# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_Fe-HAF-2
_database_code_depnum_ccdc_archive 'CCDC 2107471'
loop_
_audit_author_name
_audit_author_address
'Laura Samperisi'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-09-03 deposited with the CCDC.	2022-01-05 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            'C33 Fe N6 O12'
_chemical_formula_weight         728.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

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

_cell_length_a                   18.200(3)
_cell_length_b                   18.200(3)
_cell_length_c                   16.170(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4638.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    8841
_cell_measurement_theta_min      0.046
_cell_measurement_theta_max      0.936

_exptl_crystal_description       needle-like
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.043
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      98(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electrons
_diffrn_source                   ?
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6 '
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8841
_diffrn_reflns_av_unetI/netI     0.1789
_diffrn_reflns_av_R_equivalents  0.2565
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         0.046
_diffrn_reflns_theta_max         0.936
_diffrn_reflns_theta_full        0.736
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.936
_reflns_number_total             1634
_reflns_number_gt                612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1634
_refine_ls_number_parameters     111
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.3285
_refine_ls_R_factor_gt           0.2092
_refine_ls_wR_factor_ref         0.5176
_refine_ls_wR_factor_gt          0.4527
_refine_ls_goodness_of_fit_ref   1.324
_refine_ls_restrained_S_all      1.713
_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
Fe Fe 0.6667 0.3333 0.3701(4) 0.101(5) Uani 1 3 d S T P . .
C7 C 0.6011(12) 0.5915(11) 0.5711(6) 0.105(4) Uani 1 1 d D . . . .
C2 C 0.6315(12) 0.5382(11) 0.4440(6) 0.105(4) Uani 1 1 d D . . . .
C8 C 0.6288(12) 0.5421(11) 0.5298(6) 0.105(4) Uani 1 1 d D . . . .
C9 C 0.5984(14) 0.5934(14) 0.6594(6) 0.136(6) Uani 1 1 d D . . . .
C1 C 0.6557(11) 0.4766(12) 0.4066(7) 0.089(6) Uani 1 1 d . . . . .
C3 C 0.6066(12) 0.5841(11) 0.3951(6) 0.105(4) Uani 1 1 d D . . . .
O2 O 0.6394(11) 0.4107(12) 0.4435(6) 0.096(6) Uani 1 1 d . . . . .
C4 C 0.5782(12) 0.6344(11) 0.4339(6) 0.105(4) Uani 1 1 d D . . . .
C5 C 0.5457(14) 0.6796(12) 0.3794(7) 0.105(4) Uani 1 1 d . . . . .
C6 C 0.5746(12) 0.6382(11) 0.5204(5) 0.105(4) Uani 1 1 d D . . . .
N1 N 0.6920(14) 0.4959(15) 0.3313(9) 0.128(8) Uani 1 1 d . . . . .
O1 O 0.7105(14) 0.4381(14) 0.2991(7) 0.139(8) Uani 1 1 d . . . . .
N2 N 0.4825(18) 0.6873(15) 0.4079(9) 0.150(10) Uani 1 1 d . . . . .
C10 C 0.5575(14) 0.6352(14) 0.7032(6) 0.136(6) Uani 1 1 d D . . . .
C11 C 0.6350(15) 0.5552(15) 0.7129(6) 0.136(6) Uani 1 1 d D . . . .
O3 O 0.5782(15) 0.7042(16) 0.3102(7) 0.172(10) Uani 1 1 d . . . . .
O4 O 0.4431(19) 0.725(2) 0.3659(8) 0.213(13) 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
Fe O1 2.017(18) 3_665 ?
Fe O1 2.017(18) 2_655 ?
Fe O1 2.017(18) . ?
Fe O2 2.082(14) 3_665 ?
Fe O2 2.082(14) . ?
Fe O2 2.082(14) 2_655 ?
C7 C8 1.401(14) . ?
C7 C6 1.427(14) . ?
C7 C9 1.430(16) . ?
C2 C3 1.379(14) . ?
C2 C8 1.391(12) . ?
C2 C1 1.52(2) . ?
C9 C11 1.462(13) . ?
C9 C10 1.483(14) . ?
C1 O2 1.24(2) . ?
C1 N1 1.35(2) . ?
C3 C4 1.405(14) . ?
C4 C6 1.405(12) . ?
C4 C5 1.51(2) . ?
C5 O3 1.24(2) . ?
C5 N2 1.31(3) . ?
N1 O1 1.36(3) . ?
N2 O4 1.39(3) . ?
C10 C11 1.357(11) 4_556 ?
C11 C10 1.357(11) 4_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe O1 90.8(7) 3_665 2_655 ?
O1 Fe O1 90.8(7) 3_665 . ?
O1 Fe O1 90.8(7) 2_655 . ?
O1 Fe O2 78.5(8) 3_665 3_665 ?
O1 Fe O2 162.9(9) 2_655 3_665 ?
O1 Fe O2 102.5(7) . 3_665 ?
O1 Fe O2 162.9(9) 3_665 . ?
O1 Fe O2 102.5(7) 2_655 . ?
O1 Fe O2 78.5(8) . . ?
O2 Fe O2 90.7(6) 3_665 . ?
O1 Fe O2 102.5(7) 3_665 2_655 ?
O1 Fe O2 78.5(8) 2_655 2_655 ?
O1 Fe O2 162.9(9) . 2_655 ?
O2 Fe O2 90.7(6) 3_665 2_655 ?
O2 Fe O2 90.7(6) . 2_655 ?
C8 C7 C6 116.4(9) . . ?
C8 C7 C9 121.3(11) . . ?
C6 C7 C9 122.3(12) . . ?
C3 C2 C8 120.7(13) . . ?
C3 C2 C1 121.5(10) . . ?
C8 C2 C1 117.6(12) . . ?
C2 C8 C7 122.8(12) . . ?
C7 C9 C11 123.4(11) . . ?
C7 C9 C10 121.4(11) . . ?
C11 C9 C10 115.2(9) . . ?
O2 C1 N1 122.6(17) . . ?
O2 C1 C2 120.5(12) . . ?
N1 C1 C2 116.9(16) . . ?
C2 C3 C4 118.5(10) . . ?
C1 O2 Fe 111.0(10) . . ?
C6 C4 C3 121.2(11) . . ?
C6 C4 C5 120.9(14) . . ?
C3 C4 C5 117.8(10) . . ?
O3 C5 N2 124.4(19) . . ?
O3 C5 C4 118(2) . . ?
N2 C5 C4 117.1(14) . . ?
C4 C6 C7 120.4(12) . . ?
C1 N1 O1 115.1(18) . . ?
N1 O1 Fe 112.3(12) . . ?
C5 N2 O4 125.2(18) . . ?
C11 C10 C9 120.0(12) 4_556 . ?
C10 C11 C9 124.8(12) 4_556 . ?

_refine_diff_density_max         0.168
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.058

_vrf_RINTA01_Fe-HAF-2            
;
PROBLEM: The value of Rint is greater than 0.25
            Rint given    0.257
RESPONSE: Electron diffraction data normally has high Rint values.
;
_vrf_PLAT020_Fe-HAF-2            
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.257 Report
RESPONSE: Electron diffraction data normally has high Rint values.
;
_vrf_PLAT082_Fe-HAF-2            
;
PROBLEM: High R1 Value ..................................       0.21 Report
RESPONSE: Electron diffraction data normally has high R1 values.
;
_vrf_PLAT084_Fe-HAF-2            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.52 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT602_Fe-HAF-2            
;
PROBLEM: Solvent Accessible VOID(S) in Structure        ! Check
RESPONSE: This is expected as the sample is a porous material. 
;
_vrf_PLAT250_Fe-HAF-2            
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        9.0 Note  
RESPONSE: 1.1 resolution cannot provide accurate displacement ellipsoids
;
_vrf_PLAT341_Fe-HAF-2            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02458 Ang.  
RESPONSE: 1.1 resolution do not provide accurate bond lengths 
;



####################################################################### 
# 
# 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_Ga-HAF-2_FeCl3
_database_code_depnum_ccdc_archive 'CCDC 2107470'
loop_
_audit_author_name
_audit_author_address
'Laura Samperisi'
;Stockholm University
Sweden
;
_audit_update_record             
;
2021-11-03 deposited with the CCDC.	2022-01-05 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            'C11 Fe0.17 Ga0.17 N2 O4'
_chemical_formula_weight         245.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

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

_cell_length_a                   18.200(3)
_cell_length_b                   18.200(3)
_cell_length_c                   16.170(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4638.6(16)
_cell_formula_units_Z            12
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    4561
_cell_measurement_theta_min      0.046
_cell_measurement_theta_max      0.930

_exptl_crystal_description       needle-like
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_F_000             508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.000
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      98(2)
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electrons
_diffrn_source                   ?
_diffrn_measurement_device_type  'JEOL JEM-2100 LaB6 '
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4561
_diffrn_reflns_av_unetI/netI     0.2048
_diffrn_reflns_av_R_equivalents  0.1942
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         0.046
_diffrn_reflns_theta_max         0.930
_diffrn_reflns_theta_full        0.710
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             1540
_reflns_number_gt                449
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1540
_refine_ls_number_parameters     117
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.3547
_refine_ls_R_factor_gt           0.2025
_refine_ls_wR_factor_ref         0.5265
_refine_ls_wR_factor_gt          0.4510
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.217
_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
Ga1 Ga 0.6667 0.3333 0.6311(4) 0.103(5) Uani 0.5 3 d S T P . .
Fe1 Fe 0.6667 0.3333 0.6311(4) 0.103(5) Uani 0.5 3 d S T P . .
C9 C 0.6042(16) 0.0079(14) 0.3382(8) 0.180(7) Uani 1 1 d D . . . .
O2 O 0.6469(12) 0.2317(14) 0.5585(9) 0.117(7) Uani 1 1 d . . . . .
C2 C 0.6349(14) 0.0944(11) 0.5568(8) 0.145(5) Uani 1 1 d D . . . .
C7 C 0.6030(14) 0.0096(11) 0.4316(8) 0.145(5) Uani 1 1 d D . . . .
C8 C 0.6239(14) 0.0863(11) 0.4706(7) 0.145(5) Uani 1 1 d D . . . .
C1 C 0.6548(14) 0.1771(15) 0.5938(10) 0.128(9) Uani 1 1 d . . . . .
C6 C 0.5758(14) -0.0637(10) 0.4792(7) 0.145(5) Uani 1 1 d D . . . .
C4 C 0.5819(14) -0.0559(11) 0.5665(7) 0.145(5) Uani 1 1 d D . . . .
C3 C 0.6066(15) 0.0209(11) 0.6053(8) 0.145(5) Uani 1 1 d D . . . .
C5 C 0.555(2) -0.131(3) 0.6186(12) 0.203(14) Uani 1 1 d . . . . .
N1 N 0.6946(19) 0.1937(19) 0.6660(16) 0.198(14) Uani 1 1 d . . . . .
N2 N 0.481(2) -0.2027(18) 0.5886(17) 0.172(11) Uani 1 1 d . . . . .
C10 C 0.5617(16) -0.0710(13) 0.2973(8) 0.180(7) Uani 1 1 d . . . . .
C11 C 0.6328(16) 0.0752(12) 0.2886(8) 0.180(7) Uani 1 1 d . . . . .
O1 O 0.7029(18) 0.268(3) 0.7011(11) 0.225(16) Uani 1 1 d . . . . .
O3 O 0.5755(17) -0.1270(17) 0.6900(11) 0.216(13) Uani 1 1 d . . . . .
O4 O 0.443(3) -0.274(3) 0.6304(12) 0.31(2) 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
Ga1 O1 1.98(3) . ?
Ga1 O1 1.98(3) 2_655 ?
Ga1 O1 1.98(3) 3_665 ?
Ga1 O2 2.066(18) . ?
Ga1 O2 2.066(18) 2_655 ?
Ga1 O2 2.066(18) 3_665 ?
C9 C11 1.33(2) . ?
C9 C10 1.41(3) . ?
C9 C7 1.51(2) . ?
O2 C1 1.21(2) . ?
C2 C8 1.404(14) . ?
C2 C3 1.408(14) . ?
C2 C1 1.49(2) . ?
C7 C6 1.399(14) . ?
C7 C8 1.399(15) . ?
C1 N1 1.33(3) . ?
C6 C4 1.418(14) . ?
C4 C3 1.387(15) . ?
C4 C5 1.46(3) . ?
C5 O3 1.20(2) . ?
C5 N2 1.42(3) . ?
N1 O1 1.40(4) . ?
N2 O4 1.32(4) . ?
C10 C11 1.392(18) 5 ?
C11 C10 1.392(18) 5 ?

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 Ga1 O1 90.5(12) . 2_655 ?
O1 Ga1 O1 90.5(12) . 3_665 ?
O1 Ga1 O1 90.5(12) 2_655 3_665 ?
O1 Ga1 O2 75.4(12) . . ?
O1 Ga1 O2 156.4(12) 2_655 . ?
O1 Ga1 O2 108.2(9) 3_665 . ?
O1 Ga1 O2 108.2(9) . 2_655 ?
O1 Ga1 O2 75.4(12) 2_655 2_655 ?
O1 Ga1 O2 156.4(12) 3_665 2_655 ?
O2 Ga1 O2 90.9(7) . 2_655 ?
O1 Ga1 O2 156.4(12) . 3_665 ?
O1 Ga1 O2 108.2(9) 2_655 3_665 ?
O1 Ga1 O2 75.4(12) 3_665 3_665 ?
O2 Ga1 O2 90.9(7) . 3_665 ?
O2 Ga1 O2 90.9(7) 2_655 3_665 ?
C11 C9 C10 114.7(14) . . ?
C11 C9 C7 125.8(18) . . ?
C10 C9 C7 118.9(16) . . ?
C1 O2 Ga1 115.3(12) . . ?
C8 C2 C3 119.2(14) . . ?
C8 C2 C1 117.1(15) . . ?
C3 C2 C1 121.8(14) . . ?
C6 C7 C8 119.6(13) . . ?
C6 C7 C9 122.1(15) . . ?
C8 C7 C9 118.2(14) . . ?
C7 C8 C2 120.4(14) . . ?
O2 C1 N1 120(2) . . ?
O2 C1 C2 124.8(16) . . ?
N1 C1 C2 114(2) . . ?
C7 C6 C4 118.6(13) . . ?
C3 C4 C6 121.4(14) . . ?
C3 C4 C5 117.7(16) . . ?
C6 C4 C5 120.6(18) . . ?
C4 C3 C2 119.1(13) . . ?
O3 C5 N2 120(3) . . ?
O3 C5 C4 124(4) . . ?
N2 C5 C4 113(2) . . ?
C1 N1 O1 111(3) . . ?
O4 N2 C5 122(3) . . ?
C11 C10 C9 120.7(17) 5 . ?
C9 C11 C10 124.2(18) . 5 ?
N1 O1 Ga1 116.1(17) . . ?

_refine_diff_density_max         0.167
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.058

# start Validation Reply Form
_vrf_PLAT084_Ga-HAF-2_FeCl3      
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.53 Report
RESPONSE: Electron diffraction data normally has high wR2 values.
;
_vrf_PLAT602_Ga-HAF-2_FeCl3      
;
PROBLEM: Solvent Accessible VOID(S) in Structure        ! Check
RESPONSE: This is expected as the sample is a porous material. 
;
_vrf_RINTA01_Ga-HAF-2_FeCl3      
;
PROBLEM: The value of Rint is greater than 0.18
            Rint given    0.194
RESPONSE: Electron diffraction data normally has high Rint values.
;
_vrf_PLAT020_Ga-HAF-2_FeCl3      
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.194 Report
RESPONSE: Electron diffraction data normally has high Rint values.
;
_vrf_PLAT082_Ga-HAF-2_FeCl3      
;
PROBLEM: High R1 Value ..................................       0.20 Report
RESPONSE: Electron diffraction data normally has high R1 values.
;
_vrf_PLAT241_Ga-HAF-2_FeCl3      
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O1 Check 
RESPONSE: 1.0 resolution cannot provide accurate displacement ellipsoids
;
_vrf_PLAT242_Ga-HAF-2_FeCl3      
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N2 Check 
RESPONSE: 1.0 resolution cannot provide accurate displacement ellipsoids
;
_vrf_PLAT250_Ga-HAF-2_FeCl3      
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.5 Note   
RESPONSE: 1.0 resolution cannot provide accurate displacement ellipsoids
;
_vrf_PLAT341_Ga-HAF-2_FeCl3      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02333 Ang.  
RESPONSE: 1.0 resolution do not provide accurate bond lengths 
;

