# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_goz16
_audit_block_doi                 10.5517/ccdc.csd.cc1qcqh9
_database_code_depnum_ccdc_archive 'CCDC 1590191'
_audit_update_record             
;
2017-12-09 deposited with the CCDC.
2018-09-05 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         'B12 I12, C8 H22 Cu N6'
_chemical_formula_sum            'C8 H22 B12 Cu I12 N6'
_chemical_formula_weight         1918.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   16.9343(14)
_cell_length_b                   12.3926(10)
_cell_length_c                   11.3050(9)
_cell_angle_alpha                90
_cell_angle_beta                 120.836(2)
_cell_angle_gamma                90
_cell_volume                     2037.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    8381
_cell_measurement_theta_min      2.098
_cell_measurement_theta_max      28.394

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.128
_exptl_crystal_F_000             1674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    9.645
_shelx_estimated_absorpt_T_min   0.191
_shelx_estimated_absorpt_T_max   0.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '0.5 deg. φ scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            8381
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.098
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2656
_reflns_number_gt                2560
_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       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_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)+(0.0071P)²+6.3680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2656
_refine_ls_number_parameters     102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0160
_refine_ls_wR_factor_ref         0.0345
_refine_ls_wR_factor_gt          0.0341
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.191
_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
I1 I -0.17748(2) 0.33535(2) 0.18332(2) 0.01586(5) Uani 1 1 d . . . . .
Cu1 Cu 0.5000 0.5000 1.0000 0.01333(13) Uani 1 4 d S T P . .
B1 B -0.07877(19) 0.4279(2) 0.3612(3) 0.0104(5) Uani 1 1 d . . . . .
I2 I 0.02695(2) 0.5000 0.18141(2) 0.01451(6) Uani 1 2 d S T P . .
N2 N 0.41548(15) 0.62038(18) 0.8869(2) 0.0159(5) Uani 1 1 d . . . . .
H2A H 0.4149 0.6267 0.8062 0.019 Uiso 1 1 calc R U . . .
H2B H 0.3572 0.6060 0.8669 0.019 Uiso 1 1 calc R U . . .
B2 B 0.0120(3) 0.5000 0.3597(4) 0.0103(7) Uani 1 2 d S T P . .
I3 I 0.24587(2) 0.5000 0.55991(2) 0.01538(6) Uani 1 2 d S T P . .
C3 C 0.44829(19) 0.7219(2) 0.9660(3) 0.0195(6) Uani 1 1 d . . . . .
H3A H 0.4301 0.7254 1.0364 0.023 Uiso 1 1 calc R U . . .
H3B H 0.4217 0.7848 0.9039 0.023 Uiso 1 1 calc R U . . .
B3 B 0.1094(3) 0.5000 0.5307(4) 0.0106(7) Uani 1 2 d S T P . .
I4 I 0.08884(2) 0.76511(2) 0.42948(2) 0.01851(5) Uani 1 1 d . . . . .
N4 N 0.5768(3) 0.5000 0.8570(4) 0.0274(8) Uani 1 2 d S T P . .
B4 B 0.0377(2) 0.6172(2) 0.4662(3) 0.0114(5) Uani 1 1 d . . . . .
C5 C 0.6255(3) 0.5000 0.8164(5) 0.0282(10) Uani 1 2 d S T P . .
C6 C 0.6905(5) 0.5000 0.7675(7) 0.0515(16) Uani 1 2 d S T P . .
H6A H 0.6735 0.5567 0.6982 0.077 Uiso 0.5 1 calc R U P . .
H6B H 0.6888 0.4297 0.7265 0.077 Uiso 0.5 1 calc R U P . .
H6C H 0.7527 0.5135 0.8451 0.077 Uiso 0.5 1 calc R U P . .


_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
I1 B1 2.170(3) . ?
Cu1 N2 2.008(2) . ?
Cu1 N2 2.008(2) 6_565 ?
Cu1 N2 2.008(2) 2_657 ?
Cu1 N2 2.008(2) 5_667 ?
B1 B2 1.785(4) . ?
B1 B1 1.786(6) 6_565 ?
B1 B3 1.791(4) 5_566 ?
B1 B4 1.792(4) 5_566 ?
B1 B4 1.792(4) 6_565 ?
I2 B2 2.156(4) . ?
N2 C3 1.477(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
B2 B1 1.786(4) 6_565 ?
B2 B3 1.785(6) . ?
B2 B4 1.792(4) 6_565 ?
B2 B4 1.792(4) . ?
I3 B3 2.160(4) . ?
C3 C3 1.509(5) 2_657 ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
B3 B4 1.791(4) 6_565 ?
B3 B4 1.791(4) . ?
B3 B1 1.791(4) 5_566 ?
B3 B1 1.791(4) 2_556 ?
I4 B4 2.157(3) . ?
N4 C5 1.130(6) . ?
B4 B1 1.792(4) 5_566 ?
B4 B1 1.792(4) 6_565 ?
B4 B4 1.793(6) 2_556 ?
C5 C6 1.462(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
N2 Cu1 N2 95.95(13) . 6_565 ?
N2 Cu1 N2 84.05(13) . 2_657 ?
N2 Cu1 N2 180.00(9) 6_565 2_657 ?
N2 Cu1 N2 180.0 . 5_667 ?
N2 Cu1 N2 84.05(13) 6_565 5_667 ?
N2 Cu1 N2 95.95(13) 2_657 5_667 ?
B2 B1 B1 59.99(11) . 6_565 ?
B2 B1 B3 108.0(2) . 5_566 ?
B1 B1 B3 60.10(11) 6_565 5_566 ?
B2 B1 B4 108.1(2) . 5_566 ?
B1 B1 B4 108.17(13) 6_565 5_566 ?
B3 B1 B4 59.96(16) 5_566 5_566 ?
B2 B1 B4 60.10(16) . 6_565 ?
B1 B1 B4 108.17(13) 6_565 6_565 ?
B3 B1 B4 108.0(2) 5_566 6_565 ?
B4 B1 B4 60.04(18) 5_566 6_565 ?
B2 B1 I1 120.90(18) . . ?
B1 B1 I1 121.92(8) 6_565 . ?
B3 B1 I1 122.74(19) 5_566 . ?
B4 B1 I1 121.93(17) 5_566 . ?
B4 B1 I1 120.82(17) 6_565 . ?
C3 N2 Cu1 108.84(16) . . ?
C3 N2 H2A 109.9 . . ?
Cu1 N2 H2A 109.9 . . ?
C3 N2 H2B 109.9 . . ?
Cu1 N2 H2B 109.9 . . ?
H2A N2 H2B 108.3 . . ?
B1 B2 B1 60.0(2) . 6_565 ?
B1 B2 B3 108.2(2) . . ?
B1 B2 B3 108.2(2) 6_565 . ?
B1 B2 B4 60.13(15) . 6_565 ?
B1 B2 B4 108.2(2) 6_565 6_565 ?
B3 B2 B4 60.08(15) . 6_565 ?
B1 B2 B4 108.2(2) . . ?
B1 B2 B4 60.13(15) 6_565 . ?
B3 B2 B4 60.08(15) . . ?
B4 B2 B4 108.3(3) 6_565 . ?
B1 B2 I2 121.53(19) . . ?
B1 B2 I2 121.53(19) 6_565 . ?
B3 B2 I2 121.7(2) . . ?
B4 B2 I2 121.58(15) 6_565 . ?
B4 B2 I2 121.58(15) . . ?
N2 C3 C3 106.64(19) . 2_657 ?
N2 C3 H3A 110.4 . . ?
C3 C3 H3A 110.4 2_657 . ?
N2 C3 H3B 110.4 . . ?
C3 C3 H3B 110.4 2_657 . ?
H3A C3 H3B 108.6 . . ?
B2 B3 B4 60.13(15) . 6_565 ?
B2 B3 B4 60.13(15) . . ?
B4 B3 B4 108.4(3) 6_565 . ?
B2 B3 B1 108.0(2) . 5_566 ?
B4 B3 B1 108.0(2) 6_565 5_566 ?
B4 B3 B1 60.03(15) . 5_566 ?
B2 B3 B1 108.0(2) . 2_556 ?
B4 B3 B1 60.03(15) 6_565 2_556 ?
B4 B3 B1 108.0(2) . 2_556 ?
B1 B3 B1 59.8(2) 5_566 2_556 ?
B2 B3 I3 119.2(2) . . ?
B4 B3 I3 120.74(15) 6_565 . ?
B4 B3 I3 120.74(15) . . ?
B1 B3 I3 123.83(19) 5_566 . ?
B1 B3 I3 123.83(19) 2_556 . ?
B3 B4 B2 59.79(18) . . ?
B3 B4 B1 60.00(18) . 5_566 ?
B2 B4 B1 107.7(2) . 5_566 ?
B3 B4 B1 107.7(2) . 6_565 ?
B2 B4 B1 59.77(18) . 6_565 ?
B1 B4 B1 107.75(19) 5_566 6_565 ?
B3 B4 B4 107.99(19) . 2_556 ?
B2 B4 B4 107.80(19) . 2_556 ?
B1 B4 B4 59.99(17) 5_566 2_556 ?
B1 B4 B4 59.98(18) 6_565 2_556 ?
B3 B4 I4 120.82(18) . . ?
B2 B4 I4 122.87(18) . . ?
B1 B4 I4 120.31(17) 5_566 . ?
B1 B4 I4 123.49(17) 6_565 . ?
B4 B4 I4 121.73(8) 2_556 . ?
N4 C5 C6 178.6(6) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_refine_diff_density_max         0.799
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.117


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
####################################################################### 
# 
# 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_goz23
_database_code_depnum_ccdc_archive 'CCDC 1590192'
_audit_update_record             
;
2017-12-09 deposited with the CCDC.
2018-09-05 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         'B12 I12, 2(C15 H22 Fe N)'
_chemical_formula_sum            'C30 H44 B12 Fe2 I12 N2'
_chemical_formula_weight         2196.89

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Fe Fe 0.3463 0.8444 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.9499(4)
_cell_length_b                   12.0570(5)
_cell_length_c                   12.3471(4)
_cell_angle_alpha                61.3370(10)
_cell_angle_beta                 69.0300(10)
_cell_angle_gamma                81.2370(10)
_cell_volume                     1335.24(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    20439
_cell_measurement_theta_min      1.925
_cell_measurement_theta_max      28.463

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.732
_exptl_crystal_F_000             986
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    7.507
_shelx_estimated_absorpt_T_min   0.315
_shelx_estimated_absorpt_T_max   0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.243
_exptl_absorpt_correction_T_max  0.472
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS micro-focus'
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       '1 deg. φ and ω scans'
_diffrn_detector_area_resol_mean 1.75
_diffrn_reflns_number            20439
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         28.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6683
_reflns_number_gt                6307
_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       'Apex2, Bruker-AXS'
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_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)+2.4646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6683
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0509
_refine_ls_wR_factor_gt          0.0499
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
I1 I 0.36084(2) 0.81650(2) 0.49638(2) 0.01231(5) Uani 1 1 d . . . . .
Fe1 Fe -0.09948(4) -0.13795(4) 0.77605(4) 0.00980(9) Uani 1 1 d . . . . .
B1 B 0.4390(3) 0.6396(3) 0.4980(3) 0.0090(6) Uani 1 1 d . . . . .
I2 I 0.16267(2) 0.59041(2) 0.45037(2) 0.01272(5) Uani 1 1 d . . . . .
B2 B 0.3522(3) 0.5419(3) 0.4758(3) 0.0096(6) Uani 1 1 d . . . . .
I3 I 0.20784(2) 0.47953(2) 0.80050(2) 0.01253(5) Uani 1 1 d . . . . .
B3 B 0.3709(3) 0.4897(3) 0.6320(3) 0.0096(6) Uani 1 1 d . . . . .
I4 I 0.56943(2) 0.59129(2) 0.73359(2) 0.01366(5) Uani 1 1 d . . . . .
B4 B 0.5299(3) 0.5387(3) 0.6043(3) 0.0093(6) Uani 1 1 d . . . . .
I5 I 0.75228(2) 0.77044(2) 0.34857(2) 0.01297(5) Uani 1 1 d . . . . .
B5 B 0.6108(3) 0.6196(3) 0.4313(3) 0.0093(6) Uani 1 1 d . . . . .
I6 I 0.50369(2) 0.77865(2) 0.16365(2) 0.01313(5) Uani 1 1 d . . . . .
B6 B 0.5006(3) 0.6222(3) 0.3521(3) 0.0094(6) Uani 1 1 d . . . . .
C7 C -0.1410(4) -0.1329(4) 0.6252(3) 0.0211(7) Uani 1 1 d . . . . .
H7 H -0.1249 -0.0592 0.5362 0.025 Uiso 1 1 calc R U . . .
C8 C -0.2569(3) -0.1575(3) 0.7343(3) 0.0182(7) Uani 1 1 d . . . . .
H8 H -0.3366 -0.1044 0.7355 0.022 Uiso 1 1 calc R U . . .
C9 C -0.2399(3) -0.2705(3) 0.8409(3) 0.0166(7) Uani 1 1 d . . . . .
H9 H -0.3052 -0.3111 0.9307 0.020 Uiso 1 1 calc R U . . .
C10 C -0.1132(3) -0.3152(3) 0.7982(4) 0.0196(7) Uani 1 1 d . . . . .
H10 H -0.0738 -0.3930 0.8530 0.023 Uiso 1 1 calc R U . . .
C11 C -0.0516(3) -0.2303(4) 0.6649(4) 0.0215(7) Uani 1 1 d . . . . .
H11 H 0.0382 -0.2378 0.6089 0.026 Uiso 1 1 calc R U . . .
C12 C -0.0460(3) 0.0416(3) 0.7212(3) 0.0175(7) Uani 1 1 d . . . . .
H12 H -0.0480 0.1185 0.6388 0.021 Uiso 1 1 calc R U . . .
C13 C -0.1511(3) -0.0061(3) 0.8412(3) 0.0168(7) Uani 1 1 d . . . . .
H13 H -0.2392 0.0321 0.8583 0.020 Uiso 1 1 calc R U . . .
C14 C -0.1089(3) -0.1184(3) 0.9339(3) 0.0129(6) Uani 1 1 d . . . . .
H14 H -0.1621 -0.1724 1.0268 0.016 Uiso 1 1 calc R U . . .
C15 C 0.0225(3) -0.1405(3) 0.8680(3) 0.0106(6) Uani 1 1 d . . . . .
C16 C 0.0613(3) -0.0407(3) 0.7364(3) 0.0137(6) Uani 1 1 d . . . . .
H16 H 0.1477 -0.0314 0.6672 0.016 Uiso 1 1 calc R U . . .
C17 C 0.1044(3) -0.2515(3) 0.9202(3) 0.0113(6) Uani 1 1 d . . . . .
H17A H 0.1683 -0.2630 0.8460 0.014 Uiso 1 1 calc R U . . .
H17B H 0.0472 -0.3282 0.9769 0.014 Uiso 1 1 calc R U . . .
N18 N 0.1789(3) -0.2400(2) 0.9982(3) 0.0122(5) Uani 1 1 d . . . . .
C19 C 0.0823(3) -0.2335(3) 1.1172(3) 0.0193(7) Uani 1 1 d . . . . .
H19A H 0.0333 -0.1553 1.0903 0.029 Uiso 1 1 calc R U . . .
H19B H 0.1290 -0.2346 1.1721 0.029 Uiso 1 1 calc R U . . .
H19C H 0.0215 -0.3064 1.1668 0.029 Uiso 1 1 calc R U . . .
C20 C 0.2576(4) -0.3564(3) 1.0421(4) 0.0207(7) Uani 1 1 d . . . . .
H20A H 0.3115 -0.3692 0.9665 0.031 Uiso 1 1 calc R U . . .
H20B H 0.1985 -0.4298 1.1054 0.031 Uiso 1 1 calc R U . . .
H20C H 0.3142 -0.3465 1.0831 0.031 Uiso 1 1 calc R U . . .
C21 C 0.2665(3) -0.1220(3) 0.9199(3) 0.0133(6) Uani 1 1 d . . . . .
H21A H 0.2123 -0.0473 0.8887 0.016 Uiso 1 1 calc R U . . .
H21B H 0.3029 -0.1140 0.9786 0.016 Uiso 1 1 calc R U . . .
C22 C 0.3779(3) -0.1203(3) 0.8042(4) 0.0218(7) Uani 1 1 d . . . . .
H22A H 0.3434 -0.1317 0.7469 0.033 Uiso 1 1 calc R U . . .
H22B H 0.4372 -0.1891 0.8345 0.033 Uiso 1 1 calc R U . . .
H22C H 0.4257 -0.0392 0.7557 0.033 Uiso 1 1 calc R U . . .


_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
I1 B1 2.168(3) . ?
Fe1 C15 2.028(3) . ?
Fe1 C13 2.031(3) . ?
Fe1 C14 2.037(3) . ?
Fe1 C7 2.041(3) . ?
Fe1 C8 2.042(3) . ?
Fe1 C11 2.042(3) . ?
Fe1 C10 2.042(3) . ?
Fe1 C16 2.043(3) . ?
Fe1 C12 2.045(3) . ?
Fe1 C9 2.049(3) . ?
B1 B6 1.786(5) . ?
B1 B2 1.790(5) . ?
B1 B3 1.793(5) . ?
B1 B5 1.795(5) . ?
B1 B4 1.797(5) . ?
I2 B2 2.160(3) . ?
B2 B6 1.787(5) . ?
B2 B4 1.793(5) 2_666 ?
B2 B5 1.795(5) 2_666 ?
B2 B3 1.799(5) . ?
I3 B3 2.167(3) . ?
B3 B5 1.784(5) 2_666 ?
B3 B4 1.787(5) . ?
B3 B6 1.791(5) 2_666 ?
I4 B4 2.164(3) . ?
B4 B5 1.792(5) . ?
B4 B2 1.793(5) 2_666 ?
B4 B6 1.798(5) 2_666 ?
I5 B5 2.167(3) . ?
B5 B3 1.784(5) 2_666 ?
B5 B6 1.794(5) . ?
B5 B2 1.795(5) 2_666 ?
I6 B6 2.174(3) . ?
B6 B3 1.791(5) 2_666 ?
B6 B4 1.798(5) 2_666 ?
C7 C11 1.421(5) . ?
C7 C8 1.422(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.414(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.419(5) . ?
C9 H9 1.0000 . ?
C10 C11 1.418(5) . ?
C10 H10 1.0000 . ?
C11 H11 1.0000 . ?
C12 C13 1.420(5) . ?
C12 C16 1.422(5) . ?
C12 H12 1.0000 . ?
C13 C14 1.434(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.434(4) . ?
C14 H14 1.0000 . ?
C15 C16 1.433(4) . ?
C15 C17 1.494(4) . ?
C16 H16 1.0000 . ?
C17 N18 1.529(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N18 C20 1.497(4) . ?
N18 C19 1.502(4) . ?
N18 C21 1.520(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.504(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
C15 Fe1 C13 69.46(13) . . ?
C15 Fe1 C14 41.32(12) . . ?
C13 Fe1 C14 41.29(13) . . ?
C15 Fe1 C7 154.06(14) . . ?
C13 Fe1 C7 125.56(15) . . ?
C14 Fe1 C7 163.40(14) . . ?
C15 Fe1 C8 164.36(13) . . ?
C13 Fe1 C8 105.22(14) . . ?
C14 Fe1 C8 125.24(14) . . ?
C7 Fe1 C8 40.75(14) . . ?
C15 Fe1 C11 120.17(14) . . ?
C13 Fe1 C11 164.48(15) . . ?
C14 Fe1 C11 153.80(15) . . ?
C7 Fe1 C11 40.72(15) . . ?
C8 Fe1 C11 68.63(14) . . ?
C15 Fe1 C10 109.11(14) . . ?
C13 Fe1 C10 151.95(14) . . ?
C14 Fe1 C10 118.85(14) . . ?
C7 Fe1 C10 68.22(15) . . ?
C8 Fe1 C10 68.27(14) . . ?
C11 Fe1 C10 40.64(15) . . ?
C15 Fe1 C16 41.22(12) . . ?
C13 Fe1 C16 68.99(13) . . ?
C14 Fe1 C16 69.30(13) . . ?
C7 Fe1 C16 119.24(13) . . ?
C8 Fe1 C16 152.10(13) . . ?
C11 Fe1 C16 109.36(14) . . ?
C10 Fe1 C16 129.42(14) . . ?
C15 Fe1 C12 68.99(13) . . ?
C13 Fe1 C12 40.76(14) . . ?
C14 Fe1 C12 68.96(13) . . ?
C7 Fe1 C12 107.43(14) . . ?
C8 Fe1 C12 117.21(14) . . ?
C11 Fe1 C12 128.10(15) . . ?
C10 Fe1 C12 166.80(15) . . ?
C16 Fe1 C12 40.70(13) . . ?
C15 Fe1 C9 127.65(13) . . ?
C13 Fe1 C9 116.77(14) . . ?
C14 Fe1 C9 106.60(13) . . ?
C7 Fe1 C9 68.21(14) . . ?
C8 Fe1 C9 40.44(14) . . ?
C11 Fe1 C9 68.44(14) . . ?
C10 Fe1 C9 40.60(14) . . ?
C16 Fe1 C9 166.82(14) . . ?
C12 Fe1 C9 150.86(14) . . ?
B6 B1 B2 59.96(19) . . ?
B6 B1 B3 108.0(2) . . ?
B2 B1 B3 60.28(19) . . ?
B6 B1 B5 60.11(19) . . ?
B2 B1 B5 107.9(2) . . ?
B3 B1 B5 107.4(2) . . ?
B6 B1 B4 108.2(2) . . ?
B2 B1 B4 108.2(2) . . ?
B3 B1 B4 59.68(18) . . ?
B5 B1 B4 59.85(19) . . ?
B6 B1 I1 121.7(2) . . ?
B2 B1 I1 121.5(2) . . ?
B3 B1 I1 121.8(2) . . ?
B5 B1 I1 122.1(2) . . ?
B4 B1 I1 121.7(2) . . ?
B6 B2 B1 59.93(19) . . ?
B6 B2 B4 60.29(19) . 2_666 ?
B1 B2 B4 108.1(2) . 2_666 ?
B6 B2 B5 108.1(2) . 2_666 ?
B1 B2 B5 107.8(2) . 2_666 ?
B4 B2 B5 59.93(19) 2_666 2_666 ?
B6 B2 B3 107.8(2) . . ?
B1 B2 B3 59.97(19) . . ?
B4 B2 B3 107.5(2) 2_666 . ?
B5 B2 B3 59.53(19) 2_666 . ?
B6 B2 I2 123.1(2) . . ?
B1 B2 I2 122.3(2) . . ?
B4 B2 I2 122.1(2) 2_666 . ?
B5 B2 I2 120.5(2) 2_666 . ?
B3 B2 I2 121.0(2) . . ?
B5 B3 B4 108.5(2) 2_666 . ?
B5 B3 B6 60.23(19) 2_666 2_666 ?
B4 B3 B6 60.35(19) . 2_666 ?
B5 B3 B1 108.1(2) 2_666 . ?
B4 B3 B1 60.26(19) . . ?
B6 B3 B1 108.5(2) 2_666 . ?
B5 B3 B2 60.11(19) 2_666 . ?
B4 B3 B2 108.2(2) . . ?
B6 B3 B2 108.4(2) 2_666 . ?
B1 B3 B2 59.75(19) . . ?
B5 B3 I3 122.7(2) 2_666 . ?
B4 B3 I3 120.4(2) . . ?
B6 B3 I3 121.6(2) 2_666 . ?
B1 B3 I3 120.8(2) . . ?
B2 B3 I3 122.1(2) . . ?
B3 B4 B5 107.9(2) . . ?
B3 B4 B2 107.7(2) . 2_666 ?
B5 B4 B2 60.08(19) . 2_666 ?
B3 B4 B1 60.05(19) . . ?
B5 B4 B1 60.01(18) . . ?
B2 B4 B1 108.1(2) 2_666 . ?
B3 B4 B6 59.94(19) . 2_666 ?
B5 B4 B6 107.7(2) . 2_666 ?
B2 B4 B6 59.69(19) 2_666 2_666 ?
B1 B4 B6 108.0(2) . 2_666 ?
B3 B4 I4 122.5(2) . . ?
B5 B4 I4 120.8(2) . . ?
B2 B4 I4 121.6(2) 2_666 . ?
B1 B4 I4 121.1(2) . . ?
B6 B4 I4 122.8(2) 2_666 . ?
B3 B5 B4 108.2(2) 2_666 . ?
B3 B5 B6 60.07(19) 2_666 . ?
B4 B5 B6 108.1(2) . . ?
B3 B5 B2 60.36(19) 2_666 2_666 ?
B4 B5 B2 59.99(19) . 2_666 ?
B6 B5 B2 108.5(2) . 2_666 ?
B3 B5 B1 107.8(2) 2_666 . ?
B4 B5 B1 60.14(19) . . ?
B6 B5 B1 59.71(19) . . ?
B2 B5 B1 108.1(2) 2_666 . ?
B3 B5 I5 122.7(2) 2_666 . ?
B4 B5 I5 120.2(2) . . ?
B6 B5 I5 122.9(2) . . ?
B2 B5 I5 120.8(2) 2_666 . ?
B1 B5 I5 121.6(2) . . ?
B1 B6 B2 60.10(19) . . ?
B1 B6 B3 107.9(2) . 2_666 ?
B2 B6 B3 107.8(2) . 2_666 ?
B1 B6 B5 60.18(19) . . ?
B2 B6 B5 108.1(2) . . ?
B3 B6 B5 59.70(19) 2_666 . ?
B1 B6 B4 108.0(2) . 2_666 ?
B2 B6 B4 60.02(19) . 2_666 ?
B3 B6 B4 59.72(19) 2_666 2_666 ?
B5 B6 B4 107.6(2) . 2_666 ?
B1 B6 I6 121.6(2) . . ?
B2 B6 I6 122.2(2) . . ?
B3 B6 I6 121.6(2) 2_666 . ?
B5 B6 I6 121.2(2) . . ?
B4 B6 I6 122.3(2) 2_666 . ?
C11 C7 C8 108.2(3) . . ?
C11 C7 Fe1 69.7(2) . . ?
C8 C7 Fe1 69.66(19) . . ?
C11 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 125.9 . . ?
C9 C8 C7 108.0(3) . . ?
C9 C8 Fe1 70.06(19) . . ?
C7 C8 Fe1 69.59(19) . . ?
C9 C8 H8 126.0 . . ?
C7 C8 H8 126.0 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C10 108.0(3) . . ?
C8 C9 Fe1 69.50(18) . . ?
C10 C9 Fe1 69.44(19) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.0 . . ?
C11 C10 C9 108.4(3) . . ?
C11 C10 Fe1 69.68(19) . . ?
C9 C10 Fe1 69.97(19) . . ?
C11 C10 H10 125.8 . . ?
C9 C10 H10 125.8 . . ?
Fe1 C10 H10 125.8 . . ?
C10 C11 C7 107.5(3) . . ?
C10 C11 Fe1 69.69(19) . . ?
C7 C11 Fe1 69.6(2) . . ?
C10 C11 H11 126.2 . . ?
C7 C11 H11 126.2 . . ?
Fe1 C11 H11 126.2 . . ?
C13 C12 C16 108.6(3) . . ?
C13 C12 Fe1 69.07(19) . . ?
C16 C12 Fe1 69.58(18) . . ?
C13 C12 H12 125.7 . . ?
C16 C12 H12 125.7 . . ?
Fe1 C12 H12 125.7 . . ?
C12 C13 C14 108.2(3) . . ?
C12 C13 Fe1 70.17(19) . . ?
C14 C13 Fe1 69.61(18) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
Fe1 C13 H13 125.9 . . ?
C13 C14 C15 107.4(3) . . ?
C13 C14 Fe1 69.11(18) . . ?
C15 C14 Fe1 69.01(17) . . ?
C13 C14 H14 126.3 . . ?
C15 C14 H14 126.3 . . ?
Fe1 C14 H14 126.3 . . ?
C16 C15 C14 108.0(3) . . ?
C16 C15 C17 124.3(3) . . ?
C14 C15 C17 127.5(3) . . ?
C16 C15 Fe1 69.95(17) . . ?
C14 C15 Fe1 69.67(18) . . ?
C17 C15 Fe1 122.5(2) . . ?
C12 C16 C15 107.8(3) . . ?
C12 C16 Fe1 69.72(18) . . ?
C15 C16 Fe1 68.83(17) . . ?
C12 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
Fe1 C16 H16 126.1 . . ?
C15 C17 N18 114.3(3) . . ?
C15 C17 H17A 108.7 . . ?
N18 C17 H17A 108.7 . . ?
C15 C17 H17B 108.7 . . ?
N18 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C20 N18 C19 108.4(3) . . ?
C20 N18 C21 110.7(2) . . ?
C19 N18 C21 108.0(2) . . ?
C20 N18 C17 108.2(2) . . ?
C19 N18 C17 109.0(2) . . ?
C21 N18 C17 112.4(2) . . ?
N18 C19 H19A 109.5 . . ?
N18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N18 C20 H20A 109.5 . . ?
N18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N18 114.6(3) . . ?
C22 C21 H21A 108.6 . . ?
N18 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
N18 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B3 B1 B2 B6 -137.9(2) . . . . ?
B5 B1 B2 B6 -37.6(2) . . . . ?
B4 B1 B2 B6 -100.9(2) . . . . ?
I1 B1 B2 B6 111.0(2) . . . . ?
B6 B1 B2 B4 37.7(2) . . . 2_666 ?
B3 B1 B2 B4 -100.1(2) . . . 2_666 ?
B5 B1 B2 B4 0.1(3) . . . 2_666 ?
B4 B1 B2 B4 -63.2(3) . . . 2_666 ?
I1 B1 B2 B4 148.7(2) . . . 2_666 ?
B6 B1 B2 B5 101.0(3) . . . 2_666 ?
B3 B1 B2 B5 -36.8(2) . . . 2_666 ?
B5 B1 B2 B5 63.4(3) . . . 2_666 ?
B4 B1 B2 B5 0.1(3) . . . 2_666 ?
I1 B1 B2 B5 -148.0(2) . . . 2_666 ?
B6 B1 B2 B3 137.9(2) . . . . ?
B5 B1 B2 B3 100.3(2) . . . . ?
B4 B1 B2 B3 37.0(2) . . . . ?
I1 B1 B2 B3 -111.2(2) . . . . ?
B6 B1 B2 I2 -112.4(3) . . . . ?
B3 B1 B2 I2 109.7(3) . . . . ?
B5 B1 B2 I2 -150.0(2) . . . . ?
B4 B1 B2 I2 146.7(2) . . . . ?
I1 B1 B2 I2 -1.5(3) . . . . ?
B6 B1 B3 B5 -0.5(3) . . . 2_666 ?
B2 B1 B3 B5 37.1(2) . . . 2_666 ?
B5 B1 B3 B5 -63.9(3) . . . 2_666 ?
B4 B1 B3 B5 -101.4(3) . . . 2_666 ?
I1 B1 B3 B5 147.9(2) . . . 2_666 ?
B6 B1 B3 B4 100.9(3) . . . . ?
B2 B1 B3 B4 138.6(2) . . . . ?
B5 B1 B3 B4 37.5(2) . . . . ?
I1 B1 B3 B4 -110.7(3) . . . . ?
B6 B1 B3 B6 63.3(3) . . . 2_666 ?
B2 B1 B3 B6 100.9(3) . . . 2_666 ?
B5 B1 B3 B6 -0.1(3) . . . 2_666 ?
B4 B1 B3 B6 -37.6(2) . . . 2_666 ?
I1 B1 B3 B6 -148.3(2) . . . 2_666 ?
B6 B1 B3 B2 -37.6(2) . . . . ?
B5 B1 B3 B2 -101.1(3) . . . . ?
B4 B1 B3 B2 -138.6(2) . . . . ?
I1 B1 B3 B2 110.8(3) . . . . ?
B6 B1 B3 I3 -149.3(2) . . . . ?
B2 B1 B3 I3 -111.6(3) . . . . ?
B5 B1 B3 I3 147.3(2) . . . . ?
B4 B1 B3 I3 109.8(3) . . . . ?
I1 B1 B3 I3 -0.9(3) . . . . ?
B6 B2 B3 B5 -101.0(3) . . . 2_666 ?
B1 B2 B3 B5 -138.5(2) . . . 2_666 ?
B4 B2 B3 B5 -37.4(2) 2_666 . . 2_666 ?
I2 B2 B3 B5 109.5(2) . . . 2_666 ?
B6 B2 B3 B4 0.3(3) . . . . ?
B1 B2 B3 B4 -37.2(2) . . . . ?
B4 B2 B3 B4 63.9(3) 2_666 . . . ?
B5 B2 B3 B4 101.3(3) 2_666 . . . ?
I2 B2 B3 B4 -149.1(2) . . . . ?
B6 B2 B3 B6 -63.6(3) . . . 2_666 ?
B1 B2 B3 B6 -101.1(2) . . . 2_666 ?
B4 B2 B3 B6 0.0(3) 2_666 . . 2_666 ?
B5 B2 B3 B6 37.4(2) 2_666 . . 2_666 ?
I2 B2 B3 B6 146.9(2) . . . 2_666 ?
B6 B2 B3 B1 37.6(2) . . . . ?
B4 B2 B3 B1 101.2(2) 2_666 . . . ?
B5 B2 B3 B1 138.5(2) 2_666 . . . ?
I2 B2 B3 B1 -111.9(3) . . . . ?
B6 B2 B3 I3 147.0(2) . . . . ?
B1 B2 B3 I3 109.5(3) . . . . ?
B4 B2 B3 I3 -149.4(2) 2_666 . . . ?
B5 B2 B3 I3 -112.0(2) 2_666 . . . ?
I2 B2 B3 I3 -2.5(3) . . . . ?
B5 B3 B4 B5 63.0(3) 2_666 . . . ?
B6 B3 B4 B5 100.6(3) 2_666 . . . ?
B1 B3 B4 B5 -37.7(2) . . . . ?
B2 B3 B4 B5 -0.7(3) . . . . ?
I3 B3 B4 B5 -148.0(2) . . . . ?
B5 B3 B4 B2 -0.4(3) 2_666 . . 2_666 ?
B6 B3 B4 B2 37.1(2) 2_666 . . 2_666 ?
B1 B3 B4 B2 -101.1(2) . . . 2_666 ?
B2 B3 B4 B2 -64.1(3) . . . 2_666 ?
I3 B3 B4 B2 148.6(2) . . . 2_666 ?
B5 B3 B4 B1 100.7(3) 2_666 . . . ?
B6 B3 B4 B1 138.2(2) 2_666 . . . ?
B2 B3 B4 B1 37.0(2) . . . . ?
I3 B3 B4 B1 -110.3(2) . . . . ?
B5 B3 B4 B6 -37.5(2) 2_666 . . 2_666 ?
B1 B3 B4 B6 -138.2(2) . . . 2_666 ?
B2 B3 B4 B6 -101.2(3) . . . 2_666 ?
I3 B3 B4 B6 111.4(2) . . . 2_666 ?
B5 B3 B4 I4 -149.4(2) 2_666 . . . ?
B6 B3 B4 I4 -111.9(3) 2_666 . . . ?
B1 B3 B4 I4 109.9(3) . . . . ?
B2 B3 B4 I4 146.9(2) . . . . ?
I3 B3 B4 I4 -0.4(3) . . . . ?
B6 B1 B4 B3 -100.7(2) . . . . ?
B2 B1 B4 B3 -37.2(2) . . . . ?
B5 B1 B4 B3 -137.8(2) . . . . ?
I1 B1 B4 B3 110.9(2) . . . . ?
B6 B1 B4 B5 37.1(2) . . . . ?
B2 B1 B4 B5 100.6(3) . . . . ?
B3 B1 B4 B5 137.8(2) . . . . ?
I1 B1 B4 B5 -111.3(2) . . . . ?
B6 B1 B4 B2 -0.2(3) . . . 2_666 ?
B2 B1 B4 B2 63.2(3) . . . 2_666 ?
B3 B1 B4 B2 100.4(2) . . . 2_666 ?
B5 B1 B4 B2 -37.4(2) . . . 2_666 ?
I1 B1 B4 B2 -148.7(2) . . . 2_666 ?
B6 B1 B4 B6 -63.4(3) . . . 2_666 ?
B2 B1 B4 B6 0.1(3) . . . 2_666 ?
B3 B1 B4 B6 37.3(2) . . . 2_666 ?
B5 B1 B4 B6 -100.5(3) . . . 2_666 ?
I1 B1 B4 B6 148.2(2) . . . 2_666 ?
B6 B1 B4 I4 147.2(2) . . . . ?
B2 B1 B4 I4 -149.4(2) . . . . ?
B3 B1 B4 I4 -112.2(2) . . . . ?
B5 B1 B4 I4 110.0(2) . . . . ?
I1 B1 B4 I4 -1.3(3) . . . . ?
B3 B4 B5 B3 -62.8(3) . . . 2_666 ?
B2 B4 B5 B3 37.7(2) 2_666 . . 2_666 ?
B1 B4 B5 B3 -100.5(2) . . . 2_666 ?
B6 B4 B5 B3 0.5(3) 2_666 . . 2_666 ?
I4 B4 B5 B3 148.9(2) . . . 2_666 ?
B3 B4 B5 B6 0.7(3) . . . . ?
B2 B4 B5 B6 101.3(3) 2_666 . . . ?
B1 B4 B5 B6 -36.9(2) . . . . ?
B6 B4 B5 B6 64.0(3) 2_666 . . . ?
I4 B4 B5 B6 -147.5(2) . . . . ?
B3 B4 B5 B2 -100.6(2) . . . 2_666 ?
B1 B4 B5 B2 -138.3(2) . . . 2_666 ?
B6 B4 B5 B2 -37.3(2) 2_666 . . 2_666 ?
I4 B4 B5 B2 111.2(3) . . . 2_666 ?
B3 B4 B5 B1 37.7(2) . . . . ?
B2 B4 B5 B1 138.3(2) 2_666 . . . ?
B6 B4 B5 B1 101.0(2) 2_666 . . . ?
I4 B4 B5 B1 -110.5(2) . . . . ?
B3 B4 B5 I5 149.1(2) . . . . ?
B2 B4 B5 I5 -110.4(2) 2_666 . . . ?
B1 B4 B5 I5 111.4(2) . . . . ?
B6 B4 B5 I5 -147.6(2) 2_666 . . . ?
I4 B4 B5 I5 0.8(3) . . . . ?
B6 B1 B5 B3 -37.4(2) . . . 2_666 ?
B2 B1 B5 B3 0.1(3) . . . 2_666 ?
B3 B1 B5 B3 63.8(3) . . . 2_666 ?
B4 B1 B5 B3 101.2(2) . . . 2_666 ?
I1 B1 B5 B3 -148.2(2) . . . 2_666 ?
B6 B1 B5 B4 -138.6(2) . . . . ?
B2 B1 B5 B4 -101.0(2) . . . . ?
B3 B1 B5 B4 -37.4(2) . . . . ?
I1 B1 B5 B4 110.6(3) . . . . ?
B2 B1 B5 B6 37.6(2) . . . . ?
B3 B1 B5 B6 101.2(2) . . . . ?
B4 B1 B5 B6 138.6(2) . . . . ?
I1 B1 B5 B6 -110.8(3) . . . . ?
B6 B1 B5 B2 -101.2(3) . . . 2_666 ?
B2 B1 B5 B2 -63.7(3) . . . 2_666 ?
B3 B1 B5 B2 -0.1(3) . . . 2_666 ?
B4 B1 B5 B2 37.4(2) . . . 2_666 ?
I1 B1 B5 B2 148.0(2) . . . 2_666 ?
B6 B1 B5 I5 112.3(3) . . . . ?
B2 B1 B5 I5 149.8(2) . . . . ?
B3 B1 B5 I5 -146.6(2) . . . . ?
B4 B1 B5 I5 -109.2(3) . . . . ?
I1 B1 B5 I5 1.5(3) . . . . ?
B3 B1 B6 B2 37.8(2) . . . . ?
B5 B1 B6 B2 137.9(2) . . . . ?
B4 B1 B6 B2 100.9(2) . . . . ?
I1 B1 B6 B2 -110.6(2) . . . . ?
B2 B1 B6 B3 -100.7(2) . . . 2_666 ?
B3 B1 B6 B3 -62.9(3) . . . 2_666 ?
B5 B1 B6 B3 37.3(2) . . . 2_666 ?
B4 B1 B6 B3 0.2(3) . . . 2_666 ?
I1 B1 B6 B3 148.7(2) . . . 2_666 ?
B2 B1 B6 B5 -137.9(2) . . . . ?
B3 B1 B6 B5 -100.2(2) . . . . ?
B4 B1 B6 B5 -37.0(2) . . . . ?
I1 B1 B6 B5 111.4(2) . . . . ?
B2 B1 B6 B4 -37.6(2) . . . 2_666 ?
B3 B1 B6 B4 0.2(3) . . . 2_666 ?
B5 B1 B6 B4 100.4(2) . . . 2_666 ?
B4 B1 B6 B4 63.3(3) . . . 2_666 ?
I1 B1 B6 B4 -148.2(2) . . . 2_666 ?
B2 B1 B6 I6 111.7(3) . . . . ?
B3 B1 B6 I6 149.4(2) . . . . ?
B5 B1 B6 I6 -110.4(2) . . . . ?
B4 B1 B6 I6 -147.4(2) . . . . ?
I1 B1 B6 I6 1.0(3) . . . . ?
B4 B2 B6 B1 -138.0(2) 2_666 . . . ?
B5 B2 B6 B1 -100.5(3) 2_666 . . . ?
B3 B2 B6 B1 -37.6(2) . . . . ?
I2 B2 B6 B1 111.1(3) . . . . ?
B1 B2 B6 B3 100.8(3) . . . 2_666 ?
B4 B2 B6 B3 -37.2(2) 2_666 . . 2_666 ?
B5 B2 B6 B3 0.3(3) 2_666 . . 2_666 ?
B3 B2 B6 B3 63.2(3) . . . 2_666 ?
I2 B2 B6 B3 -148.1(2) . . . 2_666 ?
B1 B2 B6 B5 37.7(2) . . . . ?
B4 B2 B6 B5 -100.3(2) 2_666 . . . ?
B5 B2 B6 B5 -62.8(3) 2_666 . . . ?
B3 B2 B6 B5 0.1(3) . . . . ?
I2 B2 B6 B5 148.8(2) . . . . ?
B1 B2 B6 B4 138.0(2) . . . 2_666 ?
B5 B2 B6 B4 37.5(2) 2_666 . . 2_666 ?
B3 B2 B6 B4 100.4(3) . . . 2_666 ?
I2 B2 B6 B4 -110.9(3) . . . 2_666 ?
B1 B2 B6 I6 -110.6(3) . . . . ?
B4 B2 B6 I6 111.5(3) 2_666 . . . ?
B5 B2 B6 I6 149.0(2) 2_666 . . . ?
B3 B2 B6 I6 -148.1(2) . . . . ?
I2 B2 B6 I6 0.5(4) . . . . ?
B3 B5 B6 B1 138.1(2) 2_666 . . . ?
B4 B5 B6 B1 37.1(2) . . . . ?
B2 B5 B6 B1 100.7(2) 2_666 . . . ?
I5 B5 B6 B1 -110.2(3) . . . . ?
B3 B5 B6 B2 100.5(2) 2_666 . . . ?
B4 B5 B6 B2 -0.5(3) . . . . ?
B2 B5 B6 B2 63.0(3) 2_666 . . . ?
B1 B5 B6 B2 -37.7(2) . . . . ?
I5 B5 B6 B2 -147.8(2) . . . . ?
B4 B5 B6 B3 -101.0(2) . . . 2_666 ?
B2 B5 B6 B3 -37.5(2) 2_666 . . 2_666 ?
B1 B5 B6 B3 -138.1(2) . . . 2_666 ?
I5 B5 B6 B3 111.7(3) . . . 2_666 ?
B3 B5 B6 B4 37.1(2) 2_666 . . 2_666 ?
B4 B5 B6 B4 -63.9(3) . . . 2_666 ?
B2 B5 B6 B4 -0.4(3) 2_666 . . 2_666 ?
B1 B5 B6 B4 -101.0(2) . . . 2_666 ?
I5 B5 B6 B4 148.8(2) . . . 2_666 ?
B3 B5 B6 I6 -110.9(2) 2_666 . . . ?
B4 B5 B6 I6 148.1(2) . . . . ?
B2 B5 B6 I6 -148.3(2) 2_666 . . . ?
B1 B5 B6 I6 111.0(2) . . . . ?
I5 B5 B6 I6 0.8(4) . . . . ?
C11 C7 C8 C9 -0.6(4) . . . . ?
Fe1 C7 C8 C9 -59.8(2) . . . . ?
C11 C7 C8 Fe1 59.2(2) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
Fe1 C8 C9 C10 -59.0(2) . . . . ?
C7 C8 C9 Fe1 59.5(2) . . . . ?
C8 C9 C10 C11 -0.3(4) . . . . ?
Fe1 C9 C10 C11 -59.3(2) . . . . ?
C8 C9 C10 Fe1 59.0(2) . . . . ?
C9 C10 C11 C7 -0.1(4) . . . . ?
Fe1 C10 C11 C7 -59.6(2) . . . . ?
C9 C10 C11 Fe1 59.5(2) . . . . ?
C8 C7 C11 C10 0.4(4) . . . . ?
Fe1 C7 C11 C10 59.6(2) . . . . ?
C8 C7 C11 Fe1 -59.2(2) . . . . ?
C16 C12 C13 C14 1.0(4) . . . . ?
Fe1 C12 C13 C14 59.5(2) . . . . ?
C16 C12 C13 Fe1 -58.5(2) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
Fe1 C13 C14 C15 58.5(2) . . . . ?
C12 C13 C14 Fe1 -59.8(2) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
Fe1 C14 C15 C16 59.7(2) . . . . ?
C13 C14 C15 C17 -174.6(3) . . . . ?
Fe1 C14 C15 C17 -116.0(3) . . . . ?
C13 C14 C15 Fe1 -58.6(2) . . . . ?
C13 C12 C16 C15 -0.3(4) . . . . ?
Fe1 C12 C16 C15 -58.5(2) . . . . ?
C13 C12 C16 Fe1 58.2(2) . . . . ?
C14 C15 C16 C12 -0.5(4) . . . . ?
C17 C15 C16 C12 175.3(3) . . . . ?
Fe1 C15 C16 C12 59.0(2) . . . . ?
C14 C15 C16 Fe1 -59.5(2) . . . . ?
C17 C15 C16 Fe1 116.3(3) . . . . ?
C16 C15 C17 N18 99.3(3) . . . . ?
C14 C15 C17 N18 -85.8(4) . . . . ?
Fe1 C15 C17 N18 -174.02(19) . . . . ?
C15 C17 N18 C20 -179.1(3) . . . . ?
C15 C17 N18 C19 63.1(3) . . . . ?
C15 C17 N18 C21 -56.6(3) . . . . ?
C20 N18 C21 C22 55.5(4) . . . . ?
C19 N18 C21 C22 174.1(3) . . . . ?
C17 N18 C21 C22 -65.6(3) . . . . ?

_refine_diff_density_max         0.883
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.160


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
