# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_cu_PAL_QoneFeCl4_saturated_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2219644'
loop_
_audit_author_name
_audit_author_address
'Oscar Fabelo'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H12 Cl4 Fe1 N1 O1'
_chemical_formula_weight         323.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   6.4885(6)
_cell_length_b                   14.7897(14)
_cell_length_c                   13.3880(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.518(3)
_cell_angle_gamma                90
_cell_volume                     1273.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9412
_cell_measurement_theta_min      4.469
_cell_measurement_theta_max      70

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_F_000             648
_exptl_transmission_factor_min   0.3170
_exptl_transmission_factor_max   0.7533
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    16.981
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17460
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.330
_diffrn_reflns_theta_max         70.449
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2503
_reflns_number_gt                2132
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1000P)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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2503
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1773
_refine_ls_wR_factor_gt          0.1632
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_restrained_S_all      1.300
_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
Fe1 Fe -0.14540(13) 0.250000 0.52215(7) 0.0400(3) Uani 1 2 d S T P . .
O1 O 0.8915(5) 0.4581(3) 0.2093(3) 0.0630(10) Uani 1 1 d . . . . .
N1 N 0.3483(5) 0.4690(3) 0.2228(3) 0.0480(9) Uani 1 1 d . . . . .
H1 H 0.224742 0.433369 0.198041 0.058 Uiso 1 1 calc R U . . .
C1 C 0.3547(7) 0.4834(4) 0.3320(4) 0.0576(13) Uani 1 1 d . . . . .
H1A H 0.345000 0.425704 0.365461 0.069 Uiso 1 1 calc R U . . .
H1B H 0.237260 0.520228 0.344827 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0115(2) 0.37331(10) 0.47011(12) 0.0689(4) Uani 1 1 d . . . . .
Fe2 Fe 1.02265(13) 0.250000 0.05605(7) 0.0400(3) Uani 1 2 d S T P . .
C2 C 0.3370(8) 0.5580(4) 0.1702(4) 0.0671(15) Uani 1 1 d . . . . .
H2A H 0.206857 0.587741 0.177972 0.080 Uiso 1 1 calc R U . . .
H2B H 0.343056 0.549138 0.098885 0.080 Uiso 1 1 calc R U . . .
Cl2 Cl -0.0886(3) 0.250000 0.68834(14) 0.0656(5) Uani 1 2 d S T P . .
Cl3 Cl -0.4790(3) 0.250000 0.4686(2) 0.0842(7) Uani 1 2 d S T P . .
C6 C 0.5378(7) 0.4193(4) 0.2015(4) 0.0608(14) Uani 1 1 d . . . . .
H6A H 0.527186 0.404486 0.130436 0.073 Uiso 1 1 calc R U . . .
H6B H 0.552053 0.363396 0.239775 0.073 Uiso 1 1 calc R U . . .
Cl4 Cl 1.1412(3) 0.250000 0.21728(11) 0.0530(4) Uani 1 2 d S T P . .
C4 C 0.5542(8) 0.5298(4) 0.3731(4) 0.0607(13) Uani 1 1 d . . . . .
H4A H 0.641119 0.488686 0.416526 0.073 Uiso 1 1 calc R U . . .
H4B H 0.524136 0.581931 0.412785 0.073 Uiso 1 1 calc R U . . .
Cl5 Cl 1.13968(19) 0.12686(10) -0.00910(9) 0.0627(4) Uani 1 1 d . . . . .
C5 C 0.5186(9) 0.6162(4) 0.2156(4) 0.0674(16) Uani 1 1 d . . . . .
H5A H 0.589212 0.641010 0.162214 0.081 Uiso 1 1 calc R U . . .
H5B H 0.467673 0.666091 0.252465 0.081 Uiso 1 1 calc R U . . .
C7 C 0.6689(7) 0.5601(3) 0.2857(4) 0.0509(11) Uani 1 1 d . . . . .
H7 H 0.793457 0.595078 0.310383 0.061 Uiso 1 1 calc R U . . .
Cl6 Cl 0.6834(2) 0.250000 0.02526(14) 0.0570(5) Uani 1 2 d S T P . .
C3 C 0.7231(6) 0.4790(3) 0.2312(3) 0.0421(10) 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
Fe1 Cl1 2.1737(14) . ?
Fe1 Cl1 2.1737(14) 4_565 ?
Fe1 Cl3 2.1891(18) . ?
Fe1 Cl2 2.207(2) . ?
O1 C3 1.207(5) . ?
N1 C1 1.473(6) . ?
N1 C2 1.489(7) . ?
N1 C6 1.492(6) . ?
N1 H1 0.9800 . ?
C1 C4 1.505(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
Fe2 Cl6 2.1861(17) . ?
Fe2 Cl4 2.1946(16) . ?
Fe2 Cl5 2.1972(14) 4_565 ?
Fe2 Cl5 2.1972(14) . ?
C2 C5 1.520(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 C3 1.503(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C4 C7 1.534(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C7 1.510(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 C3 1.471(7) . ?
C7 H7 0.9800 . ?

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
Cl1 Fe1 Cl1 114.07(10) . 4_565 ?
Cl1 Fe1 Cl3 108.34(6) . . ?
Cl1 Fe1 Cl3 108.34(6) 4_565 . ?
Cl1 Fe1 Cl2 107.59(6) . . ?
Cl1 Fe1 Cl2 107.58(6) 4_565 . ?
Cl3 Fe1 Cl2 110.94(10) . . ?
C1 N1 C2 109.5(4) . . ?
C1 N1 C6 110.1(4) . . ?
C2 N1 C6 109.7(4) . . ?
C1 N1 H1 109.2 . . ?
C2 N1 H1 109.2 . . ?
C6 N1 H1 109.2 . . ?
N1 C1 C4 109.9(4) . . ?
N1 C1 H1A 109.7 . . ?
C4 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C4 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
Cl6 Fe2 Cl4 113.59(8) . . ?
Cl6 Fe2 Cl5 108.48(5) . 4_565 ?
Cl4 Fe2 Cl5 107.19(5) . 4_565 ?
Cl6 Fe2 Cl5 108.48(5) . . ?
Cl4 Fe2 Cl5 107.19(5) . . ?
Cl5 Fe2 Cl5 111.97(9) 4_565 . ?
N1 C2 C5 108.9(4) . . ?
N1 C2 H2A 109.9 . . ?
C5 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C5 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C6 C3 108.1(4) . . ?
N1 C6 H6A 110.1 . . ?
C3 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C3 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C1 C4 C7 109.5(4) . . ?
C1 C4 H4A 109.8 . . ?
C7 C4 H4A 109.8 . . ?
C1 C4 H4B 109.8 . . ?
C7 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C7 C5 C2 109.9(4) . . ?
C7 C5 H5A 109.7 . . ?
C2 C5 H5A 109.7 . . ?
C7 C5 H5B 109.7 . . ?
C2 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C3 C7 C5 108.5(4) . . ?
C3 C7 C4 108.2(4) . . ?
C5 C7 C4 107.2(4) . . ?
C3 C7 H7 110.9 . . ?
C5 C7 H7 110.9 . . ?
C4 C7 H7 110.9 . . ?
O1 C3 C7 127.7(4) . . ?
O1 C3 C6 120.2(4) . . ?
C7 C3 C6 112.1(3) . . ?

_refine_diff_density_max         0.530
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_transformed_13k
_database_code_depnum_ccdc_archive 'CCDC 2219646'
loop_
_audit_author_name
_audit_author_address
'Oscar Fabelo'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_audit_creation_date             2022-05-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(Cl4 Fe), 4(C7 H12 N O)'
_chemical_formula_sum            'C7 H12 Cl4 Fe1 N1 O1'
_chemical_formula_weight         323.83
_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 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Cl Cl 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Fe Fe 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

_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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   6.445
_cell_length_b                   14.509
_cell_length_c                   13.037
_cell_angle_alpha                90
_cell_angle_beta                 97.96
_cell_angle_gamma                90
_cell_volume                     1207.3
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3453
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      5.22
_cell_measurement_theta_min      0.11
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.867
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4472
_diffrn_reflns_point_group_measured_fraction_full 0.867
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        59.730
_diffrn_reflns_theta_max         59.730
_diffrn_reflns_theta_min         4.328
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  D19
_diffrn_measurement_method       ?
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     1.45567
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1909
_reflns_number_total             1911
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.293
_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)+(0.0318P)²+11.4954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_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
Fe1 Fe -0.1448(2) 0.250000 0.52460(13) 0.0062(3) Uani 1 2 d S T P . .
O1 O 0.8991(3) 0.45795(13) 0.20757(16) 0.0102(4) Uani 1 1 d . . . . .
N1 N 0.35015(18) 0.46831(8) 0.22123(10) 0.0088(3) Uani 1 1 d . . . . .
H1 H 0.2177(6) 0.4310(3) 0.1942(3) 0.0205(8) Uani 1 1 d . . . . .
C1 C 0.3506(3) 0.48571(12) 0.33503(14) 0.0096(4) Uani 1 1 d . . . . .
H1A H 0.3237(6) 0.4195(3) 0.3707(3) 0.0265(8) Uani 1 1 d . . . . .
H1B H 0.2176(6) 0.5308(3) 0.3411(3) 0.0253(8) Uani 1 1 d . . . . .
Cl1 Cl -0.00713(17) 0.37514(8) 0.47101(9) 0.0095(3) Uani 1 1 d . . . . .
Fe2 Fe 1.0261(2) 0.250000 0.05727(13) 0.0068(3) Uani 1 2 d S T P . .
C2 C 0.3448(3) 0.55846(12) 0.16349(14) 0.0105(4) Uani 1 1 d . . . . .
H2A H 0.1910(6) 0.5889(3) 0.1660(4) 0.0280(9) Uani 1 1 d . . . . .
H2B H 0.3597(7) 0.5415(3) 0.0831(3) 0.0269(8) Uani 1 1 d . . . . .
Cl2 Cl -0.0916(3) 0.250000 0.69578(13) 0.0100(3) Uani 1 2 d S T P . .
Cl3 Cl -0.4807(2) 0.250000 0.46479(14) 0.0109(4) Uani 1 2 d S T P . .
C6 C 0.5410(3) 0.41489(12) 0.20424(14) 0.0093(4) Uani 1 1 d . . . . .
H6A H 0.5263(6) 0.3932(3) 0.1237(3) 0.0256(8) Uani 1 1 d . . . . .
H6B H 0.5544(6) 0.3545(3) 0.2542(3) 0.0261(9) Uani 1 1 d . . . . .
Cl4 Cl 1.1399(2) 0.250000 0.22422(13) 0.0088(3) Uani 1 2 d S T P . .
C4 C 0.5612(3) 0.52973(12) 0.37905(13) 0.0089(4) Uani 1 1 d . . . . .
H4A H 0.6577(6) 0.4810(3) 0.4279(3) 0.0243(8) Uani 1 1 d . . . . .
H4B H 0.5356(6) 0.5893(3) 0.4265(3) 0.0255(8) Uani 1 1 d . . . . .
Cl5 Cl 1.14797(17) 0.12445(8) -0.00798(9) 0.0092(3) Uani 1 1 d . . . . .
C5 C 0.5245(3) 0.61959(12) 0.21485(14) 0.0099(4) Uani 1 1 d . . . . .
H5A H 0.6042(6) 0.6518(3) 0.1559(3) 0.0253(8) Uani 1 1 d . . . . .
H5B H 0.4617(6) 0.6736(3) 0.2595(3) 0.0253(8) Uani 1 1 d . . . . .
C7 C 0.6774(3) 0.56145(12) 0.28992(13) 0.0082(4) Uani 1 1 d . . . . .
H7 H 0.8196(5) 0.5999(3) 0.3183(3) 0.0216(8) Uani 1 1 d . . . . .
Cl6 Cl 0.6844(2) 0.250000 0.01881(13) 0.0092(3) Uani 1 2 d S T P . .
C3 C 0.7307(2) 0.47686(11) 0.23184(13) 0.0078(4) 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
Fe1 Cl1 2.1781(15) 4_565 ?
Fe1 Cl1 2.1781(15) . ?
Fe1 Cl2 2.210(2) . ?
Fe1 Cl3 2.196(2) . ?
O1 C3 1.203(3) . ?
N1 H1 1.031(4) . ?
N1 C1 1.505(2) . ?
N1 C2 1.507(2) . ?
N1 C6 1.496(2) . ?
C1 H1A 1.091(4) . ?
C1 H1B 1.090(4) . ?
C1 C4 1.537(2) . ?
Fe2 Cl4 2.198(2) . ?
Fe2 Cl5 2.2008(15) 4_565 ?
Fe2 Cl5 2.2008(15) . ?
Fe2 Cl6 2.190(2) . ?
C2 H2A 1.089(4) . ?
C2 H2B 1.093(4) . ?
C2 C5 1.537(2) . ?
C6 H6A 1.088(4) . ?
C6 H6B 1.088(4) . ?
C6 C3 1.520(2) . ?
C4 H4A 1.088(4) . ?
C4 H4B 1.089(4) . ?
C4 C7 1.538(2) . ?
C5 H5A 1.087(4) . ?
C5 H5B 1.088(4) . ?
C5 C7 1.541(2) . ?
C7 H7 1.092(4) . ?
C7 C3 1.507(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Fe1 Cl1 112.94(10) 4_565 . ?
Cl1 Fe1 Cl2 108.10(6) . . ?
Cl1 Fe1 Cl2 108.10(6) 4_565 . ?
Cl1 Fe1 Cl3 108.14(6) 4_565 . ?
Cl1 Fe1 Cl3 108.14(6) . . ?
Cl3 Fe1 Cl2 111.46(10) . . ?
H1 N1 C1 108.3(3) . . ?
H1 N1 C2 108.9(2) . . ?
H1 N1 C6 109.6(2) . . ?
C1 N1 C2 110.10(12) . . ?
C6 N1 C1 110.10(12) . . ?
C6 N1 C2 109.76(13) . . ?
N1 C1 C4 108.58(13) . . ?
H1A C1 N1 107.1(3) . . ?
H1A C1 C4 113.0(2) . . ?
H1B C1 N1 106.1(3) . . ?
H1B C1 H1A 109.0(3) . . ?
H1B C1 C4 112.7(3) . . ?
Cl4 Fe2 Cl5 107.14(6) . 4_565 ?
Cl4 Fe2 Cl5 107.14(6) . . ?
Cl5 Fe2 Cl5 111.72(9) . 4_565 ?
Cl6 Fe2 Cl4 114.42(10) . . ?
Cl6 Fe2 Cl5 108.24(6) . . ?
Cl6 Fe2 Cl5 108.24(6) . 4_565 ?
N1 C2 C5 108.64(13) . . ?
H2A C2 N1 107.1(3) . . ?
H2A C2 H2B 108.7(4) . . ?
H2A C2 C5 112.8(3) . . ?
H2B C2 N1 106.6(3) . . ?
H2B C2 C5 112.7(3) . . ?
N1 C6 C3 108.02(13) . . ?
H6A C6 N1 109.2(2) . . ?
H6A C6 C3 111.0(3) . . ?
H6B C6 N1 109.1(2) . . ?
H6B C6 H6A 109.5(4) . . ?
H6B C6 C3 109.9(2) . . ?
C1 C4 C7 109.85(14) . . ?
H4A C4 C1 110.6(3) . . ?
H4A C4 H4B 107.6(3) . . ?
H4A C4 C7 109.8(3) . . ?
H4B C4 C1 110.3(2) . . ?
H4B C4 C7 108.6(3) . . ?
C2 C5 C7 109.75(14) . . ?
H5A C5 C2 110.0(3) . . ?
H5A C5 H5B 108.4(4) . . ?
H5A C5 C7 111.2(3) . . ?
H5B C5 C2 109.6(3) . . ?
H5B C5 C7 107.9(3) . . ?
C4 C7 C5 107.96(14) . . ?
H7 C7 C4 111.7(3) . . ?
H7 C7 C5 111.6(2) . . ?
H7 C7 C3 110.3(2) . . ?
C3 C7 C4 107.75(14) . . ?
C3 C7 C5 107.28(13) . . ?
O1 C3 C6 121.85(17) . . ?
O1 C3 C7 126.50(17) . . ?
C7 C3 C6 111.65(14) . . ?

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
N1 C1 C4 H4A -108.3(3) . . . . ?
N1 C1 C4 H4B 132.7(3) . . . . ?
N1 C1 C4 C7 13.01(18) . . . . ?
N1 C2 C5 H5A 135.6(3) . . . . ?
N1 C2 C5 H5B -105.3(3) . . . . ?
N1 C2 C5 C7 13.02(19) . . . . ?
N1 C6 C3 O1 -165.97(18) . . . . ?
N1 C6 C3 C7 13.37(19) . . . . ?
H1 N1 C1 H1A 50.2(3) . . . . ?
H1 N1 C1 H1B -66.1(4) . . . . ?
H1 N1 C1 C4 172.5(3) . . . . ?
H1 N1 C2 H2A 49.6(4) . . . . ?
H1 N1 C2 H2B -66.6(4) . . . . ?
H1 N1 C2 C5 171.7(3) . . . . ?
H1 N1 C6 H6A 51.8(4) . . . . ?
H1 N1 C6 H6B -67.9(4) . . . . ?
H1 N1 C6 C3 172.7(3) . . . . ?
C1 N1 C2 H2A -69.0(3) . . . . ?
C1 N1 C2 H2B 174.8(3) . . . . ?
C1 N1 C2 C5 53.07(17) . . . . ?
C1 N1 C6 H6A 170.8(3) . . . . ?
C1 N1 C6 H6B 51.2(3) . . . . ?
C1 N1 C6 C3 -68.28(16) . . . . ?
C1 C4 C7 C5 50.57(18) . . . . ?
C1 C4 C7 H7 173.7(3) . . . . ?
C1 C4 C7 C3 -65.00(17) . . . . ?
H1A C1 C4 H4A 10.3(4) . . . . ?
H1A C1 C4 H4B -108.6(4) . . . . ?
H1A C1 C4 C7 131.6(3) . . . . ?
H1B C1 C4 H4A 134.4(4) . . . . ?
H1B C1 C4 H4B 15.4(4) . . . . ?
H1B C1 C4 C7 -104.3(3) . . . . ?
C2 N1 C1 H1A 169.2(3) . . . . ?
C2 N1 C1 H1B 52.9(3) . . . . ?
C2 N1 C1 C4 -68.54(16) . . . . ?
C2 N1 C6 H6A -67.8(3) . . . . ?
C2 N1 C6 H6B 172.5(3) . . . . ?
C2 N1 C6 C3 53.07(17) . . . . ?
C2 C5 C7 C4 -65.99(18) . . . . ?
C2 C5 C7 H7 170.8(3) . . . . ?
C2 C5 C7 C3 49.89(18) . . . . ?
H2A C2 C5 H5A -105.8(4) . . . . ?
H2A C2 C5 H5B 13.3(4) . . . . ?
H2A C2 C5 C7 131.6(3) . . . . ?
H2B C2 C5 H5A 17.8(4) . . . . ?
H2B C2 C5 H5B 136.9(4) . . . . ?
H2B C2 C5 C7 -104.8(3) . . . . ?
C6 N1 C1 H1A -69.7(3) . . . . ?
C6 N1 C1 H1B 174.0(3) . . . . ?
C6 N1 C1 C4 52.61(17) . . . . ?
C6 N1 C2 H2A 169.6(3) . . . . ?
C6 N1 C2 H2B 53.4(3) . . . . ?
C6 N1 C2 C5 -68.28(16) . . . . ?
H6A C6 C3 O1 -46.2(3) . . . . ?
H6A C6 C3 C7 133.1(3) . . . . ?
H6B C6 C3 O1 75.1(3) . . . . ?
H6B C6 C3 C7 -105.6(3) . . . . ?
C4 C7 C3 O1 -130.8(2) . . . . ?
C4 C7 C3 C6 49.86(18) . . . . ?
H4A C4 C7 C5 172.4(3) . . . . ?
H4A C4 C7 H7 -64.5(4) . . . . ?
H4A C4 C7 C3 56.8(3) . . . . ?
H4B C4 C7 C5 -70.2(3) . . . . ?
H4B C4 C7 H7 52.9(4) . . . . ?
H4B C4 C7 C3 174.3(3) . . . . ?
C5 C7 C3 O1 113.1(2) . . . . ?
C5 C7 C3 C6 -66.16(17) . . . . ?
H5A C5 C7 C4 172.1(3) . . . . ?
H5A C5 C7 H7 49.0(4) . . . . ?
H5A C5 C7 C3 -72.0(3) . . . . ?
H5B C5 C7 C4 53.4(3) . . . . ?
H5B C5 C7 H7 -69.8(4) . . . . ?
H5B C5 C7 C3 169.3(3) . . . . ?
H7 C7 C3 O1 -8.6(3) . . . . ?
H7 C7 C3 C6 172.1(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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2219645'
loop_
_audit_author_name
_audit_author_address
'Oscar Fabelo'
;Institut Laue Langevin
France
;
_audit_update_record             
;
2022-11-14 deposited with the CCDC.	2022-12-07 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            'C7 H13 Cl4 Fe N O1.50'
_chemical_formula_weight         332.83

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   6.41310(10)
_cell_length_b                   14.5111(2)
_cell_length_c                   13.5715(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.4150(10)
_cell_angle_gamma                90
_cell_volume                     1262.95(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3051
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      27.26

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.014
_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      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Agilent Technologies Supernova diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8624
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.055
_diffrn_reflns_theta_max         27.311
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2720
_reflns_number_gt                2515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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)+(0.0156P)²+0.7600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2720
_refine_ls_number_parameters     156
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0467
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.42827(5) 0.2500 0.43994(2) 0.01112(8) Uani 1 2 d S T P . .
Fe2 Fe 0.52062(5) 0.7500 0.04084(2) 0.01069(8) Uani 1 2 d S T P . .
Cl4 Cl 0.18609(9) 0.7500 0.00847(4) 0.01485(12) Uani 1 2 d S T P . .
Cl1 Cl 0.48009(9) 0.2500 0.27995(4) 0.01673(13) Uani 1 2 d S T P . .
Cl2 Cl 0.09057(9) 0.2500 0.46763(5) 0.02126(14) Uani 1 2 d S T P . .
Cl5 Cl 0.65656(7) 0.62351(3) -0.02038(3) 0.01674(10) Uani 1 1 d . . . . .
Cl6 Cl 0.59660(9) 0.7500 0.20055(4) 0.01340(12) Uani 1 2 d S T P . .
Cl3 Cl 0.56422(7) 0.37467(3) 0.50423(3) 0.02108(10) Uani 1 1 d . . . . .
O2 O 0.36062(18) 0.54635(8) 0.19258(9) 0.0183(3) Uani 1 1 d . . . . .
N1 N -0.1952(2) 0.53322(9) 0.20538(9) 0.0103(3) Uani 1 1 d D . . . .
O1W O 0.1307(3) 0.7500 0.31214(14) 0.0305(5) Uani 1 2 d DS T P . .
C2 C 0.0003(2) 0.57916(12) 0.17216(12) 0.0131(3) Uani 1 1 d . . . . .
H2A H 0.0031 0.6426 0.1946 0.016 Uiso 1 1 calc R U . . .
H2B H 0.0067 0.5790 0.1008 0.016 Uiso 1 1 calc R U . . .
C8 C -0.0197(3) 0.38355(11) 0.23019(13) 0.0152(3) Uani 1 1 d . . . . .
H8A H 0.0649 0.3490 0.1841 0.018 Uiso 1 1 calc R U . . .
H8B H -0.0798 0.3404 0.2766 0.018 Uiso 1 1 calc R U . . .
C4 C 0.1180(3) 0.45362(12) 0.28593(12) 0.0144(3) Uani 1 1 d D . . . .
C7 C -0.1940(3) 0.43368(11) 0.17438(13) 0.0162(4) Uani 1 1 d . . . . .
H7A H -0.1710 0.4292 0.1040 0.019 Uiso 1 1 calc R U . . .
H7B H -0.3274 0.4055 0.1890 0.019 Uiso 1 1 calc R U . . .
C6 C -0.2147(3) 0.53997(13) 0.31573(12) 0.0177(4) Uani 1 1 d . . . . .
H6A H -0.3348 0.5050 0.3375 0.021 Uiso 1 1 calc R U . . .
H6B H -0.2341 0.6038 0.3349 0.021 Uiso 1 1 calc R U . . .
C5 C -0.0164(3) 0.50170(12) 0.36386(12) 0.0168(4) Uani 1 1 d . . . . .
H5A H -0.0531 0.4581 0.4150 0.020 Uiso 1 1 calc R U . . .
H5B H 0.0621 0.5515 0.3940 0.020 Uiso 1 1 calc R U . . .
C3 C 0.1838(3) 0.52689(11) 0.21486(11) 0.0119(3) Uani 1 1 d . . . . .
H1 H -0.310(3) 0.5612(12) 0.1741(13) 0.016(5) Uiso 1 1 d D . . . .
H11W H 0.106(7) 0.7500 0.3847(15) 0.101(17) Uiso 1 2 d DS . P . .
H12W H 0.286(4) 0.7500 0.301(4) 0.22(4) Uiso 1 2 d DS . P . .
H4 H 0.242(3) 0.4240(13) 0.3164(13) 0.021(5) Uiso 1 1 d 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
Fe1 Cl3 2.1870(5) 4_565 ?
Fe1 Cl3 2.1870(5) . ?
Fe1 Cl1 2.1989(6) . ?
Fe1 Cl2 2.2008(7) . ?
Fe2 Cl4 2.1867(7) . ?
Fe2 Cl5 2.1977(4) 4_575 ?
Fe2 Cl5 2.1978(4) . ?
Fe2 Cl6 2.2181(6) . ?
O2 C3 1.209(2) . ?
N1 C2 1.493(2) . ?
N1 C7 1.505(2) . ?
N1 C6 1.507(2) . ?
N1 H1 0.941(14) . ?
O1W H11W 0.998(18) . ?
O1W H12W 1.009(19) . ?
C2 C3 1.512(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C8 C7 1.530(2) . ?
C8 C4 1.541(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C4 C3 1.498(2) . ?
C4 C5 1.537(2) . ?
C4 H4 0.991(14) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 C5 1.530(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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
Cl3 Fe1 Cl3 111.62(3) 4_565 . ?
Cl3 Fe1 Cl1 109.345(17) 4_565 . ?
Cl3 Fe1 Cl1 109.346(17) . . ?
Cl3 Fe1 Cl2 108.775(17) 4_565 . ?
Cl3 Fe1 Cl2 108.774(17) . . ?
Cl1 Fe1 Cl2 108.94(3) . . ?
Cl4 Fe2 Cl5 108.382(16) . 4_575 ?
Cl4 Fe2 Cl5 108.382(16) . . ?
Cl5 Fe2 Cl5 113.27(3) 4_575 . ?
Cl4 Fe2 Cl6 113.86(3) . . ?
Cl5 Fe2 Cl6 106.529(16) 4_575 . ?
Cl5 Fe2 Cl6 106.528(16) . . ?
C2 N1 C7 109.76(13) . . ?
C2 N1 C6 110.31(13) . . ?
C7 N1 C6 109.93(13) . . ?
C2 N1 H1 109.2(11) . . ?
C7 N1 H1 107.1(11) . . ?
C6 N1 H1 110.5(11) . . ?
H11W O1W H12W 108(3) . . ?
N1 C2 C3 108.27(13) . . ?
N1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C3 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C7 C8 C4 110.07(13) . . ?
C7 C8 H8A 109.6 . . ?
C4 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C4 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C3 C4 C5 106.43(14) . . ?
C3 C4 C8 108.38(13) . . ?
C5 C4 C8 108.38(14) . . ?
C3 C4 H4 110.3(11) . . ?
C5 C4 H4 111.2(11) . . ?
C8 C4 H4 111.9(11) . . ?
N1 C7 C8 108.87(13) . . ?
N1 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
N1 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
N1 C6 C5 109.03(13) . . ?
N1 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N1 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C6 C5 C4 109.85(13) . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
O2 C3 C4 126.58(15) . . ?
O2 C3 C2 121.05(15) . . ?
C4 C3 C2 112.36(13) . . ?

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
C7 N1 C2 C3 -57.04(16) . . . . ?
C6 N1 C2 C3 64.23(16) . . . . ?
C7 C8 C4 C3 -51.41(18) . . . . ?
C7 C8 C4 C5 63.71(17) . . . . ?
C2 N1 C7 C8 66.17(16) . . . . ?
C6 N1 C7 C8 -55.33(17) . . . . ?
C4 C8 C7 N1 -9.19(19) . . . . ?
C2 N1 C6 C5 -54.11(18) . . . . ?
C7 N1 C6 C5 67.06(17) . . . . ?
N1 C6 C5 C4 -10.17(19) . . . . ?
C3 C4 C5 C6 64.31(17) . . . . ?
C8 C4 C5 C6 -52.08(18) . . . . ?
C5 C4 C3 O2 123.86(17) . . . . ?
C8 C4 C3 O2 -119.75(18) . . . . ?
C5 C4 C3 C2 -54.87(17) . . . . ?
C8 C4 C3 C2 61.52(17) . . . . ?
N1 C2 C3 O2 174.31(14) . . . . ?
N1 C2 C3 C4 -6.89(18) . . . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.062

