# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1535137'
_audit_update_record             
;
2017-03-29 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;



_database_code_CSD               'CCDC 1535137'

_audit_creation_method           'MoPro v15.10   rev. 1113 '
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C11 H11 N O'
_chemical_formula_sum            'C11 H11 N O'
_chemical_formula_weight         173.203
_chemical_absolute_configuration .

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  'P 21/c'

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
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
H H 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
N N 0.0061 0.0033
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
O O 0.0106 0.0060
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y+1/2, z+1/2'
_cell_length_a                   7.1804(2)
_cell_length_b                   15.7374(5)
_cell_length_c                   8.4332(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.7750(10)
_cell_angle_gamma                90.00
_cell_volume                     891.00(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      54.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9746
_exptl_absorpt_correction_T_max  0.9827
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12924
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         60.66
_reflns_number_total             12924
_reflns_number_gt                8153
_reflns_threshold_expression     >2.0sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against reflections.
 The threshold expression of F² > 2sigma(F²) is
 used for calculating R-factors(gt) and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
# refall refxyz hetero heteroxyz constr 

_refine_ls_extinction_method     none
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?
###  Notice MoPro refines Rogers parameter (Eta f" multiplier)

_refine_ls_number_reflns         12924
_refine_ls_number_parameters     0
_refine_ls_number_restraints     0
# R-factors: R(F)  &  wR2(I) 
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0556
_refine_ls_wR_factor_gt          0.0451
_refine_ls_goodness_of_fit_ref   0.995
# GOF(I) computed assuming  all parameters refined:     557
_refine_ls_restrained_S_all      0.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        56.74
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_diff_density_rms         ?
###  to get diff_density_max min & rms : 
###  run MoPro  : WRIT FOUR   to create FOURier file 
### run VMoPro : FOUR  FastFourierTransform  
### to get a 3D grid (Xplor format) on whole unit-cell
###  To get max min rms statistics
###  run VMoPro: GRID STAT   or 
###  open 3D xplor grid with MoProViewer 

loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
C C9 0.31402 0.87126 0.40757 0.01274 Uani 1 d . . . .
C C10 0.40851 0.79892 0.52510 0.01780 Uani 1 d . . . .
H H10A 0.31310 0.77807 0.58838 0.02653 Uiso 1 d R U . .
H H10B 0.54605 0.81739 0.61714 0.02660 Uiso 1 d R U . .
H H10C 0.43227 0.74876 0.45055 0.02660 Uiso 1 d R U . .
C C2 0.33801 0.96043 0.65736 0.01271 Uani 1 d . . . .
H H2 0.40824 0.91024 0.74625 0.01494 Uiso 1 d R U . .
C C3 0.28298 1.03976 0.68627 0.01275 Uani 1 d . . . .
C C3A 0.19501 1.07974 0.52215 0.01139 Uani 1 d . . . .
C C4 0.10983 1.15981 0.47417 0.01443 Uani 1 d . . . .
H H4 0.10400 1.20513 0.56893 0.01804 Uiso 1 d R U . .
C C5 0.03252 1.17992 0.30244 0.01609 Uani 1 d . . . .
H H5 -0.03718 1.24130 0.26418 0.01977 Uiso 1 d R U . .
C C6 0.04320 1.12164 0.18000 0.01572 Uani 1 d . . . .
H H6 -0.01968 1.13882 0.04721 0.01886 Uiso 1 d R U . .
C C7 0.12939 1.04169 0.22554 0.01330 Uani 1 d . . . .
H H7 0.13827 0.99674 0.13132 0.01597 Uiso 1 d R U . .
C C7A 0.20205 1.02141 0.39764 0.01056 Uani 1 d . . . .
C C11 0.30641 1.07971 0.85230 0.01990 Uani 1 d . . . .
H H11A 0.34289 1.03353 0.94989 0.02992 Uiso 1 d R U . .
H H11B 0.17149 1.10960 0.84510 0.03002 Uiso 1 d R U . .
H H11C 0.42209 1.12543 0.88264 0.03015 Uiso 1 d R U . .
N N1 0.29136 0.94701 0.48251 0.01125 Uani 1 d . . . .
O O8 0.25706 0.86406 0.25359 0.01827 Uani 1 d . . . .


_geom_special_details            
;                                    
;

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
C9 O8 1.22050 . ?
C9 N1 1.38562 . ?
C9 C10 1.50387 . ?
C10 H10B 1.05758 . ?
C10 H10A 1.05879 . ?
C10 H10C 1.05999 . ?
C2 N1 1.40742 . ?
C2 C3 1.35746 . ?
C2 H2 1.08249 . ?
C3 C3A 1.44572 . ?
C3 C11 1.48896 . ?
C3A C7A 1.40909 . ?
C3A C4 1.39641 . ?
C4 C5 1.39115 . ?
C4 H4 1.08300 . ?
C5 C6 1.40343 . ?
C5 H5 1.08317 . ?
C6 C7 1.39448 . ?
C6 H6 1.08277 . ?
C7 C7A 1.39403 . ?
C7 H7 1.08253 . ?
C7A N1 1.40315 . ?
C11 H11A 1.05894 . ?
C11 H11B 1.05911 . ?
C11 H11C 1.05938 . ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 C9 N1 121.056 . . . ?
O8 C9 C10 122.244 . . . ?
N1 C9 C10 116.693 . . . ?
C9 C10 H10B 111.173 . . . ?
C9 C10 H10A 110.208 . . . ?
C9 C10 H10C 107.619 . . . ?
H10B C10 H10A 108.540 . . . ?
H10B C10 H10C 109.579 . . . ?
H10A C10 H10C 109.711 . . . ?
N1 C2 C3 110.480 . . . ?
N1 C2 H2 119.692 . . . ?
C3 C2 H2 129.828 . . . ?
C2 C3 C3A 106.530 . . . ?
C2 C3 C11 127.895 . . . ?
C3A C3 C11 125.575 . . . ?
C7A C3A C3 108.115 . . . ?
C7A C3A C4 119.981 . . . ?
C3 C3A C4 131.898 . . . ?
C3A C4 C5 118.619 . . . ?
C3A C4 H4 120.537 . . . ?
C5 C4 H4 120.844 . . . ?
C4 C5 C6 120.763 . . . ?
C4 C5 H5 118.989 . . . ?
C6 C5 H5 120.246 . . . ?
C7 C6 C5 121.447 . . . ?
C7 C6 H6 119.452 . . . ?
C5 C6 H6 119.089 . . . ?
C7A C7 C6 117.321 . . . ?
C7A C7 H7 121.114 . . . ?
C6 C7 H7 121.561 . . . ?
N1 C7A C3A 107.110 . . . ?
N1 C7A C7 131.050 . . . ?
C3A C7A C7 121.839 . . . ?
C3 C11 H11A 110.816 . . . ?
C3 C11 H11B 109.736 . . . ?
C3 C11 H11C 109.342 . . . ?
H11A C11 H11B 108.572 . . . ?
H11A C11 H11C 108.775 . . . ?
H11B C11 H11C 109.578 . . . ?
C9 N1 C7A 126.275 . . . ?
C9 N1 C2 125.740 . . . ?
C7A N1 C2 107.764 . . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 N1 C7A C3A . . . . 174.81 ?
C9 N1 C7A C7 . . . . -5.48 ?
C9 N1 C2 C3 . . . . -175.11 ?
C9 N1 C2 H2 . . . . 4.96 ?
C10 C9 N1 C7A . . . . -177.92 ?
C10 C9 N1 C2 . . . . -3.99 ?
H10A C10 C9 O8 . . . . -111.48 ?
H10A C10 C9 N1 . . . . 67.56 ?
H10B C10 C9 O8 . . . . 128.13 ?
H10B C10 C9 N1 . . . . -52.84 ?
H10C C10 C9 O8 . . . . 8.12 ?
H10C C10 C9 N1 . . . . -172.84 ?
C2 N1 C9 O8 . . . . 175.06 ?
C2 N1 C7A C3A . . . . -0.02 ?
C2 N1 C7A C7 . . . . 179.69 ?
C2 C3 C3A C7A . . . . -0.40 ?
C2 C3 C3A C4 . . . . 178.65 ?
C2 C3 C11 H11A . . . . -13.40 ?
C2 C3 C11 H11B . . . . -133.30 ?
C2 C3 C11 H11C . . . . 106.49 ?
H2 C2 N1 C7A . . . . 179.82 ?
H2 C2 C3 C3A . . . . -179.68 ?
H2 C2 C3 C11 . . . . 0.34 ?
C3 C2 N1 C7A . . . . -0.24 ?
C3 C3A C7A N1 . . . . 0.26 ?
C3 C3A C7A C7 . . . . -179.49 ?
C3 C3A C4 C5 . . . . -178.70 ?
C3 C3A C4 H4 . . . . 1.17 ?
C3A C7A C7 C6 . . . . -1.88 ?
C3A C7A C7 H7 . . . . 178.80 ?
C3A C3 C2 N1 . . . . 0.39 ?
C3A C3 C11 H11A . . . . 166.62 ?
C3A C3 C11 H11B . . . . 46.73 ?
C3A C3 C11 H11C . . . . -73.49 ?
C3A C4 C5 C6 . . . . -1.20 ?
C3A C4 C5 H5 . . . . 178.43 ?
C4 C3A C7A N1 . . . . -178.93 ?
C4 C3A C7A C7 . . . . 1.32 ?
C4 C3A C3 C11 . . . . -1.36 ?
C4 C5 C6 C7 . . . . 0.62 ?
C4 C5 C6 H6 . . . . 179.35 ?
H4 C4 C3A C7A . . . . -179.87 ?
H4 C4 C5 C6 . . . . 178.93 ?
H4 C4 C5 H5 . . . . -1.44 ?
C5 C4 C3A C7A . . . . 0.26 ?
C5 C6 C7 C7A . . . . 0.92 ?
C5 C6 C7 H7 . . . . -179.76 ?
H5 C5 C6 C7 . . . . -179.02 ?
H5 C5 C6 H6 . . . . -0.28 ?
C6 C7 C7A N1 . . . . 178.44 ?
H6 C6 C7 C7A . . . . -177.81 ?
H6 C6 C7 H7 . . . . 1.50 ?
H7 C7 C7A N1 . . . . -0.88 ?
C7A N1 C9 O8 . . . . 1.13 ?
C7A C3A C3 C11 . . . . 179.58 ?
C11 C3 C2 N1 . . . . -179.59 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 O8 1.083 2.351 2.9254 111.42 1_555
C5 H5 O8 1.083 2.466 3.4996 159.25 2_555
C6 H6 O8 1.083 2.505 3.5322 158.00 3_575
####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1535138'
_audit_update_record             
;
2017-03-29 deposited with the CCDC.
2017-05-03 downloaded from the CCDC.
;

_database_code_CSD               'CCDC 1535138'
_audit_creation_method           'MoPro v15.10   rev. 1113 '
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C22 H22 Cl3 Fe N2 O2'
_chemical_formula_sum            'C22 H22 Cl3 Fe N2 O2'
_chemical_formula_weight         508.607
_chemical_absolute_configuration .

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  'P 21/c'

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
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
H H 0.0000 0.0000
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
N N 0.0061 0.0033
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
O O 0.0106 0.0060
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
Cl Cl 0.1484 0.1585
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'
Fe Fe 0.3486 0.8531
'Clementi & Roetti 1974. Atomic Data & Nuclear Data Tables. 14, 177'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y+1/2, z+1/2'
_cell_length_a                   7.2974(3)
_cell_length_b                   19.7534(8)
_cell_length_c                   15.4873(6)
_cell_angle_alpha                90.
_cell_angle_beta                 101.063(2)
_cell_angle_gamma                90.
_cell_volume                     2190.98(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      54.19

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7061
_exptl_absorpt_correction_T_max  0.9703
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30297
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.04579
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         58.25
_reflns_number_total             30297
_reflns_number_gt                19994
_reflns_threshold_expression     >2.0sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refinement of F² against reflections.
 The threshold expression of F² > 2sigma(F²) is
 used for calculating R-factors(gt) and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     ?
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
# refall refxyz hetero heteroxyz constr 

_refine_ls_extinction_method     none
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?
###  Notice MoPro refines Rogers parameter (Eta f" multiplier)

_refine_ls_number_reflns         30297
_refine_ls_number_parameters     0
_refine_ls_number_restraints     0
# R-factors: R(F)  &  wR2(I) 
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   0.978
# GOF(I) computed assuming  all parameters refined:    1280
_refine_ls_restrained_S_all      0.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        56.73
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         ?
_refine_diff_density_min         ?
_refine_diff_density_rms         ?
###  to get diff_density_max min & rms : 
###  run MoPro  : WRIT FOUR   to create FOURier file 
### run VMoPro : FOUR  FastFourierTransform  
### to get a 3D grid (Xplor format) on whole unit-cell
###  To get max min rms statistics
###  run VMoPro: GRID STAT   or 
###  open 3D xplor grid with MoProViewer 

loop_
_atom_site_type_symbol
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
C C92 0.36634 -0.04033 0.30849 0.01141 Uani 1 d . . . .
C C102 0.43169 -0.03273 0.40525 0.01614 Uani 1 d . . . .
H H102C 0.47439 0.01795 0.41852 0.02116 Uiso 1 d R U . .
H H102B 0.54261 -0.06628 0.42606 0.02721 Uiso 1 d R U . .
H H102A 0.32018 -0.04478 0.43694 0.02247 Uiso 1 d R U . .
C C22 0.29295 -0.15898 0.33306 0.01246 Uani 1 d . . . .
H H22 0.34643 -0.15680 0.40273 0.01724 Uiso 1 d R U . .
C C32 0.21021 -0.21143 0.28478 0.01131 Uani 1 d . . . .
C C3A2 0.16335 -0.18798 0.19440 0.01037 Uani 1 d . . . .
C C42 0.07386 -0.22008 0.11766 0.01273 Uani 1 d . . . .
H H42 0.03240 -0.27213 0.12043 0.01958 Uiso 1 d R U . .
C C52 0.04479 -0.18345 0.03957 0.01477 Uani 1 d . . . .
H H52 -0.02566 -0.20591 -0.02094 0.02009 Uiso 1 d R U . .
C C62 0.10677 -0.11654 0.03772 0.01475 Uani 1 d . . . .
H H62 0.08145 -0.08973 -0.02390 0.02128 Uiso 1 d R U . .
C C72 0.19842 -0.08369 0.11354 0.01260 Uani 1 d . . . .
H H72 0.24920 -0.03248 0.11169 0.01588 Uiso 1 d R U . .
C C7A2 0.22265 -0.12050 0.19153 0.01024 Uani 1 d . . . .
C C112 0.17217 -0.27970 0.31758 0.01547 Uani 1 d . . . .
H H112A 0.22865 -0.28396 0.38498 0.02815 Uiso 1 d R U . .
H H112B 0.23134 -0.31679 0.28253 0.02620 Uiso 1 d R U . .
H H112C 0.02826 -0.28869 0.30638 0.02718 Uiso 1 d R U . .
C C9 0.38741 0.26310 0.33098 0.01185 Uani 1 d . . . .
C C10 0.45654 0.25169 0.42716 0.01719 Uani 1 d . . . .
H H10A 0.48008 0.19958 0.43911 0.02929 Uiso 1 d R U . .
H H10B 0.35308 0.26821 0.46256 0.02692 Uiso 1 d R U . .
H H10C 0.57633 0.28099 0.44902 0.02827 Uiso 1 d R U . .
C C2 0.31890 0.38195 0.36097 0.01400 Uani 1 d . . . .
H H2 0.37193 0.37662 0.43036 0.01675 Uiso 1 d R U . .
C C3 0.23669 0.43529 0.31416 0.01379 Uani 1 d . . . .
C C3A 0.18846 0.41367 0.22302 0.01214 Uani 1 d . . . .
C C4 0.09930 0.44719 0.14728 0.01479 Uani 1 d . . . .
H H4 0.05624 0.49853 0.15213 0.01754 Uiso 1 d R U . .
C C5 0.07310 0.41265 0.06764 0.01635 Uani 1 d . . . .
H H5 0.00472 0.43696 0.00783 0.02407 Uiso 1 d R U . .
C C6 0.13695 0.34619 0.06369 0.01527 Uani 1 d . . . .
H H6 0.12042 0.32114 0.00113 0.02080 Uiso 1 d R U . .
C C7 0.22576 0.31161 0.13867 0.01293 Uani 1 d . . . .
H H7 0.27421 0.26044 0.13455 0.01543 Uiso 1 d R U . .
C C7A 0.24765 0.34631 0.21807 0.01107 Uani 1 d . . . .
C C11 0.20213 0.50337 0.34855 0.01989 Uani 1 d . . . .
H H11A 0.25077 0.50362 0.41687 0.03605 Uiso 1 d R U . .
H H11B 0.06001 0.51477 0.33384 0.02885 Uiso 1 d R U . .
H H11C 0.27550 0.54018 0.32007 0.03409 Uiso 1 d R U . .
N N12 0.30334 -0.10215 0.27866 0.01099 Uani 1 d . . . .
N N1 0.32755 0.32608 0.30454 0.01181 Uani 1 d . . . .
O O82 0.36606 0.00696 0.25548 0.01306 Uani 1 d . . . .
O O8 0.38238 0.21801 0.27458 0.01375 Uani 1 d . . . .
Cl Cl1 0.67181 0.10837 0.35218 0.01569 Uani 1 d . . . .
Cl Cl2 0.15191 0.11039 0.34095 0.01691 Uani 1 d . . . .
Cl Cl3 0.34906 0.11951 0.12461 0.01808 Uani 1 d . . . .
Fe Fe 0.38821 0.11247 0.26992 0.01021 Uani 1 d . . . .


_geom_special_details            
;                                    
;

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
C92 O82 1.24351 . ?
C92 N12 1.35426 . ?
C92 C102 1.49050 . ?
C102 H102B 1.04778 . ?
C102 H102A 1.05498 . ?
C102 H102C 1.05700 . ?
C22 N12 1.41440 . ?
C22 C32 1.35039 . ?
C22 H22 1.07556 . ?
C32 C3A2 1.45164 . ?
C32 C112 1.48599 . ?
C3A2 C7A2 1.40477 . ?
C3A2 C42 1.39396 . ?
C42 C52 1.39028 . ?
C42 H42 1.07502 . ?
C52 C62 1.39910 . ?
C52 H52 1.07443 . ?
C62 C72 1.39500 . ?
C62 H62 1.07593 . ?
C72 C7A2 1.39167 . ?
C72 H72 1.07950 . ?
C7A2 N12 1.41206 . ?
C112 H112C 1.04619 . ?
C112 H112A 1.04961 . ?
C112 H112B 1.05251 . ?
C9 O8 1.24310 . ?
C9 N1 1.35544 . ?
C9 C10 1.49518 . ?
C10 H10C 1.04883 . ?
C10 H10A 1.05424 . ?
C10 H10B 1.06581 . ?
C2 N1 1.41667 . ?
C2 C3 1.35228 . ?
C2 H2 1.07519 . ?
C3 C3A 1.45174 . ?
C3 C11 1.48577 . ?
C3A C7A 1.40560 . ?
C3A C4 1.39459 . ?
C4 C5 1.39033 . ?
C4 H4 1.06861 . ?
C5 C6 1.39842 . ?
C5 H5 1.07695 . ?
C6 C7 1.39497 . ?
C6 H6 1.07395 . ?
C7 C7A 1.39001 . ?
C7 H7 1.07672 . ?
C7A N1 1.41198 . ?
C11 H11B 1.04292 . ?
C11 H11C 1.04899 . ?
C11 H11A 1.04953 . ?
O82 Fe 2.09892 . ?
O8 Fe 2.08682 . ?
Cl1 Fe 2.21376 . ?
Cl2 Fe 2.21660 . ?
Cl3 Fe 2.21779 . ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O82 C92 N12 119.651 . . . ?
O82 C92 C102 123.216 . . . ?
N12 C92 C102 117.130 . . . ?
C92 C102 H102B 108.948 . . . ?
C92 C102 H102A 108.569 . . . ?
C92 C102 H102C 108.443 . . . ?
H102B C102 H102A 109.490 . . . ?
H102B C102 H102C 110.962 . . . ?
H102A C102 H102C 110.376 . . . ?
N12 C22 C32 110.398 . . . ?
N12 C22 H22 121.010 . . . ?
C32 C22 H22 128.592 . . . ?
C22 C32 C3A2 106.657 . . . ?
C22 C32 C112 126.877 . . . ?
C3A2 C32 C112 126.463 . . . ?
C7A2 C3A2 C32 108.439 . . . ?
C7A2 C3A2 C42 120.096 . . . ?
C32 C3A2 C42 131.460 . . . ?
C3A2 C42 C52 118.246 . . . ?
C3A2 C42 H42 119.373 . . . ?
C52 C42 H42 122.370 . . . ?
C42 C52 C62 120.900 . . . ?
C42 C52 H52 120.758 . . . ?
C62 C52 H52 118.342 . . . ?
C72 C62 C52 121.791 . . . ?
C72 C62 H62 119.389 . . . ?
C52 C62 H62 118.817 . . . ?
C7A2 C72 C62 116.625 . . . ?
C7A2 C72 H72 121.702 . . . ?
C62 C72 H72 121.670 . . . ?
N12 C7A2 C3A2 106.731 . . . ?
N12 C7A2 C72 130.953 . . . ?
C3A2 C7A2 C72 122.316 . . . ?
C32 C112 H112C 110.160 . . . ?
C32 C112 H112A 110.431 . . . ?
C32 C112 H112B 109.483 . . . ?
H112C C112 H112A 109.961 . . . ?
H112C C112 H112B 107.131 . . . ?
H112A C112 H112B 109.612 . . . ?
O8 C9 N1 118.752 . . . ?
O8 C9 C10 123.421 . . . ?
N1 C9 C10 117.827 . . . ?
C9 C10 H10C 109.846 . . . ?
C9 C10 H10A 109.549 . . . ?
C9 C10 H10B 109.233 . . . ?
H10C C10 H10A 112.612 . . . ?
H10C C10 H10B 107.084 . . . ?
H10A C10 H10B 108.433 . . . ?
N1 C2 C3 110.118 . . . ?
N1 C2 H2 119.348 . . . ?
C3 C2 H2 130.522 . . . ?
C2 C3 C3A 106.973 . . . ?
C2 C3 C11 126.968 . . . ?
C3A C3 C11 126.059 . . . ?
C7A C3A C3 108.170 . . . ?
C7A C3A C4 120.147 . . . ?
C3 C3A C4 131.683 . . . ?
C3A C4 C5 118.411 . . . ?
C3A C4 H4 119.177 . . . ?
C5 C4 H4 122.399 . . . ?
C4 C5 C6 120.610 . . . ?
C4 C5 H5 120.427 . . . ?
C6 C5 H5 118.959 . . . ?
C7 C6 C5 121.927 . . . ?
C7 C6 H6 118.634 . . . ?
C5 C6 H6 119.424 . . . ?
C7A C7 C6 116.815 . . . ?
C7A C7 H7 122.136 . . . ?
C6 C7 H7 121.049 . . . ?
N1 C7A C3A 106.943 . . . ?
N1 C7A C7 130.998 . . . ?
C3A C7A C7 122.056 . . . ?
C3 C11 H11B 110.324 . . . ?
C3 C11 H11C 109.956 . . . ?
C3 C11 H11A 108.535 . . . ?
H11B C11 H11C 108.957 . . . ?
H11B C11 H11A 110.418 . . . ?
H11C C11 H11A 108.628 . . . ?
C92 N12 C7A2 127.551 . . . ?
C92 N12 C22 124.464 . . . ?
C7A2 N12 C22 107.774 . . . ?
C9 N1 C7A 126.637 . . . ?
C9 N1 C2 125.353 . . . ?
C7A N1 C2 107.783 . . . ?
Fe O82 C92 133.262 . . . ?
Fe O8 C9 137.912 . . . ?
Cl1 Fe Cl2 116.368 . . . ?
Cl1 Fe Cl3 120.692 . . . ?
Cl1 Fe O8 92.272 . . . ?
Cl1 Fe O82 93.980 . . . ?
Cl2 Fe Cl3 122.936 . . . ?
Cl2 Fe O8 88.761 . . . ?
Cl2 Fe O82 89.033 . . . ?
Cl3 Fe O8 88.448 . . . ?
Cl3 Fe O82 87.815 . . . ?
O8 Fe O82 173.715 . . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C92 O82 FE CL1 . . . . 62.28 ?
C92 O82 FE CL2 . . . . -54.09 ?
C92 O82 FE CL3 . . . . -177.10 ?
C92 O82 FE O8 . . . . -123.54 ?
C92 N12 C7A2 C3A2 . . . . -174.46 ?
C92 N12 C7A2 C72 . . . . 5.38 ?
C92 N12 C22 C32 . . . . 174.93 ?
C92 N12 C22 H22 . . . . -4.98 ?
C102 C92 O82 FE . . . . -15.93 ?
C102 C92 N12 C7A2 . . . . 175.13 ?
C102 C92 N12 C22 . . . . 1.07 ?
H102C C102 C92 O82 . . . . 0.21 ?
H102C C102 C92 N12 . . . . -179.18 ?
H102B C102 C92 O82 . . . . -120.66 ?
H102B C102 C92 N12 . . . . 59.94 ?
H102A C102 C92 O82 . . . . 120.16 ?
H102A C102 C92 N12 . . . . -59.24 ?
C22 N12 C92 O82 . . . . -178.35 ?
C22 N12 C7A2 C3A2 . . . . 0.40 ?
C22 N12 C7A2 C72 . . . . -179.77 ?
C22 C32 C3A2 C7A2 . . . . 0.45 ?
C22 C32 C3A2 C42 . . . . -178.69 ?
C22 C32 C112 H112C . . . . 117.18 ?
C22 C32 C112 H112A . . . . -4.48 ?
C22 C32 C112 H112B . . . . -125.26 ?
H22 C22 N12 C7A2 . . . . 179.97 ?
H22 C22 C32 C3A2 . . . . 179.70 ?
H22 C22 C32 C112 . . . . 0.35 ?
C32 C22 N12 C7A2 . . . . -0.13 ?
C32 C3A2 C7A2 N12 . . . . -0.52 ?
C32 C3A2 C7A2 C72 . . . . 179.63 ?
C32 C3A2 C42 C52 . . . . 178.66 ?
C32 C3A2 C42 H42 . . . . -2.56 ?
C3A2 C7A2 C72 C62 . . . . 1.77 ?
C3A2 C7A2 C72 H72 . . . . -177.64 ?
C3A2 C32 C22 N12 . . . . -0.19 ?
C3A2 C32 C112 H112C . . . . -62.06 ?
C3A2 C32 C112 H112A . . . . 176.29 ?
C3A2 C32 C112 H112B . . . . 55.51 ?
C3A2 C42 C52 C62 . . . . 1.16 ?
C3A2 C42 C52 H52 . . . . -178.96 ?
C42 C3A2 C7A2 N12 . . . . 178.73 ?
C42 C3A2 C7A2 C72 . . . . -1.12 ?
C42 C3A2 C32 C112 . . . . 0.68 ?
C42 C52 C62 C72 . . . . -0.48 ?
C42 C52 C62 H62 . . . . -179.84 ?
H42 C42 C3A2 C7A2 . . . . 178.40 ?
H42 C42 C52 C62 . . . . -177.58 ?
H42 C42 C52 H52 . . . . 2.29 ?
C52 C42 C3A2 C7A2 . . . . -0.39 ?
C52 C62 C72 C7A2 . . . . -0.97 ?
C52 C62 C72 H72 . . . . 178.44 ?
H52 C52 C62 C72 . . . . 179.64 ?
H52 C52 C62 H62 . . . . 0.29 ?
C62 C72 C7A2 N12 . . . . -178.04 ?
H62 C62 C72 C7A2 . . . . 178.38 ?
H62 C62 C72 H72 . . . . -2.21 ?
H72 C72 C7A2 N12 . . . . 2.55 ?
C7A2 N12 C92 O82 . . . . -4.29 ?
C7A2 C3A2 C32 C112 . . . . 179.81 ?
C112 C32 C22 N12 . . . . -179.55 ?
C9 O8 FE CL1 . . . . -62.83 ?
C9 O8 FE CL2 . . . . 53.52 ?
C9 O8 FE CL3 . . . . 176.51 ?
C9 O8 FE O82 . . . . 122.99 ?
C9 N1 C7A C3A . . . . 173.71 ?
C9 N1 C7A C7 . . . . -6.99 ?
C9 N1 C2 C3 . . . . -174.30 ?
C9 N1 C2 H2 . . . . 4.56 ?
C10 C9 O8 FE . . . . 18.64 ?
C10 C9 N1 C7A . . . . -176.11 ?
C10 C9 N1 C2 . . . . -2.26 ?
H10A C10 C9 O8 . . . . -8.07 ?
H10A C10 C9 N1 . . . . 171.99 ?
H10B C10 C9 O8 . . . . -126.71 ?
H10B C10 C9 N1 . . . . 53.35 ?
H10C C10 C9 O8 . . . . 116.12 ?
H10C C10 C9 N1 . . . . -63.82 ?
C2 N1 C9 O8 . . . . 177.79 ?
C2 N1 C7A C3A . . . . -1.02 ?
C2 N1 C7A C7 . . . . 178.28 ?
C2 C3 C3A C7A . . . . -0.83 ?
C2 C3 C3A C4 . . . . 178.80 ?
C2 C3 C11 H11B . . . . -121.98 ?
C2 C3 C11 H11C . . . . 117.82 ?
C2 C3 C11 H11A . . . . -0.88 ?
H2 C2 N1 C7A . . . . 179.38 ?
H2 C2 C3 C3A . . . . -178.51 ?
H2 C2 C3 C11 . . . . 1.71 ?
C3 C2 N1 C7A . . . . 0.52 ?
C3 C3A C7A N1 . . . . 1.13 ?
C3 C3A C7A C7 . . . . -178.24 ?
C3 C3A C4 C5 . . . . 179.67 ?
C3 C3A C4 H4 . . . . 0.93 ?
C3A C7A C7 C6 . . . . -1.76 ?
C3A C7A C7 H7 . . . . 178.40 ?
C3A C3 C2 N1 . . . . 0.19 ?
C3A C3 C11 H11B . . . . 58.28 ?
C3A C3 C11 H11C . . . . -61.92 ?
C3A C3 C11 H11A . . . . 179.38 ?
C3A C4 C5 C6 . . . . -0.79 ?
C3A C4 C5 H5 . . . . 179.97 ?
C4 C3A C7A N1 . . . . -178.54 ?
C4 C3A C7A C7 . . . . 2.08 ?
C4 C3A C3 C11 . . . . -1.42 ?
C4 C5 C6 C7 . . . . 1.10 ?
C4 C5 C6 H6 . . . . -177.46 ?
H4 C4 C3A C7A . . . . -179.48 ?
H4 C4 C5 C6 . . . . 177.91 ?
H4 C4 C5 H5 . . . . -1.33 ?
C5 C4 C3A C7A . . . . -0.74 ?
C5 C6 C7 C7A . . . . 0.18 ?
C5 C6 C7 H7 . . . . -179.97 ?
H5 C5 C6 C7 . . . . -179.66 ?
H5 C5 C6 H6 . . . . 1.79 ?
C6 C7 C7A N1 . . . . 179.03 ?
H6 C6 C7 C7A . . . . 178.75 ?
H6 C6 C7 H7 . . . . -1.41 ?
H7 C7 C7A N1 . . . . -0.81 ?
C7A N1 C9 O8 . . . . 3.94 ?
C7A C3A C3 C11 . . . . 178.95 ?
C11 C3 C2 N1 . . . . -179.59 ?
N12 C92 O82 FE . . . . 163.45 ?
N1 C9 O8 FE . . . . -161.42 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6 CL2 1.074 2.873 3.5767 123.26 4_554
C102 H102C CL1 1.057 2.625 3.4738 137.05 1_555
C102 H102C FE 1.057 2.936 3.5306 116.05 1_555
C72 H72 O82 1.080 2.359 2.9160 110.38 1_555
C10 H10A CL1 1.054 2.782 3.5400 128.87 1_555
C7 H7 O8 1.077 2.318 2.8692 109.93 1_555
C4 H4 CL1 1.069 2.950 3.5946 119.23 2_655
C102 H102C C102 1.057 2.699 3.1868 107.89 3_656

#---------------------------------------------#
#   MULTIPOLE PARAMETERS                      #
#---------------------------------------------#

loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
C92 3. 0. -0. -0. -0. -0. 0. 0. -0. -0. -0. 0. -0. -0. -0. -0. -0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.005 0.926 2 3.176 2 3.176 2 3.176 3 3.176
4 3.176 C102 3. 0. 0. 0. -0. -0. -0. 0. 0. -0. 0. -0. 0. -0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.013 0.842 2
3.176 2 3.176 2 3.176 3 3.176 4 3.176 H102C 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.086 1.145 1
2.000 1 2.000 2 2.000 2 2.000 2 2.000 H102B 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 1.037 0.965 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000 H102A 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 1.061 1.204 1 2.000 1 2.000 2 2.000 2
2.000 2 2.000 C22 4. 0. 0. 0. -0. -0. 0. -0. 0. 0. 0. 0. 0. -0. -0. -0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.002 0.916 2 3.176 2 3.176 2
3.176 3 3.176 4 3.176 H22 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
1.085 1.020 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000 C32 3. 0. 0. -0. 0. -0. 0.
0. 0. -0. -0. 0. -0. -0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.004
0.889 2 3.176 2 3.176 2 3.176 3 3.176 4 3.176 C3A2 4. 0.
-0. -0. -0. -0. -0. 0. 0. 0. 0. -0. -0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 1.009 0.938 2 3.176 2 3.176 2 3.176 3 3.176 4 3.176
C42 3. 0. -0. 0. -0. -0. -0. 0. -0. -0. -0. 0. -0. 0. -0. -0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 1.005 0.875 2 3.176 2 3.176
2 3.176 3 3.176 4 3.176 H42 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.075 0.973 1 2.000 1
2.000 2 2.000 2 2.000 2 2.000 C52 4. 0. 0. 0. -0. -0. -0. 0.
0. 0. 0. 0. -0. -0. -0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 1.006 0.904 2 3.176 2 3.176 2 3.176 3 3.176 4 3.176 H52 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 1.056 1.233 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000
C62 3. 0. 0. -0. 0. -0. 0. 0. -0. -0. 0. 0. 0. 0. -0. -0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.004 0.909 2 3.176 2 3.176 2 3.176 3 3.176
4 3.176 H62 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.059 1.077 1
2.000 1 2.000 2 2.000 2 2.000 2 2.000 C72 3. 0. -0. -0. -0. -0. 0. -0. 0. -0.
0. 0. -0. -0. 0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.005 0.933 2
3.176 2 3.176 2 3.176 3 3.176 4 3.176 H72 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 1.112 1.053 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000 C7A2 4.
0. 0. -0. -0. -0. 0. -0. -0. 0. -0. 0. -0. -0. 0. -0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 1.004 0.958 2 3.176 2 3.176 2 3.176 3
3.176 4 3.176 C112 3. 0. 0. 0. -0. 0. 0. -0. -0. 0. 0. -0. -0. -0. 0. 0. -0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.000 0.750 2 3.176 2 3.176 2
3.176 3 3.176 4 3.176 H112A 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
1.055 0.878 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000 H112B 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.057
1.004 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000 H112C 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 1.066 0.841 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000
C9 3. 0. 0. -0. 0. -0. -0. -0. 0. -0. -0. 0. -0. -0. -0. -0. -0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 1.009 0.896 2 3.176 2 3.176
2 3.176 3 3.176 4 3.176 C10 4. 0. -0. 0. -0. -0. -0. 0. 0. 0. 0. -0. 0. -0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.008 0.748 2 3.176 2
3.176 2 3.176 3 3.176 4 3.176 H10A 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 1.037 1.155 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000 H10B 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 1.047 1.170 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000
H10C 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.048 1.207 1 2.000 1 2.000 2 2.000 2 2.000
2 2.000 C2 4. 0. -0. 0. -0. -0. -0. -0. 0. 0. -0. 0. 0. -0.
-0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.008 0.881 2
3.176 2 3.176 2 3.176 3 3.176 4 3.176 H2 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.083 1.036 1
2.000 1 2.000 2 2.000 2 2.000 2 2.000 C3 3. 0. 0. -0. 0.
-0. -0. -0. 0. -0. -0. 0. -0. 0. -0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 1.003 0.990 2 3.176 2 3.176 2 3.176 3 3.176 4 3.176 C3A 4. 0.
0. -0. -0. -0. -0. -0. 0. 0. 0. -0. -0. -0. -0. -0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 1.004 0.917 2 3.176 2 3.176 2 3.176 3
3.176 4 3.176 C4 4. 0. 0. -0. -0. -0. -0. -0. -0. -0. 0. 0. 0. -0. -0. -0. -0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.002 0.912 2 3.176 2 3.176 2
3.176 3 3.176 4 3.176 H4 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
1.085 0.975 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000 C5 3. 0. 0. -0. 0. -0. 0.
-0. -0. -0. -0. 0. 0. 0. -0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.002
0.954 2 3.176 2 3.176 2 3.176 3 3.176 4 3.176 H5 1. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 1.058 1.118 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000
C6 3. 0. 0. -0. -0. -0. -0. 0. -0. 0. 0. 0. 0. 0. 0. -0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 1.009 0.834 2 3.176 2 3.176
2 3.176 3 3.176 4 3.176 H6 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.066 1.098 1 2.000 1
2.000 2 2.000 2 2.000 2 2.000 C7 4. 0. -0. 0. 0. -0. -0. 0.
0. 0. 0. 0. 0. -0. 0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 1.007 0.918 2 3.176 2 3.176 2 3.176 3 3.176 4 3.176 H7 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 1.106 1.155 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000
C7A 4. 0. 0. -0. 0. -0. 0. 0. -0. 0. -0. 0. 0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.004 1.009 2 3.176 2 3.176 2 3.176 3 3.176
4 3.176 C11 3. 0. -0. 0. -0. -0. -0. 0. -0. 0. 0. -0. -0. -0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.003 0.779 2
3.176 2 3.176 2 3.176 3 3.176 4 3.176 H11A 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.014 0.909 1
2.000 1 2.000 2 2.000 2 2.000 2 2.000 H11B 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 1.076 1.018 1 2.000 1 2.000 2 2.000 2 2.000 2 2.000 H11C 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 1.058 0.897 1 2.000 1 2.000 2 2.000 2
2.000 2 2.000 N12 5. 0. 0. -0. -0. -0. 0. -0. 0. -0. 0. -0. 0. 0. -0. -0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.000 0.862 2 3.839 2 3.839 2
3.839 3 3.839 4 3.839 N1 5. 0. -0. 0. 0. -0. 0. 0. -0. 0. -0.
-0. -0. 0. 0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0.999 0.885 2 3.839 2 3.839 2 3.839 3 3.839 4 3.839 O82 6. 0. -0. -0. 0. -0. 0.
-0. 0. -0. 0. -0. -0. -0. 0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.989
0.896 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466 O8 6. 0.
0. -0. -0. -0. -0. 0. 0. -0. 0. -0. -0. 0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0.989 0.788 2 4.466 2 4.466 2 4.466 3 4.466 4 4.466
CL1 7. 0. 0. -0. 0. 0. -0. -0. -0. 0. 0. -0. -0. 0. -0. 0. 0.
0. -0. -0. 0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 1.022 1.519 4 4.259 4 4.259
4 4.259 6 4.259 8 4.259 CL2 7. 0. 0. 0. 0. -0. 0. 0. 0. 0. -0. -0. -0. 0. -0.
0. -0. 0. 0. 0. 0. -0. -0. -0. 0. -0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.019 2.203 4 4.259 4
4.259 4 4.259 6 4.259 8 4.259 CL3 7. 0. -0. 0. 0. 0. 0. -0.
-0. 0. -0. 0. -0. 0. 0. -0. 0. 0. 0. 0. 0. 0. -0. 0. -0. -0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 1.020 2.296 4 4.259 4 4.259 4 4.259 6 4.259 8 4.259 FE 8. 0. 0. 0. -0.
0. -0. 0. 0. 0. -0. 0. 0. -0. 0. -0. -0. 0. 0. 0. 0. -0. 0.
0. -0. -0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 1.022 1.523 4 7.450 4 7.450 4 7.450 4 7.450 4 7.450

loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
C92 O82 bX C92 N12 Y
C102 C92 Z C102 H102B X
H102C C102 Z H102C C92 X
H102B C102 Z H102B C92 X
H102A C102 Z H102A C92 X
C22 N12 bX C22 C32 Y
H22 C22 Z H22 N12 X
C32 C22 bX C32 C3A2 Y
C3A2 C7A2 bX C3A2 C32 Y
C42 C3A2 bX C42 C52 Y
H42 C42 Z H42 C3A2 X
C52 C42 bX C52 C62 Y
H52 C52 Z H52 C42 X
C62 C72 bX C62 C52 Y
H62 C62 Z H62 C72 X
C72 C7A2 bX C72 C62 Y
H72 C72 Z H72 C7A2 X
C7A2 C3A2 bX C7A2 C72 Y
C112 C4 Z C112 H11A X
H112A C112 Z H112A C32 X
H112B C112 Z H112B C32 X
H112C C112 Z H112C C32 X
C9 O8 bX C9 N1 Y
C10 C9 Z C10 H10A X
H10A C10 Z H10A C9 X
H10B C10 Z H10B C9 X
H10C C10 Z H10C C9 X
C2 N1 bX C2 C3 Y
H2 C2 Z H2 N1 X
C3 C2 bX C3 C3A Y
C3A C7A bX C3A C3 Y
C4 C3A bX C4 C5 Y
H4 C4 Z H4 C3A X
C5 C4 bX C5 C6 Y
H5 C5 Z H5 C4 X
C6 C7 bX C6 C5 Y
H6 C6 Z H6 C7 X
C7 C7A bX C7 C6 Y
H7 C7 Z H7 C7A X
C7A C3A bX C7A C7 Y
C11 C3 Z C11 H11C X
H11A C11 Z H11A C3 X
H11B C11 Z H11B C3 X
H11C C11 Z H11C C3 X
N12 C7A2 bX N12 C22 Y
N1 C7A bX N1 C2 Y
O82 FE bX O82 C92 Y
O8 FE bX O8 C9 Y
CL1 FE Z CL1 CL2 X
CL2 FE Z CL2 CL1 X
CL3 FE Z CL3 CL1 X
FE CL1 X FE CL2 Y
