056 Uiso 1 1 calc R U . . .
H2B H 0.1038 0.1071 0.1865 0.056 Uiso 1 1 calc R U . . .
H2C H -0.0512 0.1375 0.2405 0.056 Uiso 1 1 calc R U . . .
C2 C 0.7933(5) -0.0289(5) 0.5272(3) 0.0329(10) Uani 1 1 d . . . . .
H2 H 0.8560 0.0117 0.4713 0.039 Uiso 1 1 calc R U . . .
O1 O 0.4603(4) 0.2507(3) 0.6404(3) 0.0284(8) Uani 1 1 d . . . . .
N1 N 0.1029(5) 0.3693(4) 0.7812(3) 0.0371(9) Uani 1 1 d . . . . .
H1A H 0.0706 0.4309 0.8333 0.056 Uiso 1 1 calc R U . . .
H1B H 0.0726 0.4026 0.7145 0.056 Uiso 1 1 calc R U . . .
H1C H 0.2120 0.3601 0.7848 0.056 Uiso 1 1 calc R U . . .
C1 C 0.5188(8) 0.2525(5) 0.7394(5) 0.0283(12) Uani 1 1 d . . . . .
H1 H 0.6284 0.2257 0.7505 0.034 Uiso 1 1 calc R U . . .
Ga1F Ga 0.58315(5) 0.22696(4) 0.50224(4) 0.02073(11) Uani 1 1 d . . . . .
O12 O 0.9744(3) 0.4912(3) 0.5785(2) 0.0374(7) Uani 1 1 d . . . . .
O11 O 0.7787(3) 0.3226(3) 0.5696(2) 0.0282(6) Uani 1 1 d . . . . .
O10 O 0.1896(3) -0.0363(3) 0.4281(2) 0.0354(7) Uani 1 1 d . . . . .
C10 C 0.0787(8) 0.3857(7) 0.1900(7) 0.080(2) Uani 1 1 d . . . . .
H10A H 0.1447 0.4708 0.2007 0.120 Uiso 1 1 calc R U . . .
H10B H -0.0359 0.4111 0.1926 0.120 Uiso 1 1 calc R U . . .
H10C H 0.1018 0.3438 0.1190 0.120 Uiso 1 1 calc R U . . .
Na1F Na 0.0793(4) 0.72803(13) 0.5021(3) 0.0265(3) 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
O9 C5 1.268(5) . ?
O9 Ga1F 1.987(3) . ?
C9 C10 1.466(8) . ?
C9 N2 1.468(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O8 C4 1.215(5) . ?
O8 Na1F 2.385(4) . ?
C8 C7 1.490(7) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O7 C4 1.289(5) . ?
O7 Ga1F 1.985(2) . ?
C7 N1 1.470(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O6 C3 1.220(7) . ?
O6 Na1F 2.441(5) 2_564 ?
C6 O12 1.238(5) . ?
C6 O11 1.256(5) . ?
C6 H6 0.9300 . ?
O5 C3 1.261(7) . ?
O5 Ga1F 1.971(3) . ?
C5 O10 1.234(5) . ?
C5 H5 0.9300 . ?
O4 C2 1.215(5) . ?
O4 Na1F 2.418(4) 1_645 ?
C4 H4 0.9300 . ?
O3 C2 1.274(5) . ?
O3 Ga1F 1.964(2) . ?
C3 H3 0.9300 . ?
O2 C1 1.228(7) . ?
O2 Na1F 2.437(5) 2_565 ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 H2C 0.8900 . ?
C2 H2 0.9300 . ?
O1 C1 1.275(7) . ?
O1 Ga1F 1.966(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 H1 0.9300 . ?
Ga1F O11 1.977(2) . ?
O12 Na1F 2.531(3) 1_655 ?
O10 Na1F 2.526(3) 1_545 ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
Na1F O4 2.418(4) 1_465 ?
Na1F O2 2.437(5) 2_464 ?
Na1F O6 2.441(5) 2_465 ?
Na1F O10 2.526(3) 1_565 ?
Na1F O12 2.531(3) 1_455 ?

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
C5 O9 Ga1F 127.2(3) . . ?
C10 C9 N2 111.7(5) . . ?
C10 C9 H9A 109.3 . . ?
N2 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N2 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C4 O8 Na1F 130.5(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 O7 Ga1F 124.6(3) . . ?
N1 C7 C8 111.3(4) . . ?
N1 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C3 O6 Na1F 119.7(3) . 2_564 ?
O12 C6 O11 126.6(4) . . ?
O12 C6 H6 116.7 . . ?
O11 C6 H6 116.7 . . ?
C3 O5 Ga1F 126.0(4) . . ?
O10 C5 O9 125.0(4) . . ?
O10 C5 H5 117.5 . . ?
O9 C5 H5 117.5 . . ?
C2 O4 Na1F 123.5(3) . 1_645 ?
O8 C4 O7 123.6(4) . . ?
O8 C4 H4 118.2 . . ?
O7 C4 H4 118.2 . . ?
C2 O3 Ga1F 128.3(3) . . ?
O6 C3 O5 125.5(5) . . ?
O6 C3 H3 117.3 . . ?
O5 C3 H3 117.3 . . ?
C1 O2 Na1F 117.3(4) . 2_565 ?
C9 N2 H2A 109.5 . . ?
C9 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
C9 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
O4 C2 O3 125.1(4) . . ?
O4 C2 H2 117.4 . . ?
O3 C2 H2 117.4 . . ?
C1 O1 Ga1F 127.3(4) . . ?
C7 N1 H1A 109.5 . . ?
C7 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C7 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
O2 C1 O1 124.2(6) . . ?
O2 C1 H1 117.9 . . ?
O1 C1 H1 117.9 . . ?
O3 Ga1F O1 89.18(12) . . ?
O3 Ga1F O5 92.49(12) . . ?
O1 Ga1F O5 178.28(16) . . ?
O3 Ga1F O11 88.89(11) . . ?
O1 Ga1F O11 91.12(13) . . ?
O5 Ga1F O11 89.30(13) . . ?
O3 Ga1F O7 178.87(12) . . ?
O1 Ga1F O7 89.94(12) . . ?
O5 Ga1F O7 88.38(11) . . ?
O11 Ga1F O7 91.85(11) . . ?
O3 Ga1F O9 90.64(11) . . ?
O1 Ga1F O9 88.93(13) . . ?
O5 Ga1F O9 90.66(13) . . ?
O11 Ga1F O9 179.53(12) . . ?
O7 Ga1F O9 88.63(11) . . ?
C6 O12 Na1F 120.1(3) . 1_655 ?
C6 O11 Ga1F 127.6(3) . . ?
C5 O10 Na1F 120.0(3) . 1_545 ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O8 Na1F O4 174.61(15) . 1_465 ?
O8 Na1F O2 91.58(15) . 2_464 ?
O4 Na1F O2 86.61(15) 1_465 2_464 ?
O8 Na1F O6 92.79(16) . 2_465 ?
O4 Na1F O6 89.65(15) 1_465 2_465 ?
O2 Na1F O6 171.68(14) 2_464 2_465 ?
O8 Na1F O10 95.85(15) . 1_565 ?
O4 Na1F O10 89.02(10) 1_465 1_565 ?
O2 Na1F O10 84.11(13) 2_464 1_565 ?
O6 Na1F O10 88.40(12) 2_465 1_565 ?
O8 Na1F O12 83.48(11) . 1_455 ?
O4 Na1F O12 91.69(14) 1_465 1_455 ?
O2 Na1F O12 96.89(13) 2_464 1_455 ?
O6 Na1F O12 90.64(14) 2_465 1_455 ?
O10 Na1F O12 178.80(19) 1_565 1_455 ?

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
Ga1F O9 C5 O10 178.9(3) . . . . ?
Na1F O8 C4 O7 -165.7(3) . . . . ?
Ga1F O7 C4 O8 179.2(3) . . . . ?
Na1F O6 C3 O5 179.5(3) 2_564 . . . ?
Ga1F O5 C3 O6 -178.8(3) . . . . ?
Na1F O4 C2 O3 -179.8(3) 1_645 . . . ?
Ga1F O3 C2 O4 -179.2(3) . . . . ?
Na1F O2 C1 O1 177.7(4) 2_565 . . . ?
Ga1F O1 C1 O2 169.6(4) . . . . ?
O11 C6 O12 Na1F -170.9(3) . . . 1_655 ?
O12 C6 O11 Ga1F 177.5(3) . . . . ?
O9 C5 O10 Na1F 172.5(3) . . . 1_545 ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.049


####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 2254367'
loop_
_audit_author_name
_audit_author_address
'Blazej Dziuk'
;Wroclaw University of Science and Technology
Poland
;
_audit_update_record             
;
2023-04-06 deposited with the CCDC.	2024-02-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H22 Ga N2 Na O12'
_chemical_formula_weight         455.00

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'
Ga Ga 0.2307 1.6083 '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'
Na Na 0.0362 0.0249 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

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

_cell_length_a                   8.1080(6)
_cell_length_b                   9.3326(7)
_cell_length_c                   12.0697(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.940(7)
_cell_angle_gamma                90
_cell_volume                     913.18(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    391(1)
_cell_measurement_reflns_used    4249
_cell_measurement_theta_min      2.182
_cell_measurement_theta_max      25.999

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    1.593
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_process_details   
;
SCALE3 ABSPACK (Rigaku Oxford Diffraction, 2015).
;
_exptl_absorpt_special_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      391(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'KM4 with Eos CCD'
_diffrn_measurement_method       ω--scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4249
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.182
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_gt                2678
_reflns_number_total             3579
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 (Agilent Technologies, 2014)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+0.2730P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0181(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2831
_refine_ls_number_parameters     297
_refine_ls_number_restraints     190
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT090_11                  
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       6.04 Note  
RESPONSE: Data completeness= 1.00. This aletr is generating by Parameter Ratio 
for a structure containing heavy atoms with ZMAX greater than 17
;
_vrf_PLAT196_11                  
;
PROBLEM: No TEMP record and _measurement_temperature .NE.        293 Degree
RESPONSE: Measurement temperature determined as 391K
;
# end Validation Reply Form

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
Ga1F Ga 0.5174(3) 0.73871(7) 0.5019(2) 0.03042(19) Uani 1 1 d . . . . .
Na1F Na 1.0166(14) 0.2387(2) 0.5015(9) 0.0373(4) Uani 1 1 d . . . . .
O1 O 0.3956(12) 0.7621(6) 0.6402(8) 0.0419(19) Uani 1 1 d . U . . .
O2 O 0.3782(11) 0.7859(9) 0.8217(7) 0.0530(17) Uani 1 1 d . . . . .
O3 O 0.4291(6) 0.9232(5) 0.4465(4) 0.0355(10) Uani 1 1 d . . . . .
O4 O 0.2426(8) 1.0962(7) 0.4422(6) 0.0678(17) Uani 1 1 d . U . . .
O5 O 0.6351(10) 0.7182(7) 0.3614(7) 0.0367(15) Uani 1 1 d . . . . .
O6 O 0.6524(10) 0.7169(8) 0.1800(6) 0.0452(15) Uani 1 1 d . . . . .
O7 O 0.6026(6) 0.5530(5) 0.5569(4) 0.0407(11) Uani 1 1 d . . . . .
O8 O 0.7738(8) 0.3703(7) 0.5607(6) 0.0646(16) Uani 1 1 d . U . . .
O9 O 0.3217(6) 0.6417(5) 0.4357(4) 0.0397(11) Uani 1 1 d . . . . .
O10 O 0.1263(7) 0.4747(6) 0.4265(5) 0.0491(13) Uani 1 1 d . . . . .
O11 O 0.7143(6) 0.8337(5) 0.5677(4) 0.0413(11) Uani 1 1 d . . . . .
O12 O 0.9062(7) 1.0025(6) 0.5781(5) 0.0552(15) Uani 1 1 d . . . . .
C1 C 0.4554(19) 0.7567(8) 0.7370(13) 0.038(3) Uani 1 1 d . U . . .
H1 H 0.5650 0.7289 0.7455 0.045 Uiso 1 1 calc R U . . .
C2 C 0.2935(12) 0.9833(10) 0.4760(9) 0.050(2) Uani 1 1 d . U . . .
H2 H 0.2299 0.9352 0.5275 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5773(19) 0.7366(8) 0.2641(13) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.4686 0.7678 0.2571 0.041 Uiso 1 1 calc R U . . .
C4 C 0.7309(11) 0.4879(10) 0.5274(7) 0.046(2) Uani 1 1 d . U . . .
H4 H 0.7979 0.5331 0.4763 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2462(12) 0.5315(10) 0.4705(8) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.2861 0.4903 0.5358 0.055 Uiso 1 1 calc R U . . .
C6 C 0.7867(11) 0.9447(10) 0.5335(8) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.7456 0.9863 0.4687 0.052 Uiso 1 1 calc R U . . .
N1A N 0.042(8) 0.875(5) 0.773(4) 0.048(5) Uani 0.6 1 d . U P A 1
H1AA H 0.0305 0.9300 0.7131 0.058 Uiso 0.6 1 calc R U P A 1
H1AB H 0.1488 0.8660 0.7902 0.058 Uiso 0.6 1 calc R U P A 1
H1AC H -0.0106 0.9138 0.8292 0.058 Uiso 0.6 1 calc R U P A 1
C7A C -0.029(5) 0.728(3) 0.749(3) 0.068(5) Uani 0.4 1 d . U P A 1
H7AA H -0.1344 0.7307 0.7856 0.081 Uiso 0.4 1 calc R U P A 1
H7AB H -0.0564 0.7332 0.6700 0.081 Uiso 0.4 1 calc R U P A 1
C8A C 0.014(5) 0.610(4) 0.761(3) 0.081(7) Uani 0.4 1 d . U P A 1
H8AA H -0.0698 0.5465 0.7334 0.122 Uiso 0.4 1 calc R U P A 1
H8AB H 0.1139 0.5951 0.7203 0.122 Uiso 0.4 1 calc R U P A 1
H8AC H 0.0346 0.5925 0.8379 0.122 Uiso 0.4 1 calc R U P A 1
N2A N -0.006(4) 0.634(3) 0.2568(14) 0.041(4) Uani 0.6 1 d . U P B 1
H2AA H 0.0365 0.6103 0.1918 0.049 Uiso 0.6 1 calc R U P B 1
H2AB H -0.1155 0.6302 0.2521 0.049 Uiso 0.6 1 calc R U P B 1
H2AC H 0.0300 0.5731 0.3085 0.049 Uiso 0.6 1 calc R U P B 1
C9A C 0.046(2) 0.7812(19) 0.2867(14) 0.054(3) Uani 0.6 1 d . U P B 1
H9AA H 0.1623 0.7823 0.3072 0.064 Uiso 0.6 1 calc R U P B 1
H9AB H -0.0164 0.8153 0.3493 0.064 Uiso 0.6 1 calc R U P B 1
C10A C 0.014(2) 0.879(2) 0.1840(16) 0.076(4) Uani 0.6 1 d . U P B 1
H10A H 0.0792 0.9648 0.1911 0.114 Uiso 0.6 1 calc R U P B 1
H10B H -0.1006 0.9043 0.1798 0.114 Uiso 0.6 1 calc R U P B 1
H10C H 0.0441 0.8291 0.1179 0.114 Uiso 0.6 1 calc R U P B 1
N1B N 0.033(12) 0.864(8) 0.781(6) 0.047(6) Uani 0.4 1 d . U P C 2
H1BA H -0.0144 0.8977 0.7189 0.056 Uiso 0.4 1 calc R U P C 2
H1BB H 0.1411 0.8569 0.7716 0.056 Uiso 0.4 1 calc R U P C 2
H1BC H 0.0128 0.9239 0.8365 0.056 Uiso 0.4 1 calc R U P C 2
C7B C -0.035(3) 0.723(2) 0.806(2) 0.059(4) Uani 0.6 1 d . U P C 2
H7BA H -0.1541 0.7270 0.8144 0.071 Uiso 0.6 1 calc R U P C 2
H7BB H 0.0144 0.6830 0.8728 0.071 Uiso 0.6 1 calc R U P C 2
C8B C 0.014(2) 0.629(2) 0.6965(16) 0.066(4) Uani 0.6 1 d . U P C 2
H8BA H -0.0205 0.5318 0.7059 0.099 Uiso 0.6 1 calc R U P C 2
H8BB H 0.1315 0.6323 0.6874 0.099 Uiso 0.6 1 calc R U P C 2
H8BC H -0.0396 0.6691 0.6321 0.099 Uiso 0.6 1 calc R U P C 2
N2B N -0.007(6) 0.641(5) 0.223(3) 0.050(6) Uani 0.4 1 d . U P D 2
H2BA H 0.0379 0.5793 0.1758 0.074 Uiso 0.4 1 calc R U P D 2
H2BB H 0.0099 0.6098 0.2920 0.074 Uiso 0.4 1 calc R U P D 2
H2BC H -0.1144 0.6480 0.2090 0.074 Uiso 0.4 1 calc R U P D 2
C9B C 0.066(4) 0.774(3) 0.211(3) 0.056(4) Uani 0.4 1 d . U P D 2
H9BA H 0.1841 0.7635 0.2241 0.068 Uiso 0.4 1 calc R U P D 2
H9BB H 0.0504 0.8046 0.1347 0.068 Uiso 0.4 1 calc R U P D 2
C10B C 0.009(5) 0.881(3) 0.280(3) 0.077(6) Uani 0.4 1 d . U P D 2
H10D H -0.1048 0.8998 0.2621 0.116 Uiso 0.4 1 calc R U P D 2
H10E H 0.0726 0.9664 0.2688 0.116 Uiso 0.4 1 calc R U P D 2
H10F H 0.0196 0.8506 0.3554 0.116 Uiso 0.4 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1F O1 1.965(10) . ?
Ga1F O5 1.969(9) . ?
Ga1F O7 1.977(5) . ?
Ga1F O3 1.977(5) . ?
Ga1F O11 1.980(6) . ?
Ga1F O9 1.984(5) . ?
Na1F O4 2.384(11) 1_645 ?
Na1F O8 2.437(11) . ?
Na1F O2 2.438(15) 2_564 ?
Na1F O6 2.438(15) 2_565 ?
Na1F O10 2.547(8) 1_655 ?
Na1F O12 2.558(8) 1_545 ?
O1 C1 1.260(18) . ?
O2 C1 1.238(19) . ?
O2 Na1F 2.438(15) 2_465 ?
O3 C2 1.289(11) . ?
O4 C2 1.200(11) . ?
O4 Na1F 2.384(11) 1_465 ?
O5 C3 1.270(18) . ?
O6 C3 1.207(19) . ?
O6 Na1F 2.438(15) 2_464 ?
O7 C4 1.261(10) . ?
O8 C4 1.217(11) . ?
O9 C5 1.271(11) . ?
O10 C5 1.222(11) . ?
O10 Na1F 2.547(8) 1_455 ?
O11 C6 1.263(10) . ?
O12 C6 1.226(10) . ?
O12 Na1F 2.558(8) 1_565 ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
N1A C7A 1.51(6) . ?
N1A H1AA 0.8900 . ?
N1A H1AB 0.8900 . ?
N1A H1AC 0.8900 . ?
C7A C8A 1.16(5) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
N2A C9A 1.48(3) . ?
N2A H2AA 0.8900 . ?
N2A H2AB 0.8900 . ?
N2A H2AC 0.8900 . ?
C9A C10A 1.56(2) . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
N1B C7B 1.47(7) . ?
N1B H1BA 0.8900 . ?
N1B H1BB 0.8900 . ?
N1B H1BC 0.8900 . ?
C7B C8B 1.64(3) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
N2B C9B 1.38(5) . ?
N2B H2BA 0.8900 . ?
N2B H2BB 0.8900 . ?
N2B H2BC 0.8900 . ?
C9B C10B 1.38(4) . ?
C9B H9BA 0.9700 . ?
C9B H9BB 0.9700 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ga1F O5 178.5(5) . . ?
O1 Ga1F O7 89.4(3) . . ?
O5 Ga1F O7 91.9(3) . . ?
O1 Ga1F O3 90.3(3) . . ?
O5 Ga1F O3 88.4(3) . . ?
O7 Ga1F O3 179.2(3) . . ?
O1 Ga1F O11 91.3(3) . . ?
O5 Ga1F O11 89.4(3) . . ?
O7 Ga1F O11 89.0(3) . . ?
O3 Ga1F O11 91.8(2) . . ?
O1 Ga1F O9 89.0(3) . . ?
O5 Ga1F O9 90.3(3) . . ?
O7 Ga1F O9 90.4(2) . . ?
O3 Ga1F O9 88.8(2) . . ?
O11 Ga1F O9 179.4(3) . . ?
O4 Na1F O8 176.2(5) 1_645 . ?
O4 Na1F O2 91.4(4) 1_645 2_564 ?
O8 Na1F O2 86.9(5) . 2_564 ?
O4 Na1F O6 91.2(5) 1_645 2_565 ?
O8 Na1F O6 90.6(4) . 2_565 ?
O2 Na1F O6 175.6(4) 2_564 2_565 ?
O4 Na1F O10 95.8(4) 1_645 1_655 ?
O8 Na1F O10 87.5(2) . 1_655 ?
O2 Na1F O10 85.6(4) 2_564 1_655 ?
O6 Na1F O10 90.7(3) 2_565 1_655 ?
O4 Na1F O12 84.4(2) 1_645 1_545 ?
O8 Na1F O12 92.3(4) . 1_545 ?
O2 Na1F O12 94.7(4) 2_564 1_545 ?
O6 Na1F O12 89.0(4) 2_565 1_545 ?
O10 Na1F O12 179.6(5) 1_655 1_545 ?
C1 O1 Ga1F 126.3(10) . . ?
C1 O2 Na1F 118.9(9) . 2_465 ?
C2 O3 Ga1F 126.2(5) . . ?
C2 O4 Na1F 130.5(7) . 1_465 ?
C3 O5 Ga1F 127.4(9) . . ?
C3 O6 Na1F 119.4(9) . 2_464 ?
C4 O7 Ga1F 127.8(6) . . ?
C4 O8 Na1F 125.8(6) . . ?
C5 O9 Ga1F 128.5(6) . . ?
C5 O10 Na1F 120.0(6) . 1_455 ?
C6 O11 Ga1F 127.7(5) . . ?
C6 O12 Na1F 119.9(6) . 1_565 ?
O2 C1 O1 124.4(14) . . ?
O2 C1 H1 117.8 . . ?
O1 C1 H1 117.8 . . ?
O4 C2 O3 125.3(9) . . ?
O4 C2 H2 117.3 . . ?
O3 C2 H2 117.3 . . ?
O6 C3 O5 125.0(13) . . ?
O6 C3 H3 117.5 . . ?
O5 C3 H3 117.5 . . ?
O8 C4 O7 125.0(8) . . ?
O8 C4 H4 117.5 . . ?
O7 C4 H4 117.5 . . ?
O10 C5 O9 126.3(9) . . ?
O10 C5 H5 116.9 . . ?
O9 C5 H5 116.9 . . ?
O12 C6 O11 125.8(8) . . ?
O12 C6 H6 117.1 . . ?
O11 C6 H6 117.1 . . ?
C7A N1A H1AA 109.5 . . ?
C7A N1A H1AB 109.5 . . ?
H1AA N1A H1AB 109.5 . . ?
C7A N1A H1AC 109.5 . . ?
H1AA N1A H1AC 109.5 . . ?
H1AB N1A H1AC 109.5 . . ?
C8A C7A N1A 136(4) . . ?
C8A C7A H7AA 103.2 . . ?
N1A C7A H7AA 103.2 . . ?
C8A C7A H7AB 103.2 . . ?
N1A C7A H7AB 103.2 . . ?
H7AA C7A H7AB 105.2 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C9A N2A H2AA 109.5 . . ?
C9A N2A H2AB 109.5 . . ?
H2AA N2A H2AB 109.5 . . ?
C9A N2A H2AC 109.5 . . ?
H2AA N2A H2AC 109.5 . . ?
H2AB N2A H2AC 109.5 . . ?
N2A C9A C10A 107.9(15) . . ?
N2A C9A H9AA 110.1 . . ?
C10A C9A H9AA 110.1 . . ?
N2A C9A H9AB 110.1 . . ?
C10A C9A H9AB 110.1 . . ?
H9AA C9A H9AB 108.4 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C7B N1B H1BA 109.5 . . ?
C7B N1B H1BB 109.5 . . ?
H1BA N1B H1BB 109.5 . . ?
C7B N1B H1BC 109.5 . . ?
H1BA N1B H1BC 109.5 . . ?
H1BB N1B H1BC 109.5 . . ?
N1B C7B C8B 102(3) . . ?
N1B C7B H7BA 111.3 . . ?
C8B C7B H7BA 111.3 . . ?
N1B C7B H7BB 111.3 . . ?
C8B C7B H7BB 111.3 . . ?
H7BA C7B H7BB 109.2 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C9B N2B H2BA 109.5 . . ?
C9B N2B H2BB 109.5 . . ?
H2BA N2B H2BB 109.5 . . ?
C9B N2B H2BC 109.5 . . ?
H2BA N2B H2BC 109.5 . . ?
H2BB N2B H2BC 109.5 . . ?
C10B C9B N2B 116(3) . . ?
C10B C9B H9BA 108.3 . . ?
N2B C9B H9BA 108.3 . . ?
C10B C9B H9BB 108.3 . . ?
N2B C9B H9BB 108.3 . . ?
H9BA C9B H9BB 107.4 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1F O2 C1 O1 178.2(7) 2_465 . . . ?
Ga1F O1 C1 O2 172.5(8) . . . . ?
Na1F O4 C2 O3 -171.2(7) 1_465 . . . ?
Ga1F O3 C2 O4 179.2(7) . . . . ?
Na1F O6 C3 O5 -179.5(7) 2_464 . . . ?
Ga1F O5 C3 O6 -176.7(8) . . . . ?
Na1F O8 C4 O7 178.2(7) . . . . ?
Ga1F O7 C4 O8 -176.6(7) . . . . ?
Na1F O10 C5 O9 173.3(7) 1_455 . . . ?
Ga1F O9 C5 O10 -179.5(6) . . . . ?
Na1F O12 C6 O11 -174.9(8) 1_565 . . . ?
Ga1F O11 C6 O12 178.1(7) . . . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.060



