# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_ma293
_database_code_depnum_ccdc_archive 'CCDC 1486956'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"7-Chloro-4-[2-(N'-substituted aminomethyl)-N-ferrocenylmethyl-(aminopropyl)trimethylsilane]quinoline  "
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H34 Cl Fe N3 Si'
_chemical_formula_weight         519.96

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'

_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                   6.6872(6)
_cell_length_b                   7.7098(7)
_cell_length_c                   25.388(2)
_cell_angle_alpha                92.4700(10)
_cell_angle_beta                 94.337(2)
_cell_angle_gamma                95.214(2)
_cell_volume                     1298.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    27820
_cell_measurement_theta_min      1.66
_cell_measurement_theta_max      27.20

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   0.919
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.750
_shelx_estimated_absorpt_T_min   0.785
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27820
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.611
_diffrn_reflns_theta_max         27.203
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5756
_reflns_number_gt                4992
_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       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0356P)²+0.6319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5756
_refine_ls_number_parameters     309
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0778
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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 0.28378(3) 0.82539(3) 0.07864(2) 0.01839(8) Uani 1 1 d . . . . .
Cl1 Cl 0.14056(10) 1.79612(8) 0.39541(2) 0.05110(16) Uani 1 1 d . . . . .
Si1 Si 0.81210(9) 1.23187(8) 0.41646(2) 0.03446(14) Uani 1 1 d . . . . .
N1 N -0.3200(2) 1.5667(2) 0.23493(7) 0.0324(4) Uani 1 1 d . . . . .
N2 N 0.1111(2) 1.25124(19) 0.17941(6) 0.0231(3) Uani 1 1 d D . . . .
H2N H 0.197(3) 1.204(3) 0.2061(6) 0.037(6) Uiso 1 1 d D . . . .
N3 N 0.3252(2) 1.0064(2) 0.24701(6) 0.0277(3) Uani 1 1 d D . . . .
H3N H 0.255(3) 0.966(3) 0.2762(7) 0.049(7) Uiso 1 1 d D . . . .
C1 C 0.0156(2) 1.4601(2) 0.24420(7) 0.0204(3) Uani 1 1 d . . . . .
C2 C 0.2038(3) 1.4705(2) 0.27361(7) 0.0255(4) Uani 1 1 d . . . . .
H2 H 0.3062 1.4043 0.2617 0.031 Uiso 1 1 calc R U . . .
C3 C 0.2421(3) 1.5740(3) 0.31900(7) 0.0313(4) Uani 1 1 d . . . . .
H3 H 0.3702 1.5809 0.3383 0.038 Uiso 1 1 calc R U . . .
C4 C 0.0903(3) 1.6695(2) 0.33657(7) 0.0319(4) Uani 1 1 d . . . . .
C5 C -0.0931(3) 1.6664(2) 0.30912(8) 0.0319(4) Uani 1 1 d . . . . .
H5 H -0.1929 1.7339 0.3219 0.038 Uiso 1 1 calc R U . . .
C6 C -0.1347(3) 1.5625(2) 0.26149(7) 0.0252(4) Uani 1 1 d . . . . .
C7 C -0.3526(3) 1.4688(2) 0.19076(8) 0.0301(4) Uani 1 1 d . . . . .
H7 H -0.4790 1.4723 0.1712 0.036 Uiso 1 1 calc R U . . .
C8 C -0.2182(3) 1.3603(2) 0.16997(7) 0.0244(4) Uani 1 1 d . . . . .
H8 H -0.2549 1.2933 0.1378 0.029 Uiso 1 1 calc R U . . .
C9 C -0.0314(2) 1.3513(2) 0.19658(7) 0.0203(3) Uani 1 1 d . . . . .
C10 C 0.0666(3) 1.1310(2) 0.13292(7) 0.0231(4) Uani 1 1 d . . . . .
H10A H 0.0151 1.1944 0.1024 0.028 Uiso 1 1 calc R U . . .
H10B H -0.0379 1.0376 0.1401 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2558(2) 1.0533(2) 0.12044(6) 0.0193(3) Uani 1 1 d . . . . .
C12 C 0.3574(2) 0.9360(2) 0.15301(6) 0.0200(3) Uani 1 1 d . . . . .
C13 C 0.5344(2) 0.8983(2) 0.12855(7) 0.0226(4) Uani 1 1 d . . . . .
H13 H 0.6313 0.8249 0.1418 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5418(3) 0.9889(2) 0.08097(7) 0.0236(4) Uani 1 1 d . . . . .
H14 H 0.6427 0.9852 0.0567 0.028 Uiso 1 1 calc R U . . .
C15 C 0.3706(3) 1.0863(2) 0.07631(6) 0.0215(3) Uani 1 1 d . . . . .
H15 H 0.3386 1.1603 0.0486 0.026 Uiso 1 1 calc R U . . .
C16 C 0.0094(3) 0.6868(3) 0.06661(10) 0.0450(6) Uani 1 1 d . . . . .
H16 H -0.1090 0.7131 0.0826 0.054 Uiso 1 1 calc R U . . .
C17 C 0.1527(4) 0.5806(3) 0.08693(8) 0.0412(5) Uani 1 1 d . . . . .
H17 H 0.1493 0.5225 0.1191 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3017(3) 0.5755(2) 0.05132(9) 0.0390(5) Uani 1 1 d . . . . .
H18 H 0.4174 0.5129 0.0552 0.047 Uiso 1 1 calc R U . . .
C19 C 0.2518(3) 0.6780(3) 0.00914(8) 0.0388(5) Uani 1 1 d . . . . .
H19 H 0.3275 0.6969 -0.0206 0.047 Uiso 1 1 calc R U . . .
C20 C 0.0715(3) 0.7478(3) 0.01830(9) 0.0423(5) Uani 1 1 d . . . . .
H20 H 0.0029 0.8229 -0.0040 0.051 Uiso 1 1 calc R U . . .
C21 C 0.2887(3) 0.8697(2) 0.20371(7) 0.0259(4) Uani 1 1 d . . . . .
H21A H 0.1431 0.8306 0.1989 0.031 Uiso 1 1 calc R U . . .
H21B H 0.3617 0.7680 0.2133 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5380(3) 1.0381(3) 0.26668(7) 0.0291(4) Uani 1 1 d . . . . .
H22A H 0.6096 1.1170 0.2431 0.035 Uiso 1 1 calc R U . . .
H22B H 0.6003 0.9264 0.2660 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5614(3) 1.1186(3) 0.32244(7) 0.0368(5) Uani 1 1 d . . . . .
H23A H 0.4943 1.0364 0.3459 0.044 Uiso 1 1 calc R U . . .
H23B H 0.4910 1.2262 0.3231 0.044 Uiso 1 1 calc R U . . .
C24 C 0.7789(3) 1.1637(3) 0.34442(7) 0.0317(4) Uani 1 1 d . . . . .
H24A H 0.8395 1.2593 0.3242 0.038 Uiso 1 1 calc R U . . .
H24B H 0.8543 1.0609 0.3385 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6717(4) 1.4267(4) 0.42918(11) 0.0577(7) Uani 1 1 d . . . . .
H25A H 0.5296 1.3995 0.4167 0.087 Uiso 1 1 calc R U . . .
H25B H 0.7295 1.5251 0.4103 0.087 Uiso 1 1 calc R U . . .
H25C H 0.6825 1.4574 0.4672 0.087 Uiso 1 1 calc R U . . .
C26 C 0.7122(4) 1.0477(4) 0.45492(9) 0.0570(7) Uani 1 1 d . . . . .
H26A H 0.5675 1.0218 0.4453 0.086 Uiso 1 1 calc R U . . .
H26B H 0.7346 1.0798 0.4928 0.086 Uiso 1 1 calc R U . . .
H26C H 0.7819 0.9444 0.4469 0.086 Uiso 1 1 calc R U . . .
C27 C 1.0847(3) 1.2873(3) 0.43623(10) 0.0499(6) Uani 1 1 d . . . . .
H27A H 1.1045 1.3080 0.4747 0.075 Uiso 1 1 calc R U . . .
H27B H 1.1331 1.3926 0.4190 0.075 Uiso 1 1 calc R U . . .
H27C H 1.1602 1.1903 0.4254 0.075 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
Fe1 C16 2.0329(19) . ?
Fe1 C17 2.0335(19) . ?
Fe1 C18 2.0361(18) . ?
Fe1 C14 2.0377(16) . ?
Fe1 C20 2.0392(19) . ?
Fe1 C13 2.0434(16) . ?
Fe1 C19 2.0436(18) . ?
Fe1 C12 2.0442(16) . ?
Fe1 C11 2.0442(16) . ?
Fe1 C15 2.0467(16) . ?
Cl1 C4 1.7423(18) . ?
Si1 C27 1.860(2) . ?
Si1 C26 1.861(2) . ?
Si1 C25 1.871(3) . ?
Si1 C24 1.8720(19) . ?
N1 C7 1.317(2) . ?
N1 C6 1.369(2) . ?
N2 C9 1.364(2) . ?
N2 C10 1.464(2) . ?
N2 H2N 0.960(9) . ?
N3 C22 1.467(2) . ?
N3 C21 1.480(2) . ?
N3 H3N 0.953(10) . ?
C1 C2 1.408(2) . ?
C1 C6 1.417(2) . ?
C1 C9 1.439(2) . ?
C2 C3 1.367(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(3) . ?
C5 C6 1.417(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.399(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(2) . ?
C8 H8 0.9500 . ?
C10 C11 1.497(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C15 1.424(2) . ?
C11 C12 1.434(2) . ?
C12 C13 1.424(2) . ?
C12 C21 1.494(2) . ?
C13 C14 1.423(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.425(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.400(3) . ?
C16 C20 1.410(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.512(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C16 Fe1 C17 40.27(10) . . ?
C16 Fe1 C18 67.40(9) . . ?
C17 Fe1 C18 40.15(9) . . ?
C16 Fe1 C14 170.50(9) . . ?
C17 Fe1 C14 147.97(9) . . ?
C18 Fe1 C14 116.37(8) . . ?
C16 Fe1 C20 40.53(10) . . ?
C17 Fe1 C20 67.88(9) . . ?
C18 Fe1 C20 67.38(9) . . ?
C14 Fe1 C20 131.37(9) . . ?
C16 Fe1 C13 148.08(9) . . ?
C17 Fe1 C13 115.30(8) . . ?
C18 Fe1 C13 107.85(8) . . ?
C14 Fe1 C13 40.81(7) . . ?
C20 Fe1 C13 169.18(9) . . ?
C16 Fe1 C19 67.50(8) . . ?
C17 Fe1 C19 67.55(8) . . ?
C18 Fe1 C19 40.02(9) . . ?
C14 Fe1 C19 109.26(8) . . ?
C20 Fe1 C19 39.98(9) . . ?
C13 Fe1 C19 130.28(8) . . ?
C16 Fe1 C12 116.13(8) . . ?
C17 Fe1 C12 107.18(7) . . ?
C18 Fe1 C12 129.10(8) . . ?
C14 Fe1 C12 69.00(7) . . ?
C20 Fe1 C12 149.73(9) . . ?
C13 Fe1 C12 40.78(7) . . ?
C19 Fe1 C12 167.90(8) . . ?
C16 Fe1 C11 109.24(7) . . ?
C17 Fe1 C11 130.11(8) . . ?
C18 Fe1 C11 168.23(8) . . ?
C14 Fe1 C11 68.86(7) . . ?
C20 Fe1 C11 118.04(8) . . ?
C13 Fe1 C11 68.62(6) . . ?
C19 Fe1 C11 150.53(8) . . ?
C12 Fe1 C11 41.06(6) . . ?
C16 Fe1 C15 131.85(9) . . ?
C17 Fe1 C15 169.58(9) . . ?
C18 Fe1 C15 149.70(8) . . ?
C14 Fe1 C15 40.83(7) . . ?
C20 Fe1 C15 110.38(8) . . ?
C13 Fe1 C15 68.45(7) . . ?
C19 Fe1 C15 118.25(8) . . ?
C12 Fe1 C15 68.82(7) . . ?
C11 Fe1 C15 40.74(7) . . ?
C27 Si1 C26 109.75(12) . . ?
C27 Si1 C25 109.60(11) . . ?
C26 Si1 C25 109.77(14) . . ?
C27 Si1 C24 109.22(10) . . ?
C26 Si1 C24 108.72(10) . . ?
C25 Si1 C24 109.76(11) . . ?
C7 N1 C6 115.69(15) . . ?
C9 N2 C10 120.87(14) . . ?
C9 N2 H2N 116.8(13) . . ?
C10 N2 H2N 111.5(13) . . ?
C22 N3 C21 113.04(14) . . ?
C22 N3 H3N 106.0(14) . . ?
C21 N3 H3N 107.9(14) . . ?
C2 C1 C6 119.06(16) . . ?
C2 C1 C9 123.02(15) . . ?
C6 C1 C9 117.92(15) . . ?
C3 C2 C1 121.28(17) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 119.06(18) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 121.99(17) . . ?
C5 C4 Cl1 119.82(15) . . ?
C3 C4 Cl1 118.19(15) . . ?
C4 C5 C6 119.88(17) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 117.51(16) . . ?
N1 C6 C1 123.81(16) . . ?
C5 C6 C1 118.68(17) . . ?
N1 C7 C8 125.95(17) . . ?
N1 C7 H7 117.0 . . ?
C8 C7 H7 117.0 . . ?
C9 C8 C7 119.45(16) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
N2 C9 C8 124.04(16) . . ?
N2 C9 C1 118.79(15) . . ?
C8 C9 C1 117.12(15) . . ?
N2 C10 C11 108.79(13) . . ?
N2 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
N2 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C15 C11 C12 107.99(14) . . ?
C15 C11 C10 127.12(15) . . ?
C12 C11 C10 124.85(15) . . ?
C15 C11 Fe1 69.72(9) . . ?
C12 C11 Fe1 69.47(9) . . ?
C10 C11 Fe1 128.18(11) . . ?
C13 C12 C11 107.45(14) . . ?
C13 C12 C21 127.19(15) . . ?
C11 C12 C21 125.36(15) . . ?
C13 C12 Fe1 69.58(9) . . ?
C11 C12 Fe1 69.47(9) . . ?
C21 C12 Fe1 127.02(12) . . ?
C14 C13 C12 108.59(15) . . ?
C14 C13 Fe1 69.38(9) . . ?
C12 C13 Fe1 69.64(9) . . ?
C14 C13 H13 125.7 . . ?
C12 C13 H13 125.7 . . ?
Fe1 C13 H13 126.9 . . ?
C13 C14 C15 107.76(15) . . ?
C13 C14 Fe1 69.81(9) . . ?
C15 C14 Fe1 69.92(9) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
Fe1 C14 H14 125.7 . . ?
C11 C15 C14 108.20(15) . . ?
C11 C15 Fe1 69.53(9) . . ?
C14 C15 Fe1 69.24(9) . . ?
C11 C15 H15 125.9 . . ?
C14 C15 H15 125.9 . . ?
Fe1 C15 H15 126.9 . . ?
C17 C16 C20 108.04(19) . . ?
C17 C16 Fe1 69.89(11) . . ?
C20 C16 Fe1 69.97(11) . . ?
C17 C16 H16 126.0 . . ?
C20 C16 H16 126.0 . . ?
Fe1 C16 H16 125.7 . . ?
C18 C17 C16 107.67(19) . . ?
C18 C17 Fe1 70.03(11) . . ?
C16 C17 Fe1 69.84(12) . . ?
C18 C17 H17 126.2 . . ?
C16 C17 H17 126.2 . . ?
Fe1 C17 H17 125.6 . . ?
C19 C18 C17 108.5(2) . . ?
C19 C18 Fe1 70.28(11) . . ?
C17 C18 Fe1 69.83(11) . . ?
C19 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
Fe1 C18 H18 125.7 . . ?
C20 C19 C18 108.14(19) . . ?
C20 C19 Fe1 69.84(11) . . ?
C18 C19 Fe1 69.70(11) . . ?
C20 C19 H19 125.9 . . ?
C18 C19 H19 125.9 . . ?
Fe1 C19 H19 126.1 . . ?
C19 C20 C16 107.6(2) . . ?
C19 C20 Fe1 70.18(11) . . ?
C16 C20 Fe1 69.50(11) . . ?
C19 C20 H20 126.2 . . ?
C16 C20 H20 126.2 . . ?
Fe1 C20 H20 125.7 . . ?
N3 C21 C12 111.19(14) . . ?
N3 C21 H21A 109.4 . . ?
C12 C21 H21A 109.4 . . ?
N3 C21 H21B 109.4 . . ?
C12 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
N3 C22 C23 111.44(15) . . ?
N3 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
N3 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C22 C23 C24 114.33(16) . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C24 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 Si1 114.90(13) . . ?
C23 C24 H24A 108.5 . . ?
Si1 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
Si1 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
C6 C1 C2 C3 1.6(3) . . . . ?
C9 C1 C2 C3 -179.31(17) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C2 C3 C4 Cl1 178.36(15) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
Cl1 C4 C5 C6 -179.49(15) . . . . ?
C7 N1 C6 C5 179.76(17) . . . . ?
C7 N1 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 N1 -178.76(18) . . . . ?
C4 C5 C6 C1 1.6(3) . . . . ?
C2 C1 C6 N1 177.70(17) . . . . ?
C9 C1 C6 N1 -1.5(3) . . . . ?
C2 C1 C6 C5 -2.6(3) . . . . ?
C9 C1 C6 C5 178.19(16) . . . . ?
C6 N1 C7 C8 1.6(3) . . . . ?
N1 C7 C8 C9 -0.5(3) . . . . ?
C10 N2 C9 C8 -6.0(3) . . . . ?
C10 N2 C9 C1 176.47(15) . . . . ?
C7 C8 C9 N2 -179.26(17) . . . . ?
C7 C8 C9 C1 -1.7(2) . . . . ?
C2 C1 C9 N2 1.1(2) . . . . ?
C6 C1 C9 N2 -179.75(15) . . . . ?
C2 C1 C9 C8 -176.62(16) . . . . ?
C6 C1 C9 C8 2.5(2) . . . . ?
C9 N2 C10 C11 174.32(15) . . . . ?
N2 C10 C11 C15 -109.95(18) . . . . ?
N2 C10 C11 C12 67.4(2) . . . . ?
N2 C10 C11 Fe1 157.63(12) . . . . ?
C15 C11 C12 C13 0.16(17) . . . . ?
C10 C11 C12 C13 -177.62(15) . . . . ?
Fe1 C11 C12 C13 59.45(11) . . . . ?
C15 C11 C12 C21 179.20(15) . . . . ?
C10 C11 C12 C21 1.4(3) . . . . ?
Fe1 C11 C12 C21 -121.50(16) . . . . ?
C15 C11 C12 Fe1 -59.29(11) . . . . ?
C10 C11 C12 Fe1 122.93(15) . . . . ?
C11 C12 C13 C14 -0.80(18) . . . . ?
C21 C12 C13 C14 -179.81(15) . . . . ?
Fe1 C12 C13 C14 58.59(11) . . . . ?
C11 C12 C13 Fe1 -59.39(11) . . . . ?
C21 C12 C13 Fe1 121.60(17) . . . . ?
C12 C13 C14 C15 1.13(18) . . . . ?
Fe1 C13 C14 C15 59.88(11) . . . . ?
C12 C13 C14 Fe1 -58.75(11) . . . . ?
C12 C11 C15 C14 0.53(18) . . . . ?
C10 C11 C15 C14 178.25(15) . . . . ?
Fe1 C11 C15 C14 -58.61(11) . . . . ?
C12 C11 C15 Fe1 59.14(11) . . . . ?
C10 C11 C15 Fe1 -123.15(16) . . . . ?
C13 C14 C15 C11 -1.02(18) . . . . ?
Fe1 C14 C15 C11 58.78(11) . . . . ?
C13 C14 C15 Fe1 -59.80(11) . . . . ?
C20 C16 C17 C18 -0.3(2) . . . . ?
Fe1 C16 C17 C18 -60.08(13) . . . . ?
C20 C16 C17 Fe1 59.82(13) . . . . ?
C16 C17 C18 C19 0.1(2) . . . . ?
Fe1 C17 C18 C19 -59.86(13) . . . . ?
C16 C17 C18 Fe1 59.96(13) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
Fe1 C18 C19 C20 -59.48(13) . . . . ?
C17 C18 C19 Fe1 59.58(13) . . . . ?
C18 C19 C20 C16 -0.3(2) . . . . ?
Fe1 C19 C20 C16 -59.65(13) . . . . ?
C18 C19 C20 Fe1 59.39(14) . . . . ?
C17 C16 C20 C19 0.3(2) . . . . ?
Fe1 C16 C20 C19 60.08(13) . . . . ?
C17 C16 C20 Fe1 -59.77(13) . . . . ?
C22 N3 C21 C12 -74.80(19) . . . . ?
C13 C12 C21 N3 104.47(19) . . . . ?
C11 C12 C21 N3 -74.4(2) . . . . ?
Fe1 C12 C21 N3 -164.18(12) . . . . ?
C21 N3 C22 C23 -157.12(16) . . . . ?
N3 C22 C23 C24 -177.01(17) . . . . ?
C22 C23 C24 Si1 -171.21(14) . . . . ?
C27 Si1 C24 C23 -178.60(16) . . . . ?
C26 Si1 C24 C23 61.66(19) . . . . ?
C25 Si1 C24 C23 -58.42(19) . . . . ?

_refine_diff_density_max         0.328
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_ma304
_database_code_depnum_ccdc_archive 'CCDC 1486958'
_audit_update_record             
;
2016-06-21 deposited with the CCDC.
2016-11-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"7-Chloro-4-[2-(N'-substituted aminomethyl)-N-ferrocenylmethyl-(amino-2,2?-dimethylpropyl)]quinoline  "
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 Cl Fe N3'
_chemical_formula_weight         475.83

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'
H H 0.0000 0.0000 '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'

_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                   8.6284(12)
_cell_length_b                   10.9159(15)
_cell_length_c                   26.353(4)
_cell_angle_alpha                83.680(3)
_cell_angle_beta                 84.639(3)
_cell_angle_gamma                73.336(3)
_cell_volume                     2358.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    47647
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      28.37

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   0.909
_exptl_transmission_factor_max   1.000
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.771
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5° φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47647
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11751
_reflns_number_gt                8046
_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       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0277P)²+0.7287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11751
_refine_ls_number_parameters     581
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Fe1A Fe 0.36593(3) 0.75941(3) 0.19001(2) 0.02567(8) Uani 1 1 d . . . . .
Cl1A Cl 1.47523(7) 0.14577(6) 0.01498(3) 0.04950(18) Uani 1 1 d . . . . .
N1A N 1.2311(2) 0.62742(18) 0.00844(7) 0.0328(4) Uani 1 1 d . . . . .
N2A N 0.8365(2) 0.59653(18) 0.11234(7) 0.0295(4) Uani 1 1 d D . . . .
H2AN H 0.812(3) 0.5153(12) 0.1155(9) 0.052(8) Uiso 1 1 d D . . . .
N3A N 0.6248(2) 0.40328(17) 0.11562(7) 0.0261(4) Uani 1 1 d D . . . .
H3AN H 0.643(3) 0.384(2) 0.0803(3) 0.046(7) Uiso 1 1 d D . . . .
C1A C 1.0821(2) 0.4952(2) 0.06291(8) 0.0249(5) Uani 1 1 d . . . . .
C2A C 1.0780(3) 0.3696(2) 0.08120(9) 0.0344(5) Uani 1 1 d . . . . .
H2A H 0.9907 0.3583 0.1042 0.041 Uiso 1 1 calc R U . . .
C3A C 1.1961(3) 0.2640(2) 0.06674(10) 0.0381(6) Uani 1 1 d . . . . .
H3A H 1.1901 0.1801 0.0789 0.046 Uiso 1 1 calc R U . . .
C4A C 1.3264(2) 0.2815(2) 0.03356(9) 0.0324(5) Uani 1 1 d . . . . .
C5A C 1.3376(2) 0.4000(2) 0.01528(8) 0.0298(5) Uani 1 1 d . . . . .
H5A H 1.4283 0.4088 -0.0067 0.036 Uiso 1 1 calc R U . . .
C6A C 1.2148(2) 0.5104(2) 0.02880(8) 0.0258(5) Uani 1 1 d . . . . .
C7A C 1.1152(3) 0.7275(2) 0.02304(9) 0.0340(5) Uani 1 1 d . . . . .
H7A H 1.1242 0.8096 0.0094 0.041 Uiso 1 1 calc R U . . .
C8A C 0.9801(3) 0.7252(2) 0.05653(9) 0.0307(5) Uani 1 1 d . . . . .
H8A H 0.9028 0.8031 0.0648 0.037 Uiso 1 1 calc R U . . .
C9A C 0.9604(2) 0.6078(2) 0.07757(8) 0.0259(5) Uani 1 1 d . . . . .
C10A C 0.7070(2) 0.7079(2) 0.12732(9) 0.0308(5) Uani 1 1 d . . . . .
H10A H 0.6414 0.7474 0.0978 0.037 Uiso 1 1 calc R U . . .
H10B H 0.7540 0.7727 0.1383 0.037 Uiso 1 1 calc R U . . .
C11A C 0.6008(2) 0.6667(2) 0.17057(8) 0.0254(5) Uani 1 1 d . . . . .
C12A C 0.4993(2) 0.58507(19) 0.16658(8) 0.0230(4) Uani 1 1 d . . . . .
C13A C 0.4204(2) 0.5694(2) 0.21579(8) 0.0284(5) Uani 1 1 d . . . . .
H13A H 0.3454 0.5203 0.2244 0.034 Uiso 1 1 calc R U . . .
C14A C 0.4727(3) 0.6394(2) 0.24980(9) 0.0333(5) Uani 1 1 d . . . . .
H14A H 0.4387 0.6455 0.2850 0.040 Uiso 1 1 calc R U . . .
C15A C 0.5847(2) 0.6989(2) 0.22195(9) 0.0314(5) Uani 1 1 d . . . . .
H15A H 0.6394 0.7511 0.2354 0.038 Uiso 1 1 calc R U . . .
C16A C 0.3109(3) 0.9289(2) 0.14571(10) 0.0391(6) Uani 1 1 d . . . . .
H16A H 0.3845 0.9606 0.1225 0.047 Uiso 1 1 calc R U . . .
C17A C 0.2160(3) 0.8506(2) 0.13399(11) 0.0454(7) Uani 1 1 d . . . . .
H17A H 0.2141 0.8209 0.1015 0.055 Uiso 1 1 calc R U . . .
C18A C 0.1246(3) 0.8243(2) 0.17906(12) 0.0500(8) Uani 1 1 d . . . . .
H18A H 0.0507 0.7737 0.1823 0.060 Uiso 1 1 calc R U . . .
C19A C 0.1624(3) 0.8865(2) 0.21836(11) 0.0474(7) Uani 1 1 d . . . . .
H19A H 0.1184 0.8850 0.2528 0.057 Uiso 1 1 calc R U . . .
C20A C 0.2774(3) 0.9514(2) 0.19761(11) 0.0409(6) Uani 1 1 d . . . . .
H20A H 0.3238 1.0015 0.2156 0.049 Uiso 1 1 calc R U . . .
C21A C 0.4890(2) 0.5226(2) 0.11977(8) 0.0274(5) Uani 1 1 d . . . . .
H21A H 0.3843 0.5016 0.1214 0.033 Uiso 1 1 calc R U . . .
H21B H 0.4939 0.5828 0.0891 0.033 Uiso 1 1 calc R U . . .
C22A C 0.5850(2) 0.2939(2) 0.14640(9) 0.0301(5) Uani 1 1 d . . . . .
H22A H 0.5029 0.2690 0.1291 0.036 Uiso 1 1 calc R U . . .
H22B H 0.5352 0.3223 0.1801 0.036 Uiso 1 1 calc R U . . .
C23A C 0.7292(2) 0.1755(2) 0.15532(8) 0.0265(5) Uani 1 1 d . . . . .
C24A C 0.6631(3) 0.0669(2) 0.18250(10) 0.0411(6) Uani 1 1 d . . . . .
H24A H 0.5993 0.0959 0.2139 0.062 Uiso 1 1 calc R U . . .
H24B H 0.7538 -0.0082 0.1911 0.062 Uiso 1 1 calc R U . . .
H24C H 0.5942 0.0439 0.1598 0.062 Uiso 1 1 calc R U . . .
C25A C 0.8197(3) 0.1322(2) 0.10477(9) 0.0355(6) Uani 1 1 d . . . . .
H25A H 0.7443 0.1158 0.0825 0.053 Uiso 1 1 calc R U . . .
H25B H 0.9073 0.0535 0.1115 0.053 Uiso 1 1 calc R U . . .
H25C H 0.8656 0.1998 0.0879 0.053 Uiso 1 1 calc R U . . .
C26A C 0.8450(3) 0.2036(2) 0.18995(9) 0.0378(6) Uani 1 1 d . . . . .
H26A H 0.8749 0.2811 0.1757 0.057 Uiso 1 1 calc R U . . .
H26B H 0.9428 0.1309 0.1922 0.057 Uiso 1 1 calc R U . . .
H26C H 0.7917 0.2170 0.2242 0.057 Uiso 1 1 calc R U . . .
Fe1B Fe 0.08076(3) 0.39695(3) 0.30144(2) 0.02242(8) Uani 1 1 d . . . . .
Cl1B Cl -1.07359(7) 0.85795(6) 0.51168(3) 0.04159(16) Uani 1 1 d . . . . .
N1B N -0.7238(2) 0.40438(16) 0.49340(7) 0.0255(4) Uani 1 1 d . . . . .
N2B N -0.39244(19) 0.52063(16) 0.38302(7) 0.0244(4) Uani 1 1 d D . . . .
H2BN H -0.377(3) 0.6045(10) 0.3832(9) 0.048(7) Uiso 1 1 d D . . . .
N3B N -0.1947(2) 0.71938(16) 0.39202(7) 0.0269(4) Uani 1 1 d D . . . .
H3BN H -0.212(3) 0.721(2) 0.4287(2) 0.044(7) Uiso 1 1 d D . . . .
C1B C -0.6316(2) 0.57651(19) 0.44205(8) 0.0208(4) Uani 1 1 d . . . . .
C2B C -0.6629(2) 0.7100(2) 0.42930(9) 0.0279(5) Uani 1 1 d . . . . .
H2B H -0.5905 0.7408 0.4053 0.034 Uiso 1 1 calc R U . . .
C3B C -0.7943(3) 0.7960(2) 0.45039(9) 0.0311(5) Uani 1 1 d . . . . .
H3B H -0.8127 0.8856 0.4416 0.037 Uiso 1 1 calc R U . . .
C4B C -0.9019(2) 0.7495(2) 0.48543(8) 0.0268(5) Uani 1 1 d . . . . .
C5B C -0.8780(2) 0.6216(2) 0.49887(8) 0.0246(5) Uani 1 1 d . . . . .
H5B H -0.9537 0.5930 0.5222 0.029 Uiso 1 1 calc R U . . .
C6B C -0.7411(2) 0.5315(2) 0.47820(8) 0.0221(4) Uani 1 1 d . . . . .
C7B C -0.5973(2) 0.3228(2) 0.47189(8) 0.0266(5) Uani 1 1 d . . . . .
H7B H -0.5826 0.2342 0.4820 0.032 Uiso 1 1 calc R U . . .
C8B C -0.4827(2) 0.3550(2) 0.43555(8) 0.0244(5) Uani 1 1 d . . . . .
H8B H -0.3958 0.2895 0.4218 0.029 Uiso 1 1 calc R U . . .
C9B C -0.4969(2) 0.48316(19) 0.41979(8) 0.0219(4) Uani 1 1 d . . . . .
C10B C -0.2540(2) 0.42416(19) 0.36185(9) 0.0264(5) Uani 1 1 d . . . . .
H10C H -0.2933 0.3606 0.3466 0.032 Uiso 1 1 calc R U . . .
H10D H -0.1845 0.3783 0.3898 0.032 Uiso 1 1 calc R U . . .
C11B C -0.1552(2) 0.48342(19) 0.32176(8) 0.0214(4) Uani 1 1 d . . . . .
C12B C -0.0555(2) 0.56225(18) 0.33157(8) 0.0210(4) Uani 1 1 d . . . . .
C13B C 0.0251(2) 0.5918(2) 0.28403(8) 0.0251(5) Uani 1 1 d . . . . .
H13B H 0.0990 0.6425 0.2790 0.030 Uiso 1 1 calc R U . . .
C14B C -0.0239(2) 0.5326(2) 0.24544(8) 0.0283(5) Uani 1 1 d . . . . .
H14B H 0.0119 0.5364 0.2102 0.034 Uiso 1 1 calc R U . . .
C15B C -0.1358(2) 0.4668(2) 0.26867(8) 0.0272(5) Uani 1 1 d . . . . .
H15B H -0.1888 0.4195 0.2516 0.033 Uiso 1 1 calc R U . . .
C16B C 0.1361(3) 0.2208(2) 0.34195(10) 0.0353(6) Uani 1 1 d . . . . .
H16B H 0.0643 0.1864 0.3648 0.042 Uiso 1 1 calc R U . . .
C17B C 0.2347(3) 0.2941(2) 0.35511(10) 0.0373(6) Uani 1 1 d . . . . .
H17B H 0.2404 0.3182 0.3883 0.045 Uiso 1 1 calc R U . . .
C18B C 0.3236(3) 0.3256(2) 0.31010(11) 0.0458(7) Uani 1 1 d . . . . .
H18B H 0.3995 0.3744 0.3078 0.055 Uiso 1 1 calc R U . . .
C19B C 0.2798(3) 0.2717(2) 0.26944(11) 0.0458(7) Uani 1 1 d . . . . .
H19B H 0.3215 0.2775 0.2349 0.055 Uiso 1 1 calc R U . . .
C20B C 0.1628(3) 0.2074(2) 0.28895(10) 0.0392(6) Uani 1 1 d . . . . .
H20B H 0.1115 0.1632 0.2698 0.047 Uiso 1 1 calc R U . . .
C21B C -0.0509(2) 0.60983(19) 0.38237(8) 0.0248(5) Uani 1 1 d . . . . .
H21C H -0.0484 0.5396 0.4097 0.030 Uiso 1 1 calc R U . . .
H21D H 0.0489 0.6370 0.3830 0.030 Uiso 1 1 calc R U . . .
C22B C -0.1704(3) 0.8407(2) 0.36806(9) 0.0315(5) Uani 1 1 d . . . . .
H22C H -0.1179 0.8264 0.3333 0.038 Uiso 1 1 calc R U . . .
H22D H -0.0947 0.8658 0.3881 0.038 Uiso 1 1 calc R U . . .
C23B C -0.3249(3) 0.9524(2) 0.36359(9) 0.0304(5) Uani 1 1 d . . . . .
C24B C -0.2736(3) 1.0727(2) 0.34210(11) 0.0460(7) Uani 1 1 d . . . . .
H24D H -0.2079 1.0935 0.3665 0.069 Uiso 1 1 calc R U . . .
H24E H -0.3703 1.1450 0.3366 0.069 Uiso 1 1 calc R U . . .
H24F H -0.2098 1.0564 0.3095 0.069 Uiso 1 1 calc R U . . .
C25B C -0.4176(3) 0.9757(2) 0.41562(9) 0.0415(6) Uani 1 1 d . . . . .
H25D H -0.4515 0.8994 0.4291 0.062 Uiso 1 1 calc R U . . .
H25E H -0.5135 1.0496 0.4117 0.062 Uiso 1 1 calc R U . . .
H25F H -0.3473 0.9931 0.4394 0.062 Uiso 1 1 calc R U . . .
C26B C -0.4350(3) 0.9256(2) 0.32654(10) 0.0425(6) Uani 1 1 d . . . . .
H26D H -0.3800 0.9198 0.2923 0.064 Uiso 1 1 calc R U . . .
H26E H -0.5360 0.9954 0.3255 0.064 Uiso 1 1 calc R U . . .
H26F H -0.4595 0.8443 0.3381 0.064 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
Fe1A C16A 2.033(2) . ?
Fe1A C11A 2.034(2) . ?
Fe1A C17A 2.034(2) . ?
Fe1A C18A 2.035(2) . ?
Fe1A C19A 2.038(2) . ?
Fe1A C20A 2.040(2) . ?
Fe1A C15A 2.041(2) . ?
Fe1A C14A 2.042(2) . ?
Fe1A C13A 2.044(2) . ?
Fe1A C12A 2.049(2) . ?
Cl1A C4A 1.742(2) . ?
N1A C7A 1.318(3) . ?
N1A C6A 1.370(3) . ?
N2A C9A 1.366(3) . ?
N2A C10A 1.459(3) . ?
N2A H2AN 0.964(5) . ?
N3A C22A 1.473(3) . ?
N3A C21A 1.488(3) . ?
N3A H3AN 0.966(5) . ?
C1A C2A 1.411(3) . ?
C1A C6A 1.426(3) . ?
C1A C9A 1.432(3) . ?
C2A C3A 1.365(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.403(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.357(3) . ?
C5A C6A 1.412(3) . ?
C5A H5A 0.9500 . ?
C7A C8A 1.399(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.389(3) . ?
C8A H8A 0.9500 . ?
C10A C11A 1.506(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C15A 1.420(3) . ?
C11A C12A 1.435(3) . ?
C12A C13A 1.424(3) . ?
C12A C21A 1.495(3) . ?
C13A C14A 1.420(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.420(3) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A C20A 1.405(3) . ?
C16A C17A 1.415(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.412(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.408(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.415(3) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A C23A 1.530(3) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C26A 1.528(3) . ?
C23A C25A 1.530(3) . ?
C23A C24A 1.538(3) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
Fe1B C11B 2.0321(19) . ?
Fe1B C20B 2.039(2) . ?
Fe1B C15B 2.039(2) . ?
Fe1B C18B 2.041(2) . ?
Fe1B C19B 2.041(2) . ?
Fe1B C17B 2.042(2) . ?
Fe1B C16B 2.045(2) . ?
Fe1B C14B 2.046(2) . ?
Fe1B C12B 2.047(2) . ?
Fe1B C13B 2.050(2) . ?
Cl1B C4B 1.749(2) . ?
N1B C7B 1.320(3) . ?
N1B C6B 1.371(3) . ?
N2B C9B 1.371(2) . ?
N2B C10B 1.459(2) . ?
N2B H2BN 0.964(5) . ?
N3B C22B 1.466(3) . ?
N3B C21B 1.480(3) . ?
N3B H3BN 0.965(5) . ?
C1B C2B 1.411(3) . ?
C1B C6B 1.427(3) . ?
C1B C9B 1.435(3) . ?
C2B C3B 1.365(3) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.407(3) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.362(3) . ?
C5B C6B 1.411(3) . ?
C5B H5B 0.9500 . ?
C7B C8B 1.402(3) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.389(3) . ?
C8B H8B 0.9500 . ?
C10B C11B 1.503(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C15B 1.419(3) . ?
C11B C12B 1.437(3) . ?
C12B C13B 1.426(3) . ?
C12B C21B 1.496(3) . ?
C13B C14B 1.418(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.420(3) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16B C20B 1.411(3) . ?
C16B C17B 1.411(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.416(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.407(4) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.416(3) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B C23B 1.531(3) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C26B 1.529(3) . ?
C23B C25B 1.530(3) . ?
C23B C24B 1.538(3) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 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
C16A Fe1A C11A 106.78(9) . . ?
C16A Fe1A C17A 40.73(9) . . ?
C11A Fe1A C17A 119.34(10) . . ?
C16A Fe1A C18A 68.37(10) . . ?
C11A Fe1A C18A 154.49(11) . . ?
C17A Fe1A C18A 40.61(11) . . ?
C16A Fe1A C19A 68.20(10) . . ?
C11A Fe1A C19A 163.09(10) . . ?
C17A Fe1A C19A 68.16(12) . . ?
C18A Fe1A C19A 40.45(11) . . ?
C16A Fe1A C20A 40.35(10) . . ?
C11A Fe1A C20A 125.28(9) . . ?
C17A Fe1A C20A 68.14(10) . . ?
C18A Fe1A C20A 68.19(10) . . ?
C19A Fe1A C20A 40.62(9) . . ?
C16A Fe1A C15A 118.75(9) . . ?
C11A Fe1A C15A 40.79(8) . . ?
C17A Fe1A C15A 153.63(10) . . ?
C18A Fe1A C15A 163.89(11) . . ?
C19A Fe1A C15A 126.12(11) . . ?
C20A Fe1A C15A 107.10(9) . . ?
C16A Fe1A C14A 153.41(10) . . ?
C11A Fe1A C14A 68.71(9) . . ?
C17A Fe1A C14A 164.54(10) . . ?
C18A Fe1A C14A 126.96(10) . . ?
C19A Fe1A C14A 108.10(11) . . ?
C20A Fe1A C14A 119.53(10) . . ?
C15A Fe1A C14A 40.69(9) . . ?
C16A Fe1A C13A 164.20(10) . . ?
C11A Fe1A C13A 68.73(8) . . ?
C17A Fe1A C13A 127.09(9) . . ?
C18A Fe1A C13A 108.75(9) . . ?
C19A Fe1A C13A 120.43(10) . . ?
C20A Fe1A C13A 154.50(10) . . ?
C15A Fe1A C13A 68.44(9) . . ?
C14A Fe1A C13A 40.67(9) . . ?
C16A Fe1A C12A 126.11(10) . . ?
C11A Fe1A C12A 41.15(8) . . ?
C17A Fe1A C12A 107.87(10) . . ?
C18A Fe1A C12A 120.17(10) . . ?
C19A Fe1A C12A 154.72(9) . . ?
C20A Fe1A C12A 163.22(9) . . ?
C15A Fe1A C12A 68.80(8) . . ?
C14A Fe1A C12A 68.70(9) . . ?
C13A Fe1A C12A 40.73(8) . . ?
C7A N1A C6A 115.31(18) . . ?
C9A N2A C10A 122.02(18) . . ?
C9A N2A H2AN 116.0(15) . . ?
C10A N2A H2AN 117.0(15) . . ?
C22A N3A C21A 110.91(16) . . ?
C22A N3A H3AN 108.0(14) . . ?
C21A N3A H3AN 108.9(14) . . ?
C2A C1A C6A 118.3(2) . . ?
C2A C1A C9A 123.11(19) . . ?
C6A C1A C9A 118.57(19) . . ?
C3A C2A C1A 121.8(2) . . ?
C3A C2A H2A 119.1 . . ?
C1A C2A H2A 119.1 . . ?
C2A C3A C4A 118.8(2) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A H3A 120.6 . . ?
C5A C4A C3A 121.9(2) . . ?
C5A C4A Cl1A 119.82(17) . . ?
C3A C4A Cl1A 118.24(18) . . ?
C4A C5A C6A 120.2(2) . . ?
C4A C5A H5A 119.9 . . ?
C6A C5A H5A 119.9 . . ?
N1A C6A C5A 117.63(19) . . ?
N1A C6A C1A 123.4(2) . . ?
C5A C6A C1A 118.9(2) . . ?
N1A C7A C8A 126.7(2) . . ?
N1A C7A H7A 116.7 . . ?
C8A C7A H7A 116.7 . . ?
C9A C8A C7A 119.2(2) . . ?
C9A C8A H8A 120.4 . . ?
C7A C8A H8A 120.4 . . ?
N2A C9A C8A 123.2(2) . . ?
N2A C9A C1A 119.91(19) . . ?
C8A C9A C1A 116.82(19) . . ?
N2A C10A C11A 109.47(17) . . ?
N2A C10A H10A 109.8 . . ?
C11A C10A H10A 109.8 . . ?
N2A C10A H10B 109.8 . . ?
C11A C10A H10B 109.8 . . ?
H10A C10A H10B 108.2 . . ?
C15A C11A C12A 108.06(18) . . ?
C15A C11A C10A 126.94(19) . . ?
C12A C11A C10A 124.99(19) . . ?
C15A C11A Fe1A 69.88(12) . . ?
C12A C11A Fe1A 69.96(11) . . ?
C10A C11A Fe1A 126.52(15) . . ?
C13A C12A C11A 107.24(18) . . ?
C13A C12A C21A 127.35(19) . . ?
C11A C12A C21A 125.30(19) . . ?
C13A C12A Fe1A 69.44(12) . . ?
C11A C12A Fe1A 68.89(11) . . ?
C21A C12A Fe1A 129.73(14) . . ?
C14A C13A C12A 108.52(19) . . ?
C14A C13A Fe1A 69.62(13) . . ?
C12A C13A Fe1A 69.83(12) . . ?
C14A C13A H13A 125.7 . . ?
C12A C13A H13A 125.7 . . ?
Fe1A C13A H13A 126.4 . . ?
C15A C14A C13A 108.0(2) . . ?
C15A C14A Fe1A 69.62(13) . . ?
C13A C14A Fe1A 69.71(13) . . ?
C15A C14A H14A 126.0 . . ?
C13A C14A H14A 126.0 . . ?
Fe1A C14A H14A 126.2 . . ?
C14A C15A C11A 108.19(19) . . ?
C14A C15A Fe1A 69.69(12) . . ?
C11A C15A Fe1A 69.34(11) . . ?
C14A C15A H15A 125.9 . . ?
C11A C15A H15A 125.9 . . ?
Fe1A C15A H15A 126.6 . . ?
C20A C16A C17A 108.0(2) . . ?
C20A C16A Fe1A 70.09(14) . . ?
C17A C16A Fe1A 69.68(14) . . ?
C20A C16A H16A 126.0 . . ?
C17A C16A H16A 126.0 . . ?
Fe1A C16A H16A 125.8 . . ?
C18A C17A C16A 107.9(2) . . ?
C18A C17A Fe1A 69.72(14) . . ?
C16A C17A Fe1A 69.60(14) . . ?
C18A C17A H17A 126.1 . . ?
C16A C17A H17A 126.1 . . ?
Fe1A C17A H17A 126.2 . . ?
C19A C18A C17A 108.0(2) . . ?
C19A C18A Fe1A 69.88(13) . . ?
C17A C18A Fe1A 69.67(13) . . ?
C19A C18A H18A 126.0 . . ?
C17A C18A H18A 126.0 . . ?
Fe1A C18A H18A 126.0 . . ?
C18A C19A C20A 108.0(2) . . ?
C18A C19A Fe1A 69.67(14) . . ?
C20A C19A Fe1A 69.78(13) . . ?
C18A C19A H19A 126.0 . . ?
C20A C19A H19A 126.0 . . ?
Fe1A C19A H19A 126.1 . . ?
C16A C20A C19A 108.0(2) . . ?
C16A C20A Fe1A 69.56(13) . . ?
C19A C20A Fe1A 69.60(13) . . ?
C16A C20A H20A 126.0 . . ?
C19A C20A H20A 126.0 . . ?
Fe1A C20A H20A 126.4 . . ?
N3A C21A C12A 110.37(16) . . ?
N3A C21A H21A 109.6 . . ?
C12A C21A H21A 109.6 . . ?
N3A C21A H21B 109.6 . . ?
C12A C21A H21B 109.6 . . ?
H21A C21A H21B 108.1 . . ?
N3A C22A C23A 114.93(17) . . ?
N3A C22A H22A 108.5 . . ?
C23A C22A H22A 108.5 . . ?
N3A C22A H22B 108.5 . . ?
C23A C22A H22B 108.5 . . ?
H22A C22A H22B 107.5 . . ?
C26A C23A C22A 110.15(18) . . ?
C26A C23A C25A 109.91(18) . . ?
C22A C23A C25A 111.31(19) . . ?
C26A C23A C24A 108.53(19) . . ?
C22A C23A C24A 107.79(17) . . ?
C25A C23A C24A 109.08(18) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C11B Fe1B C20B 122.55(9) . . ?
C11B Fe1B C15B 40.79(8) . . ?
C20B Fe1B C15B 106.52(9) . . ?
C11B Fe1B C18B 157.07(10) . . ?
C20B Fe1B C18B 68.18(10) . . ?
C15B Fe1B C18B 161.53(10) . . ?
C11B Fe1B C19B 160.01(10) . . ?
C20B Fe1B C19B 40.63(10) . . ?
C15B Fe1B C19B 124.32(10) . . ?
C18B Fe1B C19B 40.31(11) . . ?
C11B Fe1B C17B 120.62(9) . . ?
C20B Fe1B C17B 68.11(10) . . ?
C15B Fe1B C17B 155.71(10) . . ?
C18B Fe1B C17B 40.58(10) . . ?
C19B Fe1B C17B 67.98(11) . . ?
C11B Fe1B C16B 106.00(9) . . ?
C20B Fe1B C16B 40.42(10) . . ?
C15B Fe1B C16B 120.20(9) . . ?
C18B Fe1B C16B 68.05(9) . . ?
C19B Fe1B C16B 67.97(10) . . ?
C17B Fe1B C16B 40.40(9) . . ?
C11B Fe1B C14B 68.76(8) . . ?
C20B Fe1B C14B 121.32(10) . . ?
C15B Fe1B C14B 40.67(8) . . ?
C18B Fe1B C14B 125.67(10) . . ?
C19B Fe1B C14B 108.54(10) . . ?
C17B Fe1B C14B 162.40(9) . . ?
C16B Fe1B C14B 156.01(9) . . ?
C11B Fe1B C12B 41.24(7) . . ?
C20B Fe1B C12B 159.92(9) . . ?
C15B Fe1B C12B 68.75(8) . . ?
C18B Fe1B C12B 122.31(10) . . ?
C19B Fe1B C12B 157.91(10) . . ?
C17B Fe1B C12B 107.71(9) . . ?
C16B Fe1B C12B 123.75(9) . . ?
C14B Fe1B C12B 68.63(8) . . ?
C11B Fe1B C13B 68.76(8) . . ?
C20B Fe1B C13B 157.44(10) . . ?
C15B Fe1B C13B 68.26(8) . . ?
C18B Fe1B C13B 109.42(9) . . ?
C19B Fe1B C13B 122.91(9) . . ?
C17B Fe1B C13B 125.68(9) . . ?
C16B Fe1B C13B 161.39(9) . . ?
C14B Fe1B C13B 40.50(8) . . ?
C12B Fe1B C13B 40.72(8) . . ?
C7B N1B C6B 115.51(17) . . ?
C9B N2B C10B 119.53(17) . . ?
C9B N2B H2BN 118.7(15) . . ?
C10B N2B H2BN 115.1(14) . . ?
C22B N3B C21B 111.52(16) . . ?
C22B N3B H3BN 111.0(14) . . ?
C21B N3B H3BN 106.4(14) . . ?
C2B C1B C6B 118.48(18) . . ?
C2B C1B C9B 123.42(18) . . ?
C6B C1B C9B 118.09(18) . . ?
C3B C2B C1B 121.89(19) . . ?
C3B C2B H2B 119.1 . . ?
C1B C2B H2B 119.1 . . ?
C2B C3B C4B 118.7(2) . . ?
C2B C3B H3B 120.6 . . ?
C4B C3B H3B 120.6 . . ?
C5B C4B C3B 121.8(2) . . ?
C5B C4B Cl1B 118.77(16) . . ?
C3B C4B Cl1B 119.39(17) . . ?
C4B C5B C6B 120.21(19) . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B H5B 119.9 . . ?
N1B C6B C5B 117.32(18) . . ?
N1B C6B C1B 123.79(18) . . ?
C5B C6B C1B 118.87(19) . . ?
N1B C7B C8B 126.0(2) . . ?
N1B C7B H7B 117.0 . . ?
C8B C7B H7B 117.0 . . ?
C9B C8B C7B 119.57(19) . . ?
C9B C8B H8B 120.2 . . ?
C7B C8B H8B 120.2 . . ?
N2B C9B C8B 122.38(19) . . ?
N2B C9B C1B 120.55(18) . . ?
C8B C9B C1B 117.01(18) . . ?
N2B C10B C11B 111.69(17) . . ?
N2B C10B H10C 109.3 . . ?
C11B C10B H10C 109.3 . . ?
N2B C10B H10D 109.3 . . ?
C11B C10B H10D 109.3 . . ?
H10C C10B H10D 107.9 . . ?
C15B C11B C12B 107.81(18) . . ?
C15B C11B C10B 127.01(18) . . ?
C12B C11B C10B 125.09(19) . . ?
C15B C11B Fe1B 69.87(11) . . ?
C12B C11B Fe1B 69.96(11) . . ?
C10B C11B Fe1B 123.05(14) . . ?
C13B C12B C11B 107.30(18) . . ?
C13B C12B C21B 128.13(17) . . ?
C11B C12B C21B 124.43(18) . . ?
C13B C12B Fe1B 69.75(12) . . ?
C11B C12B Fe1B 68.81(11) . . ?
C21B C12B Fe1B 129.93(14) . . ?
C14B C13B C12B 108.50(18) . . ?
C14B C13B Fe1B 69.60(12) . . ?
C12B C13B Fe1B 69.53(11) . . ?
C14B C13B H13B 125.8 . . ?
C12B C13B H13B 125.8 . . ?
Fe1B C13B H13B 126.7 . . ?
C13B C14B C15B 107.93(19) . . ?
C13B C14B Fe1B 69.90(12) . . ?
C15B C14B Fe1B 69.40(12) . . ?
C13B C14B H14B 126.0 . . ?
C15B C14B H14B 126.0 . . ?
Fe1B C14B H14B 126.2 . . ?
C11B C15B C14B 108.45(18) . . ?
C11B C15B Fe1B 69.34(11) . . ?
C14B C15B Fe1B 69.94(12) . . ?
C11B C15B H15B 125.8 . . ?
C14B C15B H15B 125.8 . . ?
Fe1B C15B H15B 126.5 . . ?
C20B C16B C17B 108.2(2) . . ?
C20B C16B Fe1B 69.54(14) . . ?
C17B C16B Fe1B 69.70(13) . . ?
C20B C16B H16B 125.9 . . ?
C17B C16B H16B 125.9 . . ?
Fe1B C16B H16B 126.4 . . ?
C16B C17B C18B 107.9(2) . . ?
C16B C17B Fe1B 69.91(13) . . ?
C18B C17B Fe1B 69.64(13) . . ?
C16B C17B H17B 126.0 . . ?
C18B C17B H17B 126.0 . . ?
Fe1B C17B H17B 126.0 . . ?
C19B C18B C17B 108.0(2) . . ?
C19B C18B Fe1B 69.86(13) . . ?
C17B C18B Fe1B 69.77(13) . . ?
C19B C18B H18B 126.0 . . ?
C17B C18B H18B 126.0 . . ?
Fe1B C18B H18B 125.9 . . ?
C18B C19B C20B 108.2(2) . . ?
C18B C19B Fe1B 69.82(14) . . ?
C20B C19B Fe1B 69.59(13) . . ?
C18B C19B H19B 125.9 . . ?
C20B C19B H19B 125.9 . . ?
Fe1B C19B H19B 126.3 . . ?
C16B C20B C19B 107.8(2) . . ?
C16B C20B Fe1B 70.03(13) . . ?
C19B C20B Fe1B 69.78(14) . . ?
C16B C20B H20B 126.1 . . ?
C19B C20B H20B 126.1 . . ?
Fe1B C20B H20B 125.7 . . ?
N3B C21B C12B 110.56(16) . . ?
N3B C21B H21C 109.5 . . ?
C12B C21B H21C 109.5 . . ?
N3B C21B H21D 109.5 . . ?
C12B C21B H21D 109.5 . . ?
H21C C21B H21D 108.1 . . ?
N3B C22B C23B 115.07(17) . . ?
N3B C22B H22C 108.5 . . ?
C23B C22B H22C 108.5 . . ?
N3B C22B H22D 108.5 . . ?
C23B C22B H22D 108.5 . . ?
H22C C22B H22D 107.5 . . ?
C26B C23B C25B 109.37(19) . . ?
C26B C23B C22B 110.21(19) . . ?
C25B C23B C22B 111.46(19) . . ?
C26B C23B C24B 108.9(2) . . ?
C25B C23B C24B 109.49(19) . . ?
C22B C23B C24B 107.35(18) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 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
C6A C1A C2A C3A -0.6(3) . . . . ?
C9A C1A C2A C3A -179.7(2) . . . . ?
C1A C2A C3A C4A 1.3(4) . . . . ?
C2A C3A C4A C5A -0.5(4) . . . . ?
C2A C3A C4A Cl1A -179.43(18) . . . . ?
C3A C4A C5A C6A -1.0(3) . . . . ?
Cl1A C4A C5A C6A 177.91(16) . . . . ?
C7A N1A C6A C5A -178.65(19) . . . . ?
C7A N1A C6A C1A 0.8(3) . . . . ?
C4A C5A C6A N1A -178.8(2) . . . . ?
C4A C5A C6A C1A 1.7(3) . . . . ?
C2A C1A C6A N1A 179.7(2) . . . . ?
C9A C1A C6A N1A -1.2(3) . . . . ?
C2A C1A C6A C5A -0.9(3) . . . . ?
C9A C1A C6A C5A 178.24(18) . . . . ?
C6A N1A C7A C8A -0.2(3) . . . . ?
N1A C7A C8A C9A -0.1(4) . . . . ?
C10A N2A C9A C8A 4.8(3) . . . . ?
C10A N2A C9A C1A -178.02(18) . . . . ?
C7A C8A C9A N2A 176.9(2) . . . . ?
C7A C8A C9A C1A -0.3(3) . . . . ?
C2A C1A C9A N2A 2.6(3) . . . . ?
C6A C1A C9A N2A -176.44(18) . . . . ?
C2A C1A C9A C8A 180.0(2) . . . . ?
C6A C1A C9A C8A 0.9(3) . . . . ?
C9A N2A C10A C11A -173.11(18) . . . . ?
N2A C10A C11A C15A 112.2(2) . . . . ?
N2A C10A C11A C12A -66.7(3) . . . . ?
N2A C10A C11A Fe1A -156.57(15) . . . . ?
C15A C11A C12A C13A 0.7(2) . . . . ?
C10A C11A C12A C13A 179.73(19) . . . . ?
Fe1A C11A C12A C13A -59.07(14) . . . . ?
C15A C11A C12A C21A -175.80(19) . . . . ?
C10A C11A C12A C21A 3.3(3) . . . . ?
Fe1A C11A C12A C21A 124.5(2) . . . . ?
C15A C11A C12A Fe1A 59.73(14) . . . . ?
C10A C11A C12A Fe1A -121.2(2) . . . . ?
C11A C12A C13A C14A -0.3(2) . . . . ?
C21A C12A C13A C14A 176.03(19) . . . . ?
Fe1A C12A C13A C14A -59.05(15) . . . . ?
C11A C12A C13A Fe1A 58.72(14) . . . . ?
C21A C12A C13A Fe1A -124.9(2) . . . . ?
C12A C13A C14A C15A -0.1(2) . . . . ?
Fe1A C13A C14A C15A -59.30(15) . . . . ?
C12A C13A C14A Fe1A 59.18(14) . . . . ?
C13A C14A C15A C11A 0.5(2) . . . . ?
Fe1A C14A C15A C11A -58.83(15) . . . . ?
C13A C14A C15A Fe1A 59.36(15) . . . . ?
C12A C11A C15A C14A -0.7(2) . . . . ?
C10A C11A C15A C14A -179.8(2) . . . . ?
Fe1A C11A C15A C14A 59.05(15) . . . . ?
C12A C11A C15A Fe1A -59.78(14) . . . . ?
C10A C11A C15A Fe1A 121.2(2) . . . . ?
C20A C16A C17A C18A -0.4(3) . . . . ?
Fe1A C16A C17A C18A 59.43(17) . . . . ?
C20A C16A C17A Fe1A -59.83(17) . . . . ?
C16A C17A C18A C19A 0.2(3) . . . . ?
Fe1A C17A C18A C19A 59.58(17) . . . . ?
C16A C17A C18A Fe1A -59.35(16) . . . . ?
C17A C18A C19A C20A 0.0(3) . . . . ?
Fe1A C18A C19A C20A 59.47(17) . . . . ?
C17A C18A C19A Fe1A -59.45(17) . . . . ?
C17A C16A C20A C19A 0.4(3) . . . . ?
Fe1A C16A C20A C19A -59.16(17) . . . . ?
C17A C16A C20A Fe1A 59.57(16) . . . . ?
C18A C19A C20A C16A -0.3(3) . . . . ?
Fe1A C19A C20A C16A 59.13(16) . . . . ?
C18A C19A C20A Fe1A -59.40(17) . . . . ?
C22A N3A C21A C12A 84.1(2) . . . . ?
C13A C12A C21A N3A -93.9(2) . . . . ?
C11A C12A C21A N3A 81.9(2) . . . . ?
Fe1A C12A C21A N3A 172.68(14) . . . . ?
C21A N3A C22A C23A -165.86(18) . . . . ?
N3A C22A C23A C26A 68.1(2) . . . . ?
N3A C22A C23A C25A -54.1(2) . . . . ?
N3A C22A C23A C24A -173.66(18) . . . . ?
C6B C1B C2B C3B -0.2(3) . . . . ?
C9B C1B C2B C3B 178.5(2) . . . . ?
C1B C2B C3B C4B -0.6(3) . . . . ?
C2B C3B C4B C5B 0.3(3) . . . . ?
C2B C3B C4B Cl1B -178.44(17) . . . . ?
C3B C4B C5B C6B 1.0(3) . . . . ?
Cl1B C4B C5B C6B 179.70(15) . . . . ?
C7B N1B C6B C5B 177.75(18) . . . . ?
C7B N1B C6B C1B -0.6(3) . . . . ?
C4B C5B C6B N1B 179.78(18) . . . . ?
C4B C5B C6B C1B -1.8(3) . . . . ?
C2B C1B C6B N1B 179.71(18) . . . . ?
C9B C1B C6B N1B 0.9(3) . . . . ?
C2B C1B C6B C5B 1.4(3) . . . . ?
C9B C1B C6B C5B -177.38(17) . . . . ?
C6B N1B C7B C8B -0.2(3) . . . . ?
N1B C7B C8B C9B 0.7(3) . . . . ?
C10B N2B C9B C8B -4.4(3) . . . . ?
C10B N2B C9B C1B 178.51(17) . . . . ?
C7B C8B C9B N2B -177.49(18) . . . . ?
C7B C8B C9B C1B -0.3(3) . . . . ?
C2B C1B C9B N2B -1.9(3) . . . . ?
C6B C1B C9B N2B 176.80(17) . . . . ?
C2B C1B C9B C8B -179.16(19) . . . . ?
C6B C1B C9B C8B -0.4(3) . . . . ?
C9B N2B C10B C11B 179.30(17) . . . . ?
N2B C10B C11B C15B -113.3(2) . . . . ?
N2B C10B C11B C12B 70.5(3) . . . . ?
N2B C10B C11B Fe1B 158.07(14) . . . . ?
C15B C11B C12B C13B -0.5(2) . . . . ?
C10B C11B C12B C13B 176.31(18) . . . . ?
Fe1B C11B C12B C13B 59.36(14) . . . . ?
C15B C11B C12B C21B 175.46(18) . . . . ?
C10B C11B C12B C21B -7.7(3) . . . . ?
Fe1B C11B C12B C21B -124.67(19) . . . . ?
C15B C11B C12B Fe1B -59.87(14) . . . . ?
C10B C11B C12B Fe1B 116.95(19) . . . . ?
C11B C12B C13B C14B 0.1(2) . . . . ?
C21B C12B C13B C14B -175.69(19) . . . . ?
Fe1B C12B C13B C14B 58.85(14) . . . . ?
C11B C12B C13B Fe1B -58.77(13) . . . . ?
C21B C12B C13B Fe1B 125.5(2) . . . . ?
C12B C13B C14B C15B 0.4(2) . . . . ?
Fe1B C13B C14B C15B 59.19(14) . . . . ?
C12B C13B C14B Fe1B -58.81(14) . . . . ?
C12B C11B C15B C14B 0.7(2) . . . . ?
C10B C11B C15B C14B -176.00(19) . . . . ?
Fe1B C11B C15B C14B -59.18(14) . . . . ?
C12B C11B C15B Fe1B 59.92(14) . . . . ?
C10B C11B C15B Fe1B -116.8(2) . . . . ?
C13B C14B C15B C11B -0.7(2) . . . . ?
Fe1B C14B C15B C11B 58.81(14) . . . . ?
C13B C14B C15B Fe1B -59.50(14) . . . . ?
C20B C16B C17B C18B -0.4(3) . . . . ?
Fe1B C16B C17B C18B -59.50(16) . . . . ?
C20B C16B C17B Fe1B 59.10(16) . . . . ?
C16B C17B C18B C19B 0.0(3) . . . . ?
Fe1B C17B C18B C19B -59.66(16) . . . . ?
C16B C17B C18B Fe1B 59.66(16) . . . . ?
C17B C18B C19B C20B 0.4(3) . . . . ?
Fe1B C18B C19B C20B -59.22(16) . . . . ?
C17B C18B C19B Fe1B 59.60(16) . . . . ?
C17B C16B C20B C19B 0.6(3) . . . . ?
Fe1B C16B C20B C19B 59.83(16) . . . . ?
C17B C16B C20B Fe1B -59.20(16) . . . . ?
C18B C19B C20B C16B -0.6(3) . . . . ?
Fe1B C19B C20B C16B -59.99(16) . . . . ?
C18B C19B C20B Fe1B 59.36(17) . . . . ?
C22B N3B C21B C12B -83.9(2) . . . . ?
C13B C12B C21B N3B 97.7(2) . . . . ?
C11B C12B C21B N3B -77.4(2) . . . . ?
Fe1B C12B C21B N3B -167.53(13) . . . . ?
C21B N3B C22B C23B 164.47(18) . . . . ?
N3B C22B C23B C26B -66.4(3) . . . . ?
N3B C22B C23B C25B 55.3(3) . . . . ?
N3B C22B C23B C24B 175.16(19) . . . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.062

