# 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. 
# 
#######################################################################

data_gk438
_database_code_depnum_ccdc_archive 'CCDC 1498867'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;

_audit_creation_date             2016-07-27T18:23:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C18 H28 Cl Fe O'
_chemical_formula_moiety         'C18 H26 Fe, Cl, H2 O'
_chemical_formula_weight         351.7

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.6240(5)
_cell_length_b                   9.5939(8)
_cell_length_c                   11.1935(8)
_cell_angle_alpha                91.012(6)
_cell_angle_beta                 102.395(6)
_cell_angle_gamma                107.446(7)
_cell_volume                     859.58(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4442
_cell_measurement_theta_min      2.392
_cell_measurement_theta_max      34.396

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.648
_exptl_crystal_size_mid          0.574
_exptl_crystal_size_min          0.197
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             374
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.08
1 0 0 0.1169
0 1 -1 0.3031
0 -1 1 0.298
0 -1 -1 0.2269
0 1 1 0.2332
0 0 1 0.2666
0 0 -1 0.3304


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.03
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
       CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.829

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.044944
_diffrn_orient_matrix_ub_12      -0.0230463
_diffrn_orient_matrix_ub_13      -0.0383726
_diffrn_orient_matrix_ub_21      -0.0746952
_diffrn_orient_matrix_ub_22      -0.0279613
_diffrn_orient_matrix_ub_23      -0.0462336
_diffrn_orient_matrix_ub_31      0.0158356
_diffrn_orient_matrix_ub_32      0.0688455
_diffrn_orient_matrix_ub_33      -0.0251438
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_number            12302
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         34.569
_diffrn_reflns_theta_full        33
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.931
_reflns_number_total             6826
_reflns_number_gt                5887
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
_refine_special_details          
;
Water molecule hydrogen atoms were located and refined with O-H distances
 restrained to ideal values.
Two reflections which were partially obscured by the beam stop were
omitted from the refinement.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.1747P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6826
_refine_ls_number_parameters     209
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0888
_refine_ls_wR_factor_gt          0.084
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0 0.5 0.5 0.00957(5) Uani 1 d . .
Fe2 Fe 0.5 0 0 0.00949(5) Uani 1 d . .
C11 C -0.06498(14) 0.27659(12) 0.45688(11) 0.0133(2) Uani 1 d . .
H11 H -0.0156 0.2129 0.5038 0.016 Uiso 1 calc . .
C12 C -0.20776(14) 0.31306(13) 0.47402(10) 0.01241(19) Uani 1 d . .
C121 C -0.30349(16) 0.25740(15) 0.56914(12) 0.0195(2) Uani 1 d . .
H12A H -0.4 0.1722 0.533 0.029 Uiso 1 calc . .
H12B H -0.3421 0.3348 0.5989 0.029 Uiso 1 calc . .
H12C H -0.2311 0.2287 0.6378 0.029 Uiso 1 calc . .
C13 C -0.23942(14) 0.41290(13) 0.38535(10) 0.0129(2) Uani 1 d . .
C131 C -0.37769(16) 0.47961(15) 0.36679(13) 0.0213(3) Uani 1 d . .
H13A H -0.4564 0.4392 0.2881 0.032 Uiso 1 calc . .
H13B H -0.3313 0.5862 0.3666 0.032 Uiso 1 calc . .
H13C H -0.4361 0.4573 0.4335 0.032 Uiso 1 calc . .
C14 C -0.11664(15) 0.43625(12) 0.31333(10) 0.0131(2) Uani 1 d . .
C141 C -0.10745(18) 0.53178(14) 0.20926(12) 0.0206(2) Uani 1 d . .
H14A H -0.0021 0.5441 0.1846 0.031 Uiso 1 calc . .
H14B H -0.1129 0.6279 0.2354 0.031 Uiso 1 calc . .
H14C H -0.2014 0.486 0.1396 0.031 Uiso 1 calc . .
C15 C -0.00833(14) 0.35145(13) 0.35757(11) 0.0135(2) Uani 1 d . .
C151 C 0.13610(17) 0.33827(15) 0.30986(13) 0.0209(2) Uani 1 d . .
H15A H 0.0987 0.2521 0.2503 0.031 Uiso 1 calc . .
H15B H 0.223 0.3275 0.3782 0.031 Uiso 1 calc . .
H15C H 0.1813 0.4265 0.2698 0.031 Uiso 1 calc . .
C21 C 0.68229(14) 0.12298(13) 0.14727(11) 0.0137(2) Uani 1 d . .
H21 H 0.7597 0.0869 0.2012 0.016 Uiso 1 calc . .
C22 C 0.70584(14) 0.18580(13) 0.03527(11) 0.0138(2) Uani 1 d . .
C221 C 0.85858(16) 0.20924(16) -0.01462(14) 0.0239(3) Uani 1 d . .
H22A H 0.8261 0.1951 -0.1045 0.036 Uiso 1 calc . .
H22B H 0.9159 0.1387 0.0168 0.036 Uiso 1 calc . .
H22C H 0.9337 0.3092 0.0112 0.036 Uiso 1 calc . .
C23 C 0.55844(15) 0.22427(13) -0.01765(11) 0.0139(2) Uani 1 d . .
C231 C 0.5263(2) 0.29505(15) -0.13436(13) 0.0244(3) Uani 1 d . .
H23A H 0.56 0.4016 -0.1162 0.037 Uiso 1 calc . .
H23B H 0.407 0.2584 -0.174 0.037 Uiso 1 calc . .
H23C H 0.5909 0.2715 -0.1895 0.037 Uiso 1 calc . .
C24 C 0.44629(14) 0.18521(13) 0.06304(11) 0.0134(2) Uani 1 d . .
C241 C 0.27795(16) 0.20536(16) 0.04343(13) 0.0209(2) Uani 1 d . .
H24A H 0.2118 0.1401 0.0931 0.031 Uiso 1 calc . .
H24B H 0.2211 0.1818 -0.0436 0.031 Uiso 1 calc . .
H24C H 0.2903 0.3074 0.0679 0.031 Uiso 1 calc . .
C25 C 0.52334(14) 0.12327(13) 0.16491(10) 0.01255(19) Uani 1 d . .
C251 C 0.45049(17) 0.06749(15) 0.27093(12) 0.0196(2) Uani 1 d . .
H25A H 0.513 0.0068 0.3155 0.029 Uiso 1 calc . .
H25B H 0.3333 0.0085 0.2407 0.029 Uiso 1 calc . .
H25C H 0.4574 0.1506 0.3262 0.029 Uiso 1 calc . .
Cl1 Cl 0.02289(4) 0.06497(4) 0.72150(3) 0.02049(7) Uani 1 d . .
O1 O 0.26236(14) 0.10323(13) 0.52830(12) 0.0298(2) Uani 1 d . .
H1B H 0.198(3) 0.062(2) 0.4633(17) 0.052(7) Uiso 1 d . .
H1A H 0.199(3) 0.085(3) 0.575(2) 0.059(8) Uiso 1 d . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C11 2.0660(11) . ?
Fe1 C11 2.0660(12) 2_566 ?
Fe1 C12 2.0839(11) . ?
Fe1 C12 2.0839(11) 2_566 ?
Fe1 C15 2.0946(12) 2_566 ?
Fe1 C15 2.0946(12) . ?
Fe1 C13 2.0972(11) . ?
Fe1 C13 2.0973(11) 2_566 ?
Fe1 C14 2.1061(11) 2_566 ?
Fe1 C14 2.1061(11) . ?
Fe2 C22 2.0643(11) 2_655 ?
Fe2 C22 2.0643(11) . ?
Fe2 C21 2.0706(12) . ?
Fe2 C21 2.0706(12) 2_655 ?
Fe2 C23 2.0808(12) . ?
Fe2 C23 2.0809(12) 2_655 ?
Fe2 C24 2.1117(12) 2_655 ?
Fe2 C24 2.1117(12) . ?
Fe2 C25 2.1136(11) 2_655 ?
Fe2 C25 2.1136(11) . ?
C11 C12 1.4257(16) . ?
C11 C15 1.4288(16) . ?
C11 H11 0.95 . ?
C12 C13 1.4321(16) . ?
C12 C121 1.4944(16) . ?
C121 H12A 0.98 . ?
C121 H12B 0.98 . ?
C121 H12C 0.98 . ?
C13 C14 1.4325(17) . ?
C13 C131 1.4936(17) . ?
C131 H13A 0.98 . ?
C131 H13B 0.98 . ?
C131 H13C 0.98 . ?
C14 C15 1.4321(16) . ?
C14 C141 1.4956(16) . ?
C141 H14A 0.98 . ?
C141 H14B 0.98 . ?
C141 H14C 0.98 . ?
C15 C151 1.4933(17) . ?
C151 H15A 0.98 . ?
C151 H15B 0.98 . ?
C151 H15C 0.98 . ?
C21 C25 1.4271(16) . ?
C21 C22 1.4279(17) . ?
C21 H21 0.95 . ?
C22 C23 1.4383(17) . ?
C22 C221 1.4967(17) . ?
C221 H22A 0.98 . ?
C221 H22B 0.98 . ?
C221 H22C 0.98 . ?
C23 C24 1.4357(16) . ?
C23 C231 1.4943(17) . ?
C231 H23A 0.98 . ?
C231 H23B 0.98 . ?
C231 H23C 0.98 . ?
C24 C25 1.4249(16) . ?
C24 C241 1.4920(17) . ?
C241 H24A 0.98 . ?
C241 H24B 0.98 . ?
C241 H24C 0.98 . ?
C25 C251 1.4935(17) . ?
C251 H25A 0.98 . ?
C251 H25B 0.98 . ?
C251 H25C 0.98 . ?
O1 H1B 0.822(16) . ?
O1 H1A 0.817(16) . ?

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
C11 Fe1 C11 180 . 2_566 ?
C11 Fe1 C12 40.19(5) . . ?
C11 Fe1 C12 139.81(5) 2_566 . ?
C11 Fe1 C12 139.82(5) . 2_566 ?
C11 Fe1 C12 40.18(5) 2_566 2_566 ?
C12 Fe1 C12 180 . 2_566 ?
C11 Fe1 C15 139.84(5) . 2_566 ?
C11 Fe1 C15 40.16(4) 2_566 2_566 ?
C12 Fe1 C15 112.48(5) . 2_566 ?
C12 Fe1 C15 67.52(5) 2_566 2_566 ?
C11 Fe1 C15 40.16(5) . . ?
C11 Fe1 C15 139.84(5) 2_566 . ?
C12 Fe1 C15 67.52(5) . . ?
C12 Fe1 C15 112.48(5) 2_566 . ?
C15 Fe1 C15 180 2_566 . ?
C11 Fe1 C13 67.24(5) . . ?
C11 Fe1 C13 112.76(5) 2_566 . ?
C12 Fe1 C13 40.06(4) . . ?
C12 Fe1 C13 139.94(4) 2_566 . ?
C15 Fe1 C13 112.81(5) 2_566 . ?
C15 Fe1 C13 67.19(5) . . ?
C11 Fe1 C13 112.76(5) . 2_566 ?
C11 Fe1 C13 67.24(5) 2_566 2_566 ?
C12 Fe1 C13 139.94(4) . 2_566 ?
C12 Fe1 C13 40.06(4) 2_566 2_566 ?
C15 Fe1 C13 67.19(5) 2_566 2_566 ?
C15 Fe1 C13 112.81(5) . 2_566 ?
C13 Fe1 C13 180 . 2_566 ?
C11 Fe1 C14 112.91(4) . 2_566 ?
C11 Fe1 C14 67.09(4) 2_566 2_566 ?
C12 Fe1 C14 112.81(4) . 2_566 ?
C12 Fe1 C14 67.19(4) 2_566 2_566 ?
C15 Fe1 C14 39.87(5) 2_566 2_566 ?
C15 Fe1 C14 140.13(5) . 2_566 ?
C13 Fe1 C14 140.15(5) . 2_566 ?
C13 Fe1 C14 39.85(5) 2_566 2_566 ?
C11 Fe1 C14 67.09(4) . . ?
C11 Fe1 C14 112.91(4) 2_566 . ?
C12 Fe1 C14 67.19(4) . . ?
C12 Fe1 C14 112.81(4) 2_566 . ?
C15 Fe1 C14 140.13(5) 2_566 . ?
C15 Fe1 C14 39.87(5) . . ?
C13 Fe1 C14 39.85(5) . . ?
C13 Fe1 C14 140.15(5) 2_566 . ?
C14 Fe1 C14 180.00(7) 2_566 . ?
C22 Fe2 C22 180.00(5) 2_655 . ?
C22 Fe2 C21 139.60(5) 2_655 . ?
C22 Fe2 C21 40.40(5) . . ?
C22 Fe2 C21 40.40(5) 2_655 2_655 ?
C22 Fe2 C21 139.60(5) . 2_655 ?
C21 Fe2 C21 180 . 2_655 ?
C22 Fe2 C23 139.40(5) 2_655 . ?
C22 Fe2 C23 40.60(5) . . ?
C21 Fe2 C23 67.59(5) . . ?
C21 Fe2 C23 112.41(5) 2_655 . ?
C22 Fe2 C23 40.60(5) 2_655 2_655 ?
C22 Fe2 C23 139.40(5) . 2_655 ?
C21 Fe2 C23 112.41(5) . 2_655 ?
C21 Fe2 C23 67.59(5) 2_655 2_655 ?
C23 Fe2 C23 180 . 2_655 ?
C22 Fe2 C24 67.60(5) 2_655 2_655 ?
C22 Fe2 C24 112.40(5) . 2_655 ?
C21 Fe2 C24 113.12(5) . 2_655 ?
C21 Fe2 C24 66.88(5) 2_655 2_655 ?
C23 Fe2 C24 139.96(5) . 2_655 ?
C23 Fe2 C24 40.04(5) 2_655 2_655 ?
C22 Fe2 C24 112.40(5) 2_655 . ?
C22 Fe2 C24 67.60(5) . . ?
C21 Fe2 C24 66.88(5) . . ?
C21 Fe2 C24 113.12(5) 2_655 . ?
C23 Fe2 C24 40.04(5) . . ?
C23 Fe2 C24 139.96(5) 2_655 . ?
C24 Fe2 C24 180.00(6) 2_655 . ?
C22 Fe2 C25 67.49(5) 2_655 2_655 ?
C22 Fe2 C25 112.51(5) . 2_655 ?
C21 Fe2 C25 140.13(4) . 2_655 ?
C21 Fe2 C25 39.87(4) 2_655 2_655 ?
C23 Fe2 C25 112.96(5) . 2_655 ?
C23 Fe2 C25 67.04(5) 2_655 2_655 ?
C24 Fe2 C25 39.42(4) 2_655 2_655 ?
C24 Fe2 C25 140.58(4) . 2_655 ?
C22 Fe2 C25 112.51(5) 2_655 . ?
C22 Fe2 C25 67.49(5) . . ?
C21 Fe2 C25 39.87(4) . . ?
C21 Fe2 C25 140.13(4) 2_655 . ?
C23 Fe2 C25 67.04(5) . . ?
C23 Fe2 C25 112.96(5) 2_655 . ?
C24 Fe2 C25 140.58(4) 2_655 . ?
C24 Fe2 C25 39.42(4) . . ?
C25 Fe2 C25 180 2_655 . ?
C12 C11 C15 108.88(10) . . ?
C12 C11 Fe1 70.58(7) . . ?
C15 C11 Fe1 71.00(6) . . ?
C12 C11 H11 125.6 . . ?
C15 C11 H11 125.6 . . ?
Fe1 C11 H11 124.5 . . ?
C11 C12 C13 107.53(10) . . ?
C11 C12 C121 125.39(11) . . ?
C13 C12 C121 127.07(11) . . ?
C11 C12 Fe1 69.23(6) . . ?
C13 C12 Fe1 70.47(6) . . ?
C121 C12 Fe1 124.98(8) . . ?
C12 C121 H12A 109.5 . . ?
C12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C12 C13 C14 108.06(10) . . ?
C12 C13 C131 127.03(11) . . ?
C14 C13 C131 124.90(11) . . ?
C12 C13 Fe1 69.47(6) . . ?
C14 C13 Fe1 70.41(6) . . ?
C131 C13 Fe1 126.93(9) . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C15 C14 C13 108.14(10) . . ?
C15 C14 C141 126.88(11) . . ?
C13 C14 C141 124.98(11) . . ?
C15 C14 Fe1 69.63(7) . . ?
C13 C14 Fe1 69.74(6) . . ?
C141 C14 Fe1 126.87(8) . . ?
C14 C141 H14A 109.5 . . ?
C14 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C14 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C11 C15 C14 107.40(10) . . ?
C11 C15 C151 124.85(11) . . ?
C14 C15 C151 127.75(11) . . ?
C11 C15 Fe1 68.84(7) . . ?
C14 C15 Fe1 70.50(7) . . ?
C151 C15 Fe1 126.77(9) . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C25 C21 C22 108.79(10) . . ?
C25 C21 Fe2 71.69(6) . . ?
C22 C21 Fe2 69.56(7) . . ?
C25 C21 H21 125.6 . . ?
C22 C21 H21 125.6 . . ?
Fe2 C21 H21 124.7 . . ?
C21 C22 C23 107.35(10) . . ?
C21 C22 C221 125.51(11) . . ?
C23 C22 C221 127.13(11) . . ?
C21 C22 Fe2 70.04(6) . . ?
C23 C22 Fe2 70.32(6) . . ?
C221 C22 Fe2 125.91(9) . . ?
C22 C221 H22A 109.5 . . ?
C22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C24 C23 C22 107.88(10) . . ?
C24 C23 C231 125.23(11) . . ?
C22 C23 C231 126.88(11) . . ?
C24 C23 Fe2 71.14(7) . . ?
C22 C23 Fe2 69.08(6) . . ?
C231 C23 Fe2 126.22(9) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C25 C24 C23 108.15(10) . . ?
C25 C24 C241 125.89(11) . . ?
C23 C24 C241 125.96(11) . . ?
C25 C24 Fe2 70.36(7) . . ?
C23 C24 Fe2 68.82(6) . . ?
C241 C24 Fe2 126.27(9) . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C24 C25 C21 107.84(10) . . ?
C24 C25 C251 126.18(11) . . ?
C21 C25 C251 125.98(11) . . ?
C24 C25 Fe2 70.22(7) . . ?
C21 C25 Fe2 68.45(7) . . ?
C251 C25 Fe2 126.48(8) . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
H1B O1 H1A 101(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B Cl1 0.822(16) 2.495(16) 3.3138(13) 173(2) 2_556
O1 H1A Cl1 0.817(16) 2.439(17) 3.2507(13) 172(2) .

####################################################################### 
# 
# 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_gk409
_database_code_depnum_ccdc_archive 'CCDC 1498868'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;

_audit_creation_date             2015-11-10T08:39:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C22 H30 Fe O2'
_chemical_formula_moiety         'C22 H30 Fe O2'
_chemical_formula_weight         382.31

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.8130(2)
_cell_length_b                   9.9015(2)
_cell_length_c                   13.7349(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.2620(10)
_cell_angle_gamma                90
_cell_volume                     1870.60(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5150
_cell_measurement_theta_min      2.518
_cell_measurement_theta_max      31.906

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.426
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.128
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0678
-1 -1 0 0.06
1 -1 0 0.0658
0 0 1 0.1954
0 0 -1 0.2077
-1 1 0 0.0773


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Oxford Diffraction Ltd.

;
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.915

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0510591
_diffrn_orient_matrix_ub_12      0.0068307
_diffrn_orient_matrix_ub_13      0.0006432
_diffrn_orient_matrix_ub_21      0.0052661
_diffrn_orient_matrix_ub_22      0.071128
_diffrn_orient_matrix_ub_23      0.0037272
_diffrn_orient_matrix_ub_31      -0.0050011
_diffrn_orient_matrix_ub_32      0.0052849
_diffrn_orient_matrix_ub_33      -0.0517067
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_number            9835
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.535
_diffrn_reflns_theta_max         32.055
_diffrn_reflns_theta_full        30
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.943
_reflns_number_total             3090
_reflns_number_gt                2874
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0348P)²+1.2507P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3090
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.028
_refine_ls_wR_factor_ref         0.074
_refine_ls_wR_factor_gt          0.0717
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.062

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5 0.64867(2) 0.25 0.00928(7) Uani 1 d . .
C1 C 0.53184(7) 0.53175(10) 0.13449(7) 0.01141(17) Uani 1 d . .
C2 C 0.43693(7) 0.59524(11) 0.11487(7) 0.01234(18) Uani 1 d . .
C3 C 0.45165(7) 0.73780(11) 0.11805(8) 0.01360(18) Uani 1 d . .
C4 C 0.55289(7) 0.76405(10) 0.14108(8) 0.01314(18) Uani 1 d . .
C5 C 0.60346(7) 0.63868(10) 0.15162(7) 0.01183(18) Uani 1 d . .
C6 C 0.55473(8) 0.38565(11) 0.14011(8) 0.01562(19) Uani 1 d . .
O6 O 0.63774(7) 0.34588(9) 0.16273(8) 0.0260(2) Uani 1 d . .
C61 C 0.47506(9) 0.28283(12) 0.11672(9) 0.0223(2) Uani 1 d . .
H61A H 0.504 0.1931 0.1113 0.033 Uiso 1 calc . .
H61B H 0.4382 0.3065 0.0547 0.033 Uiso 1 calc . .
H61C H 0.4314 0.2822 0.169 0.033 Uiso 1 calc . .
C7 C 0.33865(8) 0.53176(13) 0.09163(8) 0.0191(2) Uani 1 d . .
H7A H 0.2879 0.5994 0.0984 0.029 Uiso 1 calc . .
H7B H 0.3307 0.4569 0.1369 0.029 Uiso 1 calc . .
H7C H 0.3333 0.4975 0.0244 0.029 Uiso 1 calc . .
C8 C 0.37487(9) 0.84301(12) 0.09493(10) 0.0220(2) Uani 1 d . .
H8A H 0.3617 0.8514 0.0239 0.033 Uiso 1 calc . .
H8B H 0.3976 0.9299 0.1225 0.033 Uiso 1 calc . .
H8C H 0.3152 0.8164 0.1233 0.033 Uiso 1 calc . .
C9 C 0.59942(9) 0.90108(12) 0.14798(10) 0.0228(2) Uani 1 d . .
H9A H 0.6135 0.9308 0.0827 0.034 Uiso 1 calc . .
H9B H 0.6601 0.8964 0.1908 0.034 Uiso 1 calc . .
H9C H 0.5551 0.9655 0.175 0.034 Uiso 1 calc . .
C10 C 0.71199(7) 0.62719(12) 0.17132(9) 0.0176(2) Uani 1 d . .
H10A H 0.742 0.6341 0.1096 0.026 Uiso 1 calc . .
H10B H 0.7285 0.5398 0.202 0.026 Uiso 1 calc . .
H10C H 0.7362 0.7002 0.2152 0.026 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C1 2.0441(10) 2_655 ?
Fe1 C1 2.0442(10) . ?
Fe1 C2 2.0462(10) 2_655 ?
Fe1 C2 2.0462(10) . ?
Fe1 C5 2.0571(10) 2_655 ?
Fe1 C5 2.0572(10) . ?
Fe1 C4 2.0683(10) . ?
Fe1 C4 2.0683(10) 2_655 ?
Fe1 C3 2.0706(10) . ?
Fe1 C3 2.0706(10) 2_655 ?
C1 C5 1.4533(13) . ?
C1 C2 1.4566(13) . ?
C1 C6 1.4812(14) . ?
C2 C3 1.4262(15) . ?
C2 C7 1.5035(14) . ?
C3 C4 1.4291(14) . ?
C3 C8 1.4996(14) . ?
C4 C5 1.4252(14) . ?
C4 C9 1.5006(15) . ?
C5 C10 1.5030(14) . ?
C6 O6 1.2253(14) . ?
C6 C61 1.5119(16) . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?

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
C1 Fe1 C1 111.01(6) 2_655 . ?
C1 Fe1 C2 41.72(4) 2_655 2_655 ?
C1 Fe1 C2 116.97(4) . 2_655 ?
C1 Fe1 C2 116.97(4) 2_655 . ?
C1 Fe1 C2 41.72(4) . . ?
C2 Fe1 C2 150.03(6) 2_655 . ?
C1 Fe1 C5 41.51(4) 2_655 2_655 ?
C1 Fe1 C5 133.98(4) . 2_655 ?
C2 Fe1 C5 69.84(4) 2_655 2_655 ?
C2 Fe1 C5 108.65(4) . 2_655 ?
C1 Fe1 C5 133.98(4) 2_655 . ?
C1 Fe1 C5 41.51(4) . . ?
C2 Fe1 C5 108.65(4) 2_655 . ?
C2 Fe1 C5 69.84(4) . . ?
C5 Fe1 C5 174.49(6) 2_655 . ?
C1 Fe1 C4 171.75(4) 2_655 . ?
C1 Fe1 C4 68.65(4) . . ?
C2 Fe1 C4 130.52(4) 2_655 . ?
C2 Fe1 C4 68.65(4) . . ?
C5 Fe1 C4 144.53(4) 2_655 . ?
C5 Fe1 C4 40.42(4) . . ?
C1 Fe1 C4 68.65(4) 2_655 2_655 ?
C1 Fe1 C4 171.75(4) . 2_655 ?
C2 Fe1 C4 68.65(4) 2_655 2_655 ?
C2 Fe1 C4 130.52(4) . 2_655 ?
C5 Fe1 C4 40.42(4) 2_655 2_655 ?
C5 Fe1 C4 144.53(4) . 2_655 ?
C4 Fe1 C4 112.94(6) . 2_655 ?
C1 Fe1 C3 147.73(4) 2_655 . ?
C1 Fe1 C3 68.72(4) . . ?
C2 Fe1 C3 168.64(4) 2_655 . ?
C2 Fe1 C3 40.53(4) . . ?
C5 Fe1 C3 114.06(4) 2_655 . ?
C5 Fe1 C3 68.49(4) . . ?
C4 Fe1 C3 40.40(4) . . ?
C4 Fe1 C3 106.90(4) 2_655 . ?
C1 Fe1 C3 68.73(4) 2_655 2_655 ?
C1 Fe1 C3 147.73(4) . 2_655 ?
C2 Fe1 C3 40.53(4) 2_655 2_655 ?
C2 Fe1 C3 168.64(4) . 2_655 ?
C5 Fe1 C3 68.49(4) 2_655 2_655 ?
C5 Fe1 C3 114.06(4) . 2_655 ?
C4 Fe1 C3 106.90(4) . 2_655 ?
C4 Fe1 C3 40.40(4) 2_655 2_655 ?
C3 Fe1 C3 129.55(6) . 2_655 ?
C5 C1 C2 107.66(8) . . ?
C5 C1 C6 124.35(9) . . ?
C2 C1 C6 127.97(9) . . ?
C5 C1 Fe1 69.73(5) . . ?
C2 C1 Fe1 69.21(5) . . ?
C6 C1 Fe1 124.94(7) . . ?
C3 C2 C1 107.35(8) . . ?
C3 C2 C7 122.93(9) . . ?
C1 C2 C7 129.70(10) . . ?
C3 C2 Fe1 70.65(6) . . ?
C1 C2 Fe1 69.06(5) . . ?
C7 C2 Fe1 126.99(7) . . ?
C2 C3 C4 108.70(9) . . ?
C2 C3 C8 125.81(10) . . ?
C4 C3 C8 125.39(10) . . ?
C2 C3 Fe1 68.81(6) . . ?
C4 C3 Fe1 69.71(6) . . ?
C8 C3 Fe1 130.28(8) . . ?
C5 C4 C3 108.94(9) . . ?
C5 C4 C9 125.31(9) . . ?
C3 C4 C9 125.68(10) . . ?
C5 C4 Fe1 69.37(6) . . ?
C3 C4 Fe1 69.89(6) . . ?
C9 C4 Fe1 129.15(8) . . ?
C4 C5 C1 107.34(8) . . ?
C4 C5 C10 123.75(9) . . ?
C1 C5 C10 128.82(9) . . ?
C4 C5 Fe1 70.21(6) . . ?
C1 C5 Fe1 68.77(5) . . ?
C10 C5 Fe1 128.83(8) . . ?
O6 C6 C1 121.15(10) . . ?
O6 C6 C61 118.92(10) . . ?
C1 C6 C61 119.93(10) . . ?
C6 C61 H61A 109.5 . . ?
C6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

####################################################################### 
# 
# 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_gk422
_database_code_depnum_ccdc_archive 'CCDC 1498869'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;

_audit_creation_date             2016-03-13T14:17:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C22 H28 Cl2 Fe'
_chemical_formula_moiety         'C22 H28 Cl2 Fe'
_chemical_formula_weight         419.19
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.2779(2)
_cell_length_b                   11.6313(2)
_cell_length_c                   17.0381(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.777(2)
_cell_angle_gamma                90
_cell_volume                     1960.09(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12084
_cell_measurement_theta_min      2.097
_cell_measurement_theta_max      32.374

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.382
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 3 0 0.106
-1 0 0 0.1413
0 0 -1 0.0326
0 0 1 0.0077
-1 -2 0 0.2395
-4 5 0 0.1315
4 -5 0 0.1283
3 -5 0 0.141


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
     CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)

;
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.959

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0109697
_diffrn_orient_matrix_ub_12      0.0025167
_diffrn_orient_matrix_ub_13      -0.0428854
_diffrn_orient_matrix_ub_21      -0.0484501
_diffrn_orient_matrix_ub_22      0.0442002
_diffrn_orient_matrix_ub_23      -0.0023254
_diffrn_orient_matrix_ub_31      0.0517313
_diffrn_orient_matrix_ub_32      0.0419601
_diffrn_orient_matrix_ub_33      0.0049876
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_number            26961
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.059
_diffrn_reflns_theta_max         32.75
_diffrn_reflns_theta_full        31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.929
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.928
_reflns_number_total             12931
_reflns_number_gt                11532
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12931
_refine_ls_number_parameters     468
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.102
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.188(16)
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.098

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.01448(4) 0.25000(4) 0.24724(3) 0.01068(10) Uani 1 d . .
C11 C 0.1458(3) 0.3056(3) 0.1826(2) 0.0143(6) Uani 1 d . .
C111 C 0.1865(3) 0.2605(4) 0.1125(2) 0.0187(6) Uani 1 d . .
Cl1 Cl 0.05747(10) 0.23111(11) 0.02208(5) 0.0328(2) Uani 1 d . .
C112 C 0.3124(4) 0.2454(4) 0.1089(2) 0.0255(7) Uani 1 d . .
H11A H 0.3859 0.2644 0.1544 0.031 Uiso 1 calc . .
H11B H 0.3294 0.2155 0.0607 0.031 Uiso 1 calc . .
C12 C 0.2179(3) 0.2818(3) 0.2667(2) 0.0134(6) Uani 1 d . .
C121 C 0.3315(3) 0.1985(3) 0.2970(2) 0.0189(7) Uani 1 d . .
H12A H 0.4177 0.237 0.3007 0.028 Uiso 1 calc . .
H12B H 0.3206 0.1336 0.2591 0.028 Uiso 1 calc . .
H12C H 0.3304 0.1703 0.351 0.028 Uiso 1 calc . .
C13 C 0.1637(3) 0.3552(3) 0.3168(2) 0.0144(6) Uani 1 d . .
C131 C 0.2156(4) 0.3649(3) 0.4077(2) 0.0200(7) Uani 1 d . .
H13A H 0.2401 0.2884 0.4312 0.03 Uiso 1 calc . .
H13B H 0.1451 0.3979 0.4298 0.03 Uiso 1 calc . .
H13C H 0.2954 0.4148 0.4216 0.03 Uiso 1 calc . .
C14 C 0.0575(3) 0.4229(3) 0.2657(2) 0.0143(6) Uani 1 d . .
C141 C -0.0220(4) 0.5144(3) 0.2941(2) 0.0214(7) Uani 1 d . .
H14A H -0.0436 0.4885 0.3438 0.032 Uiso 1 calc . .
H14B H -0.1059 0.5293 0.2515 0.032 Uiso 1 calc . .
H14C H 0.0317 0.5851 0.3056 0.032 Uiso 1 calc . .
C15 C 0.0455(3) 0.3931(3) 0.1823(2) 0.0148(6) Uani 1 d . .
C151 C -0.0458(4) 0.4529(3) 0.1102(2) 0.0239(8) Uani 1 d . .
H15A H 0.0067 0.5086 0.0882 0.036 Uiso 1 calc . .
H15B H -0.1175 0.493 0.1271 0.036 Uiso 1 calc . .
H15C H -0.0861 0.3961 0.0681 0.036 Uiso 1 calc . .
C21 C -0.0838(3) 0.1724(3) 0.3240(2) 0.0131(6) Uani 1 d . .
C211 C -0.0776(3) 0.1868(3) 0.4105(2) 0.0162(6) Uani 1 d . .
Cl2 Cl -0.11027(11) 0.32385(9) 0.44372(6) 0.0291(2) Uani 1 d . .
C212 C -0.0562(3) 0.1009(4) 0.4669(2) 0.0216(7) Uani 1 d . .
H21A H -0.0438 0.0241 0.4513 0.026 Uiso 1 calc . .
H21B H -0.0537 0.1178 0.5219 0.026 Uiso 1 calc . .
C22 C -0.1801(3) 0.2223(3) 0.2543(2) 0.0146(6) Uani 1 d . .
C221 C -0.2912(3) 0.3042(3) 0.2549(2) 0.0202(7) Uani 1 d . .
H22A H -0.3354 0.3287 0.1989 0.03 Uiso 1 calc . .
H22B H -0.2538 0.3715 0.288 0.03 Uiso 1 calc . .
H22C H -0.3575 0.2663 0.278 0.03 Uiso 1 calc . .
C23 C -0.1602(3) 0.1676(3) 0.1825(2) 0.0156(6) Uani 1 d . .
C231 C -0.2450(4) 0.1908(3) 0.0972(2) 0.0220(7) Uani 1 d . .
H23A H -0.1902 0.1799 0.0589 0.033 Uiso 1 calc . .
H23B H -0.2784 0.2701 0.0934 0.033 Uiso 1 calc . .
H23C H -0.3219 0.1377 0.0836 0.033 Uiso 1 calc . .
C24 C -0.0522(3) 0.0865(3) 0.2072(2) 0.0149(6) Uani 1 d . .
C241 C -0.0017(4) 0.0077(3) 0.1523(2) 0.0231(7) Uani 1 d . .
H24A H 0.0973 0.0052 0.1699 0.035 Uiso 1 calc . .
H24B H -0.0316 0.0361 0.0961 0.035 Uiso 1 calc . .
H24C H -0.0378 -0.0697 0.155 0.035 Uiso 1 calc . .
C25 C -0.0032(3) 0.0889(3) 0.2939(2) 0.0138(6) Uani 1 d . .
C251 C 0.1089(3) 0.0154(3) 0.3441(2) 0.0181(7) Uani 1 d . .
H25A H 0.0712 -0.0566 0.3583 0.027 Uiso 1 calc . .
H25B H 0.1553 0.0565 0.394 0.027 Uiso 1 calc . .
H25C H 0.1734 -0.0019 0.3126 0.027 Uiso 1 calc . .
Fe2 Fe 0.51400(4) 0.76153(4) 0.25767(3) 0.01049(10) Uani 1 d . .
C31 C 0.5458(4) 0.6211(3) 0.1916(2) 0.0157(6) Uani 1 d . .
C311 C 0.4614(4) 0.5673(3) 0.1174(2) 0.0190(7) Uani 1 d . .
Cl3 Cl 0.55453(11) 0.50717(11) 0.05478(6) 0.0357(2) Uani 1 d . .
C312 C 0.3281(4) 0.5504(3) 0.0970(2) 0.0249(8) Uani 1 d . .
H31A H 0.2767 0.5745 0.1328 0.03 Uiso 1 calc . .
H31B H 0.2844 0.5143 0.0468 0.03 Uiso 1 calc . .
C32 C 0.5473(3) 0.5868(3) 0.2733(2) 0.0131(6) Uani 1 d . .
C321 C 0.4626(4) 0.4939(3) 0.2955(2) 0.0186(7) Uani 1 d . .
H32A H 0.4991 0.474 0.3532 0.028 Uiso 1 calc . .
H32B H 0.464 0.4258 0.2619 0.028 Uiso 1 calc . .
H32C H 0.3694 0.5211 0.286 0.028 Uiso 1 calc . .
C33 C 0.6532(3) 0.6492(3) 0.3283(2) 0.0148(6) Uani 1 d . .
C331 C 0.6951(4) 0.6344(3) 0.4193(2) 0.0215(7) Uani 1 d . .
H33A H 0.7422 0.5608 0.4332 0.032 Uiso 1 calc . .
H33B H 0.6147 0.6353 0.4398 0.032 Uiso 1 calc . .
H33C H 0.7556 0.6973 0.4443 0.032 Uiso 1 calc . .
C34 C 0.7171(3) 0.7216(3) 0.2822(2) 0.0171(7) Uani 1 d . .
C341 C 0.8356(4) 0.7992(3) 0.3159(3) 0.0254(8) Uani 1 d . .
H34A H 0.8388 0.8205 0.372 0.038 Uiso 1 calc . .
H34B H 0.8264 0.8687 0.2823 0.038 Uiso 1 calc . .
H34C H 0.9192 0.759 0.3153 0.038 Uiso 1 calc . .
C35 C 0.6511(4) 0.7052(3) 0.1975(2) 0.0172(7) Uani 1 d . .
C351 C 0.6901(4) 0.7611(4) 0.1275(2) 0.0276(8) Uani 1 d . .
H35A H 0.7214 0.8397 0.1427 0.041 Uiso 1 calc . .
H35B H 0.6115 0.7632 0.0797 0.041 Uiso 1 calc . .
H35C H 0.7628 0.7168 0.1147 0.041 Uiso 1 calc . .
C41 C 0.4044(3) 0.8396(3) 0.32752(19) 0.0126(6) Uani 1 d . .
C411 C 0.3899(3) 0.8137(3) 0.4089(2) 0.0174(7) Uani 1 d . .
Cl4 Cl 0.33150(11) 0.67521(9) 0.42419(6) 0.0299(2) Uani 1 d . .
C412 C 0.4122(4) 0.8860(4) 0.4717(2) 0.0253(8) Uani 1 d . .
H41A H 0.4404 0.9626 0.4659 0.03 Uiso 1 calc . .
H41B H 0.4 0.8611 0.5223 0.03 Uiso 1 calc . .
C42 C 0.5041(3) 0.9177(3) 0.3121(2) 0.0132(6) Uani 1 d . .
C421 C 0.6140(3) 0.9794(3) 0.3736(2) 0.0191(7) Uani 1 d . .
H42A H 0.6885 0.9966 0.3498 0.029 Uiso 1 calc . .
H42B H 0.6472 0.9306 0.4218 0.029 Uiso 1 calc . .
H42C H 0.5783 1.0512 0.3895 0.029 Uiso 1 calc . .
C43 C 0.4767(3) 0.9315(3) 0.2260(2) 0.0136(6) Uani 1 d . .
C431 C 0.5512(3) 1.0093(3) 0.1837(2) 0.0182(6) Uani 1 d . .
H43A H 0.5155 1.0876 0.1826 0.027 Uiso 1 calc . .
H43B H 0.5396 0.9824 0.1277 0.027 Uiso 1 calc . .
H43C H 0.6476 1.0091 0.213 0.027 Uiso 1 calc . .
C44 C 0.3610(3) 0.8630(3) 0.1875(2) 0.0136(6) Uani 1 d . .
C441 C 0.2972(4) 0.8597(3) 0.0974(2) 0.0199(7) Uani 1 d . .
H44A H 0.2412 0.7905 0.0836 0.03 Uiso 1 calc . .
H44B H 0.3681 0.8582 0.0688 0.03 Uiso 1 calc . .
H44C H 0.2408 0.9281 0.0809 0.03 Uiso 1 calc . .
C45 C 0.3162(3) 0.8058(3) 0.2495(2) 0.0134(6) Uani 1 d . .
C451 C 0.1901(3) 0.7337(3) 0.2350(2) 0.0207(7) Uani 1 d . .
H45A H 0.1442 0.7318 0.1765 0.031 Uiso 1 calc . .
H45B H 0.1295 0.7671 0.2645 0.031 Uiso 1 calc . .
H45C H 0.2144 0.6553 0.2546 0.031 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C12 2.059(3) . ?
Fe1 C22 2.061(3) . ?
Fe1 C25 2.062(3) . ?
Fe1 C11 2.065(3) . ?
Fe1 C14 2.065(3) . ?
Fe1 C13 2.065(3) . ?
Fe1 C21 2.066(3) . ?
Fe1 C23 2.069(3) . ?
Fe1 C15 2.071(3) . ?
Fe1 C24 2.073(3) . ?
C11 C15 1.448(5) . ?
C11 C12 1.450(5) . ?
C11 C111 1.465(5) . ?
C111 C112 1.324(5) . ?
C111 Cl1 1.772(3) . ?
C112 H11A 0.95 . ?
C112 H11B 0.95 . ?
C12 C13 1.424(5) . ?
C12 C121 1.497(5) . ?
C121 H12A 0.98 . ?
C121 H12B 0.98 . ?
C121 H12C 0.98 . ?
C13 C14 1.432(5) . ?
C13 C131 1.500(5) . ?
C131 H13A 0.98 . ?
C131 H13B 0.98 . ?
C131 H13C 0.98 . ?
C14 C15 1.435(5) . ?
C14 C141 1.500(5) . ?
C141 H14A 0.98 . ?
C141 H14B 0.98 . ?
C141 H14C 0.98 . ?
C15 C151 1.499(5) . ?
C151 H15A 0.98 . ?
C151 H15B 0.98 . ?
C151 H15C 0.98 . ?
C21 C22 1.445(5) . ?
C21 C25 1.457(5) . ?
C21 C211 1.466(4) . ?
C211 C212 1.362(5) . ?
C211 Cl2 1.755(4) . ?
C212 H21A 0.95 . ?
C212 H21B 0.95 . ?
C22 C23 1.443(5) . ?
C22 C221 1.489(5) . ?
C221 H22A 0.98 . ?
C221 H22B 0.98 . ?
C221 H22C 0.98 . ?
C23 C24 1.430(5) . ?
C23 C231 1.502(5) . ?
C231 H23A 0.98 . ?
C231 H23B 0.98 . ?
C231 H23C 0.98 . ?
C24 C25 1.425(5) . ?
C24 C241 1.500(5) . ?
C241 H24A 0.98 . ?
C241 H24B 0.98 . ?
C241 H24C 0.98 . ?
C25 C251 1.502(5) . ?
C251 H25A 0.98 . ?
C251 H25B 0.98 . ?
C251 H25C 0.98 . ?
Fe2 C42 2.055(3) . ?
Fe2 C43 2.058(3) . ?
Fe2 C31 2.059(3) . ?
Fe2 C41 2.059(3) . ?
Fe2 C35 2.062(3) . ?
Fe2 C45 2.065(3) . ?
Fe2 C33 2.066(3) . ?
Fe2 C32 2.067(4) . ?
Fe2 C34 2.067(3) . ?
Fe2 C44 2.067(3) . ?
C31 C35 1.442(5) . ?
C31 C32 1.444(5) . ?
C31 C311 1.465(5) . ?
C311 C312 1.334(6) . ?
C311 Cl3 1.761(4) . ?
C312 H31A 0.95 . ?
C312 H31B 0.95 . ?
C32 C33 1.427(5) . ?
C32 C321 1.499(5) . ?
C321 H32A 0.98 . ?
C321 H32B 0.98 . ?
C321 H32C 0.98 . ?
C33 C34 1.427(5) . ?
C33 C331 1.503(5) . ?
C331 H33A 0.98 . ?
C331 H33B 0.98 . ?
C331 H33C 0.98 . ?
C34 C35 1.431(5) . ?
C34 C341 1.499(5) . ?
C341 H34A 0.98 . ?
C341 H34B 0.98 . ?
C341 H34C 0.98 . ?
C35 C351 1.505(5) . ?
C351 H35A 0.98 . ?
C351 H35B 0.98 . ?
C351 H35C 0.98 . ?
C41 C42 1.445(5) . ?
C41 C45 1.446(5) . ?
C41 C411 1.465(5) . ?
C411 C412 1.332(5) . ?
C411 Cl4 1.763(4) . ?
C412 H41A 0.95 . ?
C412 H41B 0.95 . ?
C42 C43 1.426(5) . ?
C42 C421 1.498(5) . ?
C421 H42A 0.98 . ?
C421 H42B 0.98 . ?
C421 H42C 0.98 . ?
C43 C44 1.433(5) . ?
C43 C431 1.492(5) . ?
C431 H43A 0.98 . ?
C431 H43B 0.98 . ?
C431 H43C 0.98 . ?
C44 C45 1.425(5) . ?
C44 C441 1.497(5) . ?
C441 H44A 0.98 . ?
C441 H44B 0.98 . ?
C441 H44C 0.98 . ?
C45 C451 1.507(5) . ?
C451 H45A 0.98 . ?
C451 H45B 0.98 . ?
C451 H45C 0.98 . ?

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
C12 Fe1 C22 167.76(13) . . ?
C12 Fe1 C25 107.04(13) . . ?
C22 Fe1 C25 69.33(13) . . ?
C12 Fe1 C11 41.16(13) . . ?
C22 Fe1 C11 149.96(13) . . ?
C25 Fe1 C11 128.99(13) . . ?
C12 Fe1 C14 68.57(13) . . ?
C22 Fe1 C14 108.30(13) . . ?
C25 Fe1 C14 149.73(13) . . ?
C11 Fe1 C14 68.42(13) . . ?
C12 Fe1 C13 40.39(13) . . ?
C22 Fe1 C13 129.77(14) . . ?
C25 Fe1 C13 116.53(14) . . ?
C11 Fe1 C13 68.24(13) . . ?
C14 Fe1 C13 40.59(13) . . ?
C12 Fe1 C21 128.79(13) . . ?
C22 Fe1 C21 40.99(13) . . ?
C25 Fe1 C21 41.35(13) . . ?
C11 Fe1 C21 168.04(13) . . ?
C14 Fe1 C21 116.77(13) . . ?
C13 Fe1 C21 108.07(13) . . ?
C12 Fe1 C23 149.84(13) . . ?
C22 Fe1 C23 40.90(13) . . ?
C25 Fe1 C23 68.30(14) . . ?
C11 Fe1 C23 117.32(13) . . ?
C14 Fe1 C23 130.63(14) . . ?
C13 Fe1 C23 168.99(14) . . ?
C21 Fe1 C23 68.44(13) . . ?
C12 Fe1 C15 69.20(13) . . ?
C22 Fe1 C15 116.70(13) . . ?
C25 Fe1 C15 168.14(14) . . ?
C11 Fe1 C15 40.99(13) . . ?
C14 Fe1 C15 40.61(14) . . ?
C13 Fe1 C15 68.42(13) . . ?
C21 Fe1 C15 149.60(13) . . ?
C23 Fe1 C15 108.93(13) . . ?
C12 Fe1 C24 116.62(13) . . ?
C22 Fe1 C24 68.71(13) . . ?
C25 Fe1 C24 40.32(14) . . ?
C11 Fe1 C24 108.52(13) . . ?
C14 Fe1 C24 169.00(14) . . ?
C13 Fe1 C24 149.30(14) . . ?
C21 Fe1 C24 68.45(13) . . ?
C23 Fe1 C24 40.39(14) . . ?
C15 Fe1 C24 130.30(14) . . ?
C15 C11 C12 108.0(3) . . ?
C15 C11 C111 127.5(3) . . ?
C12 C11 C111 123.7(3) . . ?
C15 C11 Fe1 69.73(18) . . ?
C12 C11 Fe1 69.20(17) . . ?
C111 C11 Fe1 134.1(3) . . ?
C112 C111 C11 125.8(3) . . ?
C112 C111 Cl1 116.3(3) . . ?
C11 C111 Cl1 117.8(2) . . ?
C111 C112 H11A 120 . . ?
C111 C112 H11B 120 . . ?
H11A C112 H11B 120 . . ?
C13 C12 C11 107.5(3) . . ?
C13 C12 C121 125.3(3) . . ?
C11 C12 C121 127.2(3) . . ?
C13 C12 Fe1 70.06(18) . . ?
C11 C12 Fe1 69.63(17) . . ?
C121 C12 Fe1 127.0(2) . . ?
C12 C121 H12A 109.5 . . ?
C12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C12 C13 C14 108.8(3) . . ?
C12 C13 C131 125.2(3) . . ?
C14 C13 C131 125.8(3) . . ?
C12 C13 Fe1 69.56(19) . . ?
C14 C13 Fe1 69.68(19) . . ?
C131 C13 Fe1 129.6(2) . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C13 C14 C15 108.4(3) . . ?
C13 C14 C141 125.8(3) . . ?
C15 C14 C141 125.7(3) . . ?
C13 C14 Fe1 69.73(19) . . ?
C15 C14 Fe1 69.9(2) . . ?
C141 C14 Fe1 128.9(2) . . ?
C14 C141 H14A 109.5 . . ?
C14 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C14 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C14 C15 C11 107.3(3) . . ?
C14 C15 C151 124.5(3) . . ?
C11 C15 C151 128.0(3) . . ?
C14 C15 Fe1 69.47(19) . . ?
C11 C15 Fe1 69.28(19) . . ?
C151 C15 Fe1 131.2(2) . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C22 C21 C25 107.8(3) . . ?
C22 C21 C211 127.8(3) . . ?
C25 C21 C211 123.8(3) . . ?
C22 C21 Fe1 69.33(18) . . ?
C25 C21 Fe1 69.20(18) . . ?
C211 C21 Fe1 133.7(2) . . ?
C212 C211 C21 125.5(3) . . ?
C212 C211 Cl2 116.5(3) . . ?
C21 C211 Cl2 117.9(3) . . ?
C211 C212 H21A 120 . . ?
C211 C212 H21B 120 . . ?
H21A C212 H21B 120 . . ?
C23 C22 C21 107.3(3) . . ?
C23 C22 C221 125.0(3) . . ?
C21 C22 C221 127.3(3) . . ?
C23 C22 Fe1 69.87(18) . . ?
C21 C22 Fe1 69.68(17) . . ?
C221 C22 Fe1 131.2(2) . . ?
C22 C221 H22A 109.5 . . ?
C22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C24 C23 C22 108.6(3) . . ?
C24 C23 C231 127.2(3) . . ?
C22 C23 C231 124.2(3) . . ?
C24 C23 Fe1 69.92(19) . . ?
C22 C23 Fe1 69.23(18) . . ?
C231 C23 Fe1 128.6(2) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C25 C24 C23 108.7(3) . . ?
C25 C24 C241 125.0(3) . . ?
C23 C24 C241 126.3(3) . . ?
C25 C24 Fe1 69.45(18) . . ?
C23 C24 Fe1 69.69(19) . . ?
C241 C24 Fe1 128.8(2) . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C24 C25 C21 107.7(3) . . ?
C24 C25 C251 125.3(3) . . ?
C21 C25 C251 126.9(3) . . ?
C24 C25 Fe1 70.23(19) . . ?
C21 C25 Fe1 69.45(18) . . ?
C251 C25 Fe1 127.1(2) . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C42 Fe2 C43 40.58(13) . . ?
C42 Fe2 C31 169.31(13) . . ?
C43 Fe2 C31 131.68(13) . . ?
C42 Fe2 C41 41.13(13) . . ?
C43 Fe2 C41 68.60(13) . . ?
C31 Fe2 C41 149.17(14) . . ?
C42 Fe2 C35 129.06(14) . . ?
C43 Fe2 C35 106.20(13) . . ?
C31 Fe2 C35 40.96(14) . . ?
C41 Fe2 C35 169.37(14) . . ?
C42 Fe2 C45 68.97(13) . . ?
C43 Fe2 C45 68.43(13) . . ?
C31 Fe2 C45 117.42(14) . . ?
C41 Fe2 C45 41.03(13) . . ?
C35 Fe2 C45 147.04(14) . . ?
C42 Fe2 C33 114.07(13) . . ?
C43 Fe2 C33 144.18(14) . . ?
C31 Fe2 C33 68.20(14) . . ?
C41 Fe2 C33 110.11(13) . . ?
C35 Fe2 C33 68.26(14) . . ?
C45 Fe2 C33 135.30(13) . . ?
C42 Fe2 C32 146.93(13) . . ?
C43 Fe2 C32 172.49(13) . . ?
C31 Fe2 C32 40.97(13) . . ?
C41 Fe2 C32 117.18(13) . . ?
C35 Fe2 C32 68.90(13) . . ?
C45 Fe2 C32 112.31(13) . . ?
C33 Fe2 C32 40.39(13) . . ?
C42 Fe2 C34 106.17(13) . . ?
C43 Fe2 C34 112.02(13) . . ?
C31 Fe2 C34 68.34(14) . . ?
C41 Fe2 C34 131.55(13) . . ?
C35 Fe2 C34 40.55(14) . . ?
C45 Fe2 C34 172.41(14) . . ?
C33 Fe2 C34 40.41(13) . . ?
C32 Fe2 C34 68.31(13) . . ?
C42 Fe2 C44 68.47(13) . . ?
C43 Fe2 C44 40.67(13) . . ?
C31 Fe2 C44 110.23(14) . . ?
C41 Fe2 C44 68.43(13) . . ?
C35 Fe2 C44 114.17(14) . . ?
C45 Fe2 C44 40.36(13) . . ?
C33 Fe2 C44 174.68(14) . . ?
C32 Fe2 C44 135.19(14) . . ?
C34 Fe2 C44 144.39(14) . . ?
C35 C31 C32 108.1(3) . . ?
C35 C31 C311 127.3(3) . . ?
C32 C31 C311 124.2(3) . . ?
C35 C31 Fe2 69.63(19) . . ?
C32 C31 Fe2 69.79(19) . . ?
C311 C31 Fe2 131.7(3) . . ?
C312 C311 C31 127.8(3) . . ?
C312 C311 Cl3 118.2(3) . . ?
C31 C311 Cl3 113.6(3) . . ?
C311 C312 H31A 120 . . ?
C311 C312 H31B 120 . . ?
H31A C312 H31B 120 . . ?
C33 C32 C31 107.3(3) . . ?
C33 C32 C321 126.4(3) . . ?
C31 C32 C321 126.0(3) . . ?
C33 C32 Fe2 69.8(2) . . ?
C31 C32 Fe2 69.24(19) . . ?
C321 C32 Fe2 130.9(2) . . ?
C32 C321 H32A 109.5 . . ?
C32 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C32 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C32 C33 C34 108.8(3) . . ?
C32 C33 C331 124.9(3) . . ?
C34 C33 C331 126.2(3) . . ?
C32 C33 Fe2 69.84(19) . . ?
C34 C33 Fe2 69.85(19) . . ?
C331 C33 Fe2 129.2(2) . . ?
C33 C331 H33A 109.5 . . ?
C33 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
C33 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C33 C34 C35 108.3(3) . . ?
C33 C34 C341 126.3(3) . . ?
C35 C34 C341 125.4(3) . . ?
C33 C34 Fe2 69.74(18) . . ?
C35 C34 Fe2 69.54(19) . . ?
C341 C34 Fe2 127.8(2) . . ?
C34 C341 H34A 109.5 . . ?
C34 C341 H34B 109.5 . . ?
H34A C341 H34B 109.5 . . ?
C34 C341 H34C 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
C34 C35 C31 107.5(3) . . ?
C34 C35 C351 125.9(3) . . ?
C31 C35 C351 126.5(3) . . ?
C34 C35 Fe2 69.91(18) . . ?
C31 C35 Fe2 69.41(18) . . ?
C351 C35 Fe2 128.4(3) . . ?
C35 C351 H35A 109.5 . . ?
C35 C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
C35 C351 H35C 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 109.5 . . ?
C42 C41 C45 107.6(3) . . ?
C42 C41 C411 124.1(3) . . ?
C45 C41 C411 127.9(3) . . ?
C42 C41 Fe2 69.26(18) . . ?
C45 C41 Fe2 69.71(18) . . ?
C411 C41 Fe2 131.9(2) . . ?
C412 C411 C41 126.2(4) . . ?
C412 C411 Cl4 116.7(3) . . ?
C41 C411 Cl4 117.1(3) . . ?
C411 C412 H41A 120 . . ?
C411 C412 H41B 120 . . ?
H41A C412 H41B 120 . . ?
C43 C42 C41 107.8(3) . . ?
C43 C42 C421 124.5(3) . . ?
C41 C42 C421 127.7(3) . . ?
C43 C42 Fe2 69.84(19) . . ?
C41 C42 Fe2 69.61(18) . . ?
C421 C42 Fe2 128.2(2) . . ?
C42 C421 H42A 109.5 . . ?
C42 C421 H42B 109.5 . . ?
H42A C421 H42B 109.5 . . ?
C42 C421 H42C 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C42 C43 C44 108.4(3) . . ?
C42 C43 C431 125.6(3) . . ?
C44 C43 C431 126.0(3) . . ?
C42 C43 Fe2 69.59(19) . . ?
C44 C43 Fe2 70.01(19) . . ?
C431 C43 Fe2 128.7(2) . . ?
C43 C431 H43A 109.5 . . ?
C43 C431 H43B 109.5 . . ?
H43A C431 H43B 109.5 . . ?
C43 C431 H43C 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?
C45 C44 C43 108.4(3) . . ?
C45 C44 C441 127.4(3) . . ?
C43 C44 C441 124.1(3) . . ?
C45 C44 Fe2 69.75(19) . . ?
C43 C44 Fe2 69.32(19) . . ?
C441 C44 Fe2 129.1(2) . . ?
C44 C441 H44A 109.5 . . ?
C44 C441 H44B 109.5 . . ?
H44A C441 H44B 109.5 . . ?
C44 C441 H44C 109.5 . . ?
H44A C441 H44C 109.5 . . ?
H44B C441 H44C 109.5 . . ?
C44 C45 C41 107.8(3) . . ?
C44 C45 C451 125.1(3) . . ?
C41 C45 C451 126.7(3) . . ?
C44 C45 Fe2 69.89(18) . . ?
C41 C45 Fe2 69.26(17) . . ?
C451 C45 Fe2 131.3(2) . . ?
C45 C451 H45A 109.5 . . ?
C45 C451 H45B 109.5 . . ?
H45A C451 H45B 109.5 . . ?
C45 C451 H45C 109.5 . . ?
H45A C451 H45C 109.5 . . ?
H45B C451 H45C 109.5 . . ?

####################################################################### 
# 
# 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_gk440
_database_code_depnum_ccdc_archive 'CCDC 1498870'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;

_audit_creation_date             2016-08-02T13:51:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C24 H28 Cl2 Fe O2'
_chemical_formula_moiety         'C24 H28 Cl2 Fe O2'
_chemical_formula_weight         475.21
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   27.0594(8)
_cell_length_b                   7.3493(2)
_cell_length_c                   10.7309(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2134.03(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3782
_cell_measurement_theta_min      3.263
_cell_measurement_theta_max      67.041

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.014
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0816
0 0 -1 0.0142
0 0 1 0.0314
-1 0 0 0.0078
1 0 0 0.0057
0 -1 0 0.133


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.109
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
      CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_T_max  0.891

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0083084
_diffrn_orient_matrix_ub_12      -0.1124859
_diffrn_orient_matrix_ub_13      0.11934
_diffrn_orient_matrix_ub_21      -0.0077002
_diffrn_orient_matrix_ub_22      0.1767425
_diffrn_orient_matrix_ub_23      0.0747286
_diffrn_orient_matrix_ub_31      -0.0557831
_diffrn_orient_matrix_ub_32      -0.0075644
_diffrn_orient_matrix_ub_33      -0.0280845
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.105
_diffrn_reflns_number            18254
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.266
_diffrn_reflns_theta_max         67.305
_diffrn_reflns_theta_full        67.305
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             3551
_reflns_number_gt                3137
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3551
_refine_ls_number_parameters     271
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.133(10)
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.62446(3) 0.64536(11) 0.50013(11) 0.0186(2) Uani 1 d . .
C11 C 0.6273(2) 0.4086(9) 0.6017(6) 0.0204(13) Uani 1 d . .
C111 C 0.6182(2) 0.3810(8) 0.7334(7) 0.0227(13) Uani 1 d . .
Cl1 Cl 0.56046(5) 0.4534(2) 0.79011(13) 0.0247(3) Uani 1 d . .
C112 C 0.6502(2) 0.3056(8) 0.8140(7) 0.0245(13) Uani 1 d . .
H112 H 0.6807 0.2642 0.7807 0.029 Uiso 1 calc . .
C113 C 0.6427(3) 0.2807(9) 0.9479(6) 0.0283(14) Uani 1 d . .
H113 H 0.6138 0.3302 0.985 0.034 Uiso 1 calc . .
O1 O 0.67164(17) 0.2000(6) 1.0133(5) 0.0386(11) Uani 1 d . .
C12 C 0.5920(2) 0.3896(7) 0.5008(8) 0.0247(12) Uani 1 d . .
C121 C 0.5393(2) 0.3292(8) 0.5075(8) 0.0267(12) Uani 1 d . .
H12A H 0.5268 0.3082 0.423 0.04 Uiso 1 calc . .
H12B H 0.5195 0.4235 0.5482 0.04 Uiso 1 calc . .
H12C H 0.5372 0.2161 0.5556 0.04 Uiso 1 calc . .
C13 C 0.6189(2) 0.4179(10) 0.3871(6) 0.0236(14) Uani 1 d . .
C131 C 0.5982(3) 0.4014(10) 0.2578(6) 0.0286(15) Uani 1 d . .
H13A H 0.6168 0.4807 0.2012 0.043 Uiso 1 calc . .
H13B H 0.5634 0.4377 0.2581 0.043 Uiso 1 calc . .
H13C H 0.601 0.2749 0.2296 0.043 Uiso 1 calc . .
C14 C 0.6691(2) 0.4534(9) 0.4158(6) 0.0237(13) Uani 1 d . .
C141 C 0.7102(2) 0.4770(9) 0.3232(7) 0.0280(14) Uani 1 d . .
H14A H 0.7247 0.3581 0.3038 0.042 Uiso 1 calc . .
H14B H 0.7357 0.5566 0.3585 0.042 Uiso 1 calc . .
H14C H 0.6971 0.5317 0.2467 0.042 Uiso 1 calc . .
C15 C 0.6750(2) 0.4482(9) 0.5479(6) 0.0229(13) Uani 1 d . .
C151 C 0.7239(2) 0.4713(9) 0.6133(6) 0.0229(13) Uani 1 d . .
H15A H 0.7392 0.3519 0.6254 0.034 Uiso 1 calc . .
H15B H 0.7185 0.5291 0.6945 0.034 Uiso 1 calc . .
H15C H 0.7456 0.5479 0.5626 0.034 Uiso 1 calc . .
C21 C 0.6108(2) 0.8633(8) 0.6149(6) 0.0222(13) Uani 1 d . .
C211 C 0.6106(2) 0.8592(8) 0.7504(6) 0.0229(13) Uani 1 d . .
Cl2 Cl 0.55841(5) 0.9599(2) 0.81996(13) 0.0268(4) Uani 1 d . .
C212 C 0.6460(2) 0.7921(8) 0.8238(7) 0.0244(13) Uani 1 d . .
H212 H 0.6744 0.7443 0.7832 0.029 Uiso 1 calc . .
C213 C 0.6459(3) 0.7840(10) 0.9590(6) 0.0297(15) Uani 1 d . .
H213 H 0.6215 0.8516 1.0027 0.036 Uiso 1 calc . .
O2 O 0.67562(19) 0.6947(6) 1.0199(5) 0.0376(12) Uani 1 d . .
C22 C 0.5701(2) 0.8364(8) 0.5293(6) 0.0224(14) Uani 1 d . .
C221 C 0.5166(2) 0.8031(9) 0.5611(6) 0.0236(13) Uani 1 d . .
H22A H 0.4999 0.9198 0.5738 0.035 Uiso 1 calc . .
H22B H 0.5146 0.7306 0.6376 0.035 Uiso 1 calc . .
H22C H 0.5007 0.7371 0.4927 0.035 Uiso 1 calc . .
C23 C 0.5894(2) 0.8539(8) 0.4072(6) 0.0225(13) Uani 1 d . .
C231 C 0.5601(2) 0.8473(9) 0.2878(7) 0.0274(13) Uani 1 d . .
H23A H 0.5309 0.7701 0.2994 0.041 Uiso 1 calc . .
H23B H 0.5807 0.797 0.2211 0.041 Uiso 1 calc . .
H23C H 0.5496 0.9706 0.2652 0.041 Uiso 1 calc . .
C24 C 0.6406(3) 0.8902(9) 0.4131(6) 0.0243(13) Uani 1 d . .
C241 C 0.6744(2) 0.9300(9) 0.3067(6) 0.0262(13) Uani 1 d . .
H24A H 0.664 0.86 0.2336 0.039 Uiso 1 calc . .
H24B H 0.7083 0.8961 0.3294 0.039 Uiso 1 calc . .
H24C H 0.6731 1.0603 0.2874 0.039 Uiso 1 calc . .
C25 C 0.6548(2) 0.8972(8) 0.5412(6) 0.0210(13) Uani 1 d . .
C251 C 0.7052(2) 0.9531(9) 0.5854(6) 0.0253(13) Uani 1 d . .
H25A H 0.7293 0.8593 0.5625 0.038 Uiso 1 calc . .
H25B H 0.7048 0.9676 0.6761 0.038 Uiso 1 calc . .
H25C H 0.7144 1.0687 0.5463 0.038 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C21 2.054(6) . ?
Fe1 C11 2.054(7) . ?
Fe1 C15 2.057(6) . ?
Fe1 C22 2.058(6) . ?
Fe1 C23 2.060(6) . ?
Fe1 C14 2.066(6) . ?
Fe1 C13 2.070(7) . ?
Fe1 C25 2.072(6) . ?
Fe1 C24 2.074(7) . ?
Fe1 C12 2.074(5) . ?
C11 C15 1.442(9) . ?
C11 C111 1.449(10) . ?
C11 C12 1.450(10) . ?
C111 C112 1.344(9) . ?
C111 Cl1 1.759(6) . ?
C112 C113 1.463(10) . ?
C112 H112 0.95 . ?
C113 O1 1.207(9) . ?
C113 H113 0.95 . ?
C12 C13 1.436(10) . ?
C12 C121 1.495(8) . ?
C121 H12A 0.98 . ?
C121 H12B 0.98 . ?
C121 H12C 0.98 . ?
C13 C14 1.417(9) . ?
C13 C131 1.502(10) . ?
C131 H13A 0.98 . ?
C131 H13B 0.98 . ?
C131 H13C 0.98 . ?
C14 C15 1.427(10) . ?
C14 C141 1.501(9) . ?
C141 H14A 0.98 . ?
C141 H14B 0.98 . ?
C141 H14C 0.98 . ?
C15 C151 1.506(9) . ?
C151 H15A 0.98 . ?
C151 H15B 0.98 . ?
C151 H15C 0.98 . ?
C21 C22 1.448(9) . ?
C21 C25 1.450(9) . ?
C21 C211 1.455(10) . ?
C211 C212 1.335(10) . ?
C211 Cl2 1.762(6) . ?
C212 C213 1.452(10) . ?
C212 H212 0.95 . ?
C213 O2 1.226(9) . ?
C213 H213 0.95 . ?
C22 C23 1.416(10) . ?
C22 C221 1.506(8) . ?
C221 H22A 0.98 . ?
C221 H22B 0.98 . ?
C221 H22C 0.98 . ?
C23 C24 1.414(10) . ?
C23 C231 1.507(9) . ?
C231 H23A 0.98 . ?
C231 H23B 0.98 . ?
C231 H23C 0.98 . ?
C24 C25 1.428(10) . ?
C24 C241 1.490(9) . ?
C241 H24A 0.98 . ?
C241 H24B 0.98 . ?
C241 H24C 0.98 . ?
C25 C251 1.502(9) . ?
C251 H25A 0.98 . ?
C251 H25B 0.98 . ?
C251 H25C 0.98 . ?

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
C21 Fe1 C11 110.4(3) . . ?
C21 Fe1 C15 121.3(3) . . ?
C11 Fe1 C15 41.1(3) . . ?
C21 Fe1 C22 41.2(3) . . ?
C11 Fe1 C22 121.6(2) . . ?
C15 Fe1 C22 156.6(3) . . ?
C21 Fe1 C23 68.1(3) . . ?
C11 Fe1 C23 154.7(2) . . ?
C15 Fe1 C23 162.0(3) . . ?
C22 Fe1 C23 40.2(3) . . ?
C21 Fe1 C14 154.2(3) . . ?
C11 Fe1 C14 68.4(2) . . ?
C15 Fe1 C14 40.5(3) . . ?
C22 Fe1 C14 161.9(3) . . ?
C23 Fe1 C14 124.4(3) . . ?
C21 Fe1 C13 165.4(3) . . ?
C11 Fe1 C13 68.3(2) . . ?
C15 Fe1 C13 68.0(3) . . ?
C22 Fe1 C13 126.0(3) . . ?
C23 Fe1 C13 106.5(3) . . ?
C14 Fe1 C13 40.1(3) . . ?
C21 Fe1 C25 41.2(3) . . ?
C11 Fe1 C25 129.0(3) . . ?
C15 Fe1 C25 108.3(2) . . ?
C22 Fe1 C25 69.0(2) . . ?
C23 Fe1 C25 67.7(2) . . ?
C14 Fe1 C25 118.1(3) . . ?
C13 Fe1 C25 151.0(3) . . ?
C21 Fe1 C24 68.4(3) . . ?
C11 Fe1 C24 164.9(3) . . ?
C15 Fe1 C24 125.7(3) . . ?
C22 Fe1 C24 68.1(2) . . ?
C23 Fe1 C24 40.0(3) . . ?
C14 Fe1 C24 105.8(3) . . ?
C13 Fe1 C24 116.9(3) . . ?
C25 Fe1 C24 40.3(3) . . ?
C21 Fe1 C12 128.9(3) . . ?
C11 Fe1 C12 41.1(3) . . ?
C15 Fe1 C12 69.0(2) . . ?
C22 Fe1 C12 108.3(2) . . ?
C23 Fe1 C12 118.7(3) . . ?
C14 Fe1 C12 68.3(3) . . ?
C13 Fe1 C12 40.5(3) . . ?
C25 Fe1 C12 167.5(3) . . ?
C24 Fe1 C12 151.3(3) . . ?
C15 C11 C111 124.8(6) . . ?
C15 C11 C12 108.1(6) . . ?
C111 C11 C12 127.0(6) . . ?
C15 C11 Fe1 69.6(4) . . ?
C111 C11 Fe1 129.0(5) . . ?
C12 C11 Fe1 70.2(3) . . ?
C112 C111 C11 125.1(6) . . ?
C112 C111 Cl1 118.3(5) . . ?
C11 C111 Cl1 116.5(5) . . ?
C111 C112 C113 126.5(6) . . ?
C111 C112 H112 116.8 . . ?
C113 C112 H112 116.8 . . ?
O1 C113 C112 122.8(6) . . ?
O1 C113 H113 118.6 . . ?
C112 C113 H113 118.6 . . ?
C13 C12 C11 106.6(5) . . ?
C13 C12 C121 124.5(7) . . ?
C11 C12 C121 128.4(7) . . ?
C13 C12 Fe1 69.6(4) . . ?
C11 C12 Fe1 68.7(3) . . ?
C121 C12 Fe1 132.3(4) . . ?
C12 C121 H12A 109.5 . . ?
C12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C14 C13 C12 109.2(6) . . ?
C14 C13 C131 125.0(6) . . ?
C12 C13 C131 125.8(6) . . ?
C14 C13 Fe1 69.8(4) . . ?
C12 C13 Fe1 69.9(4) . . ?
C131 C13 Fe1 129.3(5) . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C13 C14 C15 108.5(6) . . ?
C13 C14 C141 126.0(6) . . ?
C15 C14 C141 125.3(6) . . ?
C13 C14 Fe1 70.1(4) . . ?
C15 C14 Fe1 69.4(4) . . ?
C141 C14 Fe1 130.1(5) . . ?
C14 C141 H14A 109.5 . . ?
C14 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C14 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C14 C15 C11 107.6(6) . . ?
C14 C15 C151 123.9(6) . . ?
C11 C15 C151 128.4(6) . . ?
C14 C15 Fe1 70.1(4) . . ?
C11 C15 Fe1 69.4(4) . . ?
C151 C15 Fe1 128.3(5) . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C22 C21 C25 107.6(6) . . ?
C22 C21 C211 129.0(6) . . ?
C25 C21 C211 123.4(6) . . ?
C22 C21 Fe1 69.5(3) . . ?
C25 C21 Fe1 70.1(4) . . ?
C211 C21 Fe1 125.7(5) . . ?
C212 C211 C21 126.6(6) . . ?
C212 C211 Cl2 118.7(5) . . ?
C21 C211 Cl2 114.7(5) . . ?
C211 C212 C213 127.2(6) . . ?
C211 C212 H212 116.4 . . ?
C213 C212 H212 116.4 . . ?
O2 C213 C212 123.6(7) . . ?
O2 C213 H213 118.2 . . ?
C212 C213 H213 118.2 . . ?
C23 C22 C21 107.0(5) . . ?
C23 C22 C221 125.4(6) . . ?
C21 C22 C221 127.6(6) . . ?
C23 C22 Fe1 69.9(3) . . ?
C21 C22 Fe1 69.2(3) . . ?
C221 C22 Fe1 127.6(4) . . ?
C22 C221 H22A 109.5 . . ?
C22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C24 C23 C22 109.8(6) . . ?
C24 C23 C231 124.0(6) . . ?
C22 C23 C231 126.1(5) . . ?
C24 C23 Fe1 70.5(4) . . ?
C22 C23 Fe1 69.8(4) . . ?
C231 C23 Fe1 129.0(5) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C23 C24 C25 108.2(6) . . ?
C23 C24 C241 127.2(6) . . ?
C25 C24 C241 124.5(6) . . ?
C23 C24 Fe1 69.5(4) . . ?
C25 C24 Fe1 69.8(4) . . ?
C241 C24 Fe1 130.1(5) . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C24 C25 C21 107.4(6) . . ?
C24 C25 C251 123.8(6) . . ?
C21 C25 C251 128.3(6) . . ?
C24 C25 Fe1 69.9(4) . . ?
C21 C25 Fe1 68.8(3) . . ?
C251 C25 Fe1 132.1(4) . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?

####################################################################### 
# 
# 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_gk439
_database_code_depnum_ccdc_archive 'CCDC 1498871'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;

_audit_creation_date             2016-07-31T15:13:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C24 H33 Fe N'
_chemical_formula_moiety         'C24 H33 Fe N'
_chemical_formula_weight         391.36

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   28.4563(5)
_cell_length_b                   8.6547(2)
_cell_length_c                   16.6461(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.822(2)
_cell_angle_gamma                90
_cell_volume                     4097.54(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5983
_cell_measurement_theta_min      3.097
_cell_measurement_theta_max      66.971

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.028
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_F_000             1680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0982
0 -1 0 0.0414
0 -1 -2 0.0441
0 0 1 0.1318
1 0 0 0.0077
-1 0 0 0.02
0 0 -1 0.1472


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.926
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
      CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
;
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_T_max  0.847

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0063697
_diffrn_orient_matrix_ub_12      -0.1039147
_diffrn_orient_matrix_ub_13      -0.0439073
_diffrn_orient_matrix_ub_21      0.0922387
_diffrn_orient_matrix_ub_22      -0.0161114
_diffrn_orient_matrix_ub_23      0.0006882
_diffrn_orient_matrix_ub_31      -0.0056395
_diffrn_orient_matrix_ub_32      -0.1435561
_diffrn_orient_matrix_ub_33      0.0317058
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_number            35857
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.108
_diffrn_reflns_theta_max         67.414
_diffrn_reflns_theta_full        67.414
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_number_total             7342
_reflns_number_gt                4891
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;

The 1-dimethyamino-1,3-butadiene group and one of the cp groups on both 
molecules are disordered over two sets of sites with occupancies refined
to 0.750(3)and it complement for molecule 1 and 0.612(4) and its complement
for molecule 2. The geometries and some of the displacement parameters of 
the minor component on molecule 2 were restrained to reasonable vales.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+3.3622P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7342
_refine_ls_number_parameters     731
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.158
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.63900(2) 0.83725(6) 0.33963(3) 0.03107(17) Uani 1 d . .
Fe2 Fe 0.86151(2) 0.35453(6) 0.66359(3) 0.03348(18) Uani 1 d . .
C11 C 0.58851(12) 0.7833(4) 0.4168(2) 0.0355(8) Uani 1 d . .
C111 C 0.58928(14) 0.6833(5) 0.4893(2) 0.0419(9) Uani 1 d . .
C112 C 0.61843(16) 0.5607(5) 0.5074(3) 0.0339(11) Uani 0.750(3) d A 1
H112 H 0.6087 0.5031 0.5525 0.041 Uiso 0.750(3) calc A 1
C113 C 0.66060(17) 0.5001(5) 0.4728(3) 0.0390(12) Uani 0.750(3) d A 1
H113 H 0.669 0.4027 0.4953 0.047 Uiso 0.750(3) calc A 1
C114 C 0.69076(18) 0.5437(5) 0.4181(3) 0.0386(12) Uani 0.750(3) d A 1
H114 H 0.7158 0.4733 0.4104 0.046 Uiso 0.750(3) calc A 1
N11 N 0.55430(16) 0.7265(5) 0.5434(3) 0.0351(10) Uani 0.750(3) d A 1
C115 C 0.50856(14) 0.7725(5) 0.5110(3) 0.0480(10) Uani 0.750(3) d A 1
H11C H 0.5122 0.8245 0.4593 0.072 Uiso 0.750(3) calc A 1
H11D H 0.4938 0.8434 0.5486 0.072 Uiso 0.750(3) calc A 1
H11E H 0.4887 0.6808 0.5033 0.072 Uiso 0.750(3) calc A 1
C116 C 0.5514(2) 0.6436(6) 0.6192(3) 0.0450(13) Uani 0.750(3) d A 1
H11F H 0.5373 0.5418 0.6094 0.067 Uiso 0.750(3) calc A 1
H11G H 0.5319 0.7024 0.6559 0.067 Uiso 0.750(3) calc A 1
H11H H 0.583 0.631 0.6434 0.067 Uiso 0.750(3) calc A 1
C12 C 0.59547(12) 0.9471(4) 0.4162(2) 0.0364(8) Uani 1 d . .
C121 C 0.60894(15) 1.0435(5) 0.4880(3) 0.0501(10) Uani 1 d . .
H12A H 0.6281 1.1311 0.4711 0.075 Uiso 1 calc . .
H12B H 0.6271 0.9805 0.5268 0.075 Uiso 1 calc . .
H12C H 0.5805 1.0818 0.513 0.075 Uiso 1 calc . .
C13 C 0.58684(13) 1.0012(4) 0.3360(2) 0.0382(9) Uani 1 d . .
C131 C 0.58920(16) 1.1649(4) 0.3080(3) 0.0510(11) Uani 1 d . .
H13A H 0.5575 1.209 0.3051 0.077 Uiso 1 calc . .
H13B H 0.6027 1.1682 0.2546 0.077 Uiso 1 calc . .
H13C H 0.609 1.2251 0.3458 0.077 Uiso 1 calc . .
C14 C 0.57348(12) 0.8710(4) 0.2871(2) 0.0342(8) Uani 1 d . .
C141 C 0.55940(13) 0.8759(5) 0.1993(2) 0.0442(10) Uani 1 d . .
H14A H 0.568 0.7782 0.1738 0.066 Uiso 1 calc . .
H14B H 0.5757 0.9614 0.1734 0.066 Uiso 1 calc . .
H14C H 0.5253 0.8912 0.1934 0.066 Uiso 1 calc . .
C15 C 0.57415(12) 0.7368(4) 0.3369(2) 0.0334(8) Uani 1 d . .
C151 C 0.56081(13) 0.5760(4) 0.3129(3) 0.0431(9) Uani 1 d . .
H15A H 0.5266 0.5644 0.3144 0.065 Uiso 1 calc . .
H15B H 0.5759 0.5024 0.3502 0.065 Uiso 1 calc . .
H15C H 0.5712 0.5559 0.2582 0.065 Uiso 1 calc . .
C21 C 0.6920(2) 0.6844(8) 0.3669(4) 0.0276(13) Uani 0.750(3) d A 1
C22 C 0.7051(4) 0.8407(6) 0.3921(4) 0.0272(12) Uani 0.750(3) d A 1
C221 C 0.71998(17) 0.8821(6) 0.4761(3) 0.0369(12) Uani 0.750(3) d A 1
H22A H 0.7538 0.8644 0.4838 0.055 Uiso 0.750(3) calc A 1
H22B H 0.7029 0.818 0.5139 0.055 Uiso 0.750(3) calc A 1
H22C H 0.713 0.9913 0.4858 0.055 Uiso 0.750(3) calc A 1
C23 C 0.7035(3) 0.9337(7) 0.3226(5) 0.0292(15) Uani 0.750(3) d A 1
C231 C 0.71460(18) 1.1032(6) 0.3200(4) 0.0433(13) Uani 0.750(3) d A 1
H23A H 0.7486 1.1173 0.3152 0.065 Uiso 0.750(3) calc A 1
H23B H 0.7044 1.1524 0.3696 0.065 Uiso 0.750(3) calc A 1
H23C H 0.6981 1.1504 0.2737 0.065 Uiso 0.750(3) calc A 1
C24 C 0.6895(3) 0.8426(9) 0.2541(4) 0.0297(16) Uani 0.750(3) d A 1
C241 C 0.68455(17) 0.8918(7) 0.1683(3) 0.0444(13) Uani 0.750(3) d A 1
H24A H 0.6763 1.0016 0.1658 0.067 Uiso 0.750(3) calc A 1
H24B H 0.6598 0.8309 0.1411 0.067 Uiso 0.750(3) calc A 1
H24C H 0.7144 0.8752 0.1417 0.067 Uiso 0.750(3) calc A 1
C25 C 0.6836(2) 0.6873(9) 0.2820(4) 0.0303(13) Uani 0.750(3) d A 1
C251 C 0.67194(18) 0.5463(6) 0.2314(4) 0.0463(14) Uani 0.750(3) d A 1
H25A H 0.7011 0.4991 0.2133 0.07 Uiso 0.750(3) calc A 1
H25B H 0.6524 0.5771 0.1845 0.07 Uiso 0.750(3) calc A 1
H25C H 0.6547 0.4715 0.2635 0.07 Uiso 0.750(3) calc A 1
C512 C 0.6332(8) 0.688(2) 0.5377(14) 0.075(5) Uani 0.250(3) d A 2
H512 H 0.6264 0.6645 0.5919 0.09 Uiso 0.250(3) calc A 2
C513 C 0.6833(8) 0.716(2) 0.5330(14) 0.072(4) Uani 0.250(3) d A 2
H513 H 0.7001 0.6953 0.5821 0.086 Uiso 0.250(3) calc A 2
C514 C 0.7100(8) 0.763(2) 0.4764(13) 0.067(5) Uani 0.250(3) d A 2
H514 H 0.7418 0.7763 0.4945 0.08 Uiso 0.250(3) calc A 2
N51 N 0.5500(6) 0.6687(15) 0.5187(8) 0.0351(10) Uani 0.250(3) d A 2
C515 C 0.50856(14) 0.7725(5) 0.5110(3) 0.0480(10) Uani 0.250(3) d A 2
H51C H 0.5182 0.8716 0.4882 0.072 Uiso 0.250(3) calc A 2
H51D H 0.4957 0.7897 0.5642 0.072 Uiso 0.250(3) calc A 2
H51E H 0.4845 0.7248 0.4756 0.072 Uiso 0.250(3) calc A 2
C516 C 0.5507(6) 0.5419(17) 0.5796(9) 0.0450(13) Uani 0.250(3) d A 2
H51F H 0.5788 0.552 0.6147 0.067 Uiso 0.250(3) calc A 2
H51G H 0.5512 0.4418 0.5521 0.067 Uiso 0.250(3) calc A 2
H51H H 0.5225 0.5489 0.6118 0.067 Uiso 0.250(3) calc A 2
C51 C 0.7025(15) 0.801(2) 0.3873(14) 0.0272(12) Uani 0.250(3) d A 2
C52 C 0.7014(12) 0.954(2) 0.3525(12) 0.051(9) Uani 0.250(3) d A 2
C521 C 0.7191(6) 1.0979(19) 0.3939(12) 0.060(5) Uani 0.250(3) d A 2
H52A H 0.753 1.1081 0.3867 0.091 Uiso 0.250(3) calc A 2
H52B H 0.7129 1.0915 0.4514 0.091 Uiso 0.250(3) calc A 2
H52C H 0.7029 1.1881 0.3707 0.091 Uiso 0.250(3) calc A 2
C53 C 0.6939(7) 0.9375(19) 0.2684(10) 0.045(4) Uani 0.250(3) d A 2
C531 C 0.6940(7) 1.066(2) 0.2081(11) 0.067(5) Uani 0.250(3) d A 2
H53A H 0.7263 1.0877 0.1931 0.1 Uiso 0.250(3) calc A 2
H53B H 0.6804 1.1592 0.2317 0.1 Uiso 0.250(3) calc A 2
H53C H 0.6753 1.036 0.1602 0.1 Uiso 0.250(3) calc A 2
C54 C 0.6835(10) 0.778(2) 0.2537(10) 0.038(6) Uani 0.250(3) d A 2
C541 C 0.6725(6) 0.707(2) 0.1722(10) 0.068(6) Uani 0.250(3) d A 2
H54A H 0.6568 0.7834 0.1372 0.102 Uiso 0.250(3) calc A 2
H54B H 0.6518 0.6175 0.1785 0.102 Uiso 0.250(3) calc A 2
H54C H 0.7018 0.6735 0.1481 0.102 Uiso 0.250(3) calc A 2
C55 C 0.6889(7) 0.6922(16) 0.3259(12) 0.036(6) Uani 0.250(3) d A 2
C551 C 0.6826(7) 0.5220(16) 0.3406(13) 0.066(5) Uani 0.250(3) d A 2
H55A H 0.6606 0.4793 0.2999 0.098 Uiso 0.250(3) calc A 2
H55B H 0.6701 0.5062 0.3941 0.098 Uiso 0.250(3) calc A 2
H55C H 0.7131 0.4697 0.3373 0.098 Uiso 0.250(3) calc A 2
C31 C 0.91054(13) 0.3009(5) 0.5846(2) 0.0410(9) Uani 1 d . .
C311 C 0.90805(16) 0.2024(6) 0.5112(3) 0.0565(12) Uani 1 d . .
C312 C 0.8669(3) 0.1810(8) 0.4648(4) 0.0515(19) Uani 0.612(4) d B 1
H312 H 0.8731 0.1309 0.4155 0.062 Uiso 0.612(4) calc B 1
C313 C 0.8163(2) 0.2148(7) 0.4712(4) 0.0465(17) Uani 0.612(4) d B 1
H313 H 0.7995 0.1953 0.4221 0.056 Uiso 0.612(4) calc B 1
C314 C 0.7884(3) 0.2653(8) 0.5276(5) 0.0421(17) Uani 0.612(4) d B 1
H314 H 0.7567 0.2832 0.5104 0.05 Uiso 0.612(4) calc B 1
N31 N 0.9500(3) 0.1622(11) 0.4877(5) 0.060(2) Uani 0.612(4) d B 1
C315 C 0.98936(16) 0.2720(6) 0.4885(3) 0.0620(13) Uani 0.612(4) d B 1
H31C H 0.9877 0.3347 0.4395 0.093 Uiso 0.612(4) calc B 1
H31D H 1.0191 0.2151 0.491 0.093 Uiso 0.612(4) calc B 1
H31E H 0.9875 0.3395 0.5356 0.093 Uiso 0.612(4) calc B 1
C316 C 0.9528(4) 0.0590(14) 0.4175(6) 0.091(4) Uani 0.612(4) d B 1
H31F H 0.9292 -0.0229 0.4212 0.136 Uiso 0.612(4) calc B 1
H31G H 0.9843 0.0127 0.4166 0.136 Uiso 0.612(4) calc B 1
H31H H 0.947 0.1186 0.3681 0.136 Uiso 0.612(4) calc B 1
C612 C 0.8822(4) 0.0532(13) 0.5028(8) 0.059(3) Uani 0.388(4) d B 2
H612 H 0.8947 -0.0146 0.464 0.07 Uiso 0.388(4) calc B 2
C613 C 0.8414(5) -0.0086(15) 0.5427(11) 0.087(6) Uani 0.388(4) d B 2
H613 H 0.8351 -0.1126 0.5276 0.105 Uiso 0.388(4) calc B 2
C614 C 0.8120(5) 0.0412(17) 0.5927(12) 0.081(5) Uani 0.388(4) d B 2
H614 H 0.7867 -0.0277 0.6014 0.097 Uiso 0.388(4) calc B 2
N61 N 0.9433(5) 0.2176(17) 0.4578(8) 0.053(3) Uani 0.388(4) d B 2
C615 C 0.98936(16) 0.2720(6) 0.4885(3) 0.0620(13) Uani 0.388(4) d B 2
H61C H 1.0143 0.2227 0.4583 0.093 Uiso 0.388(4) calc B 2
H61D H 0.9933 0.2452 0.5455 0.093 Uiso 0.388(4) calc B 2
H61E H 0.9913 0.3844 0.4822 0.093 Uiso 0.388(4) calc B 2
C616 C 0.9434(6) 0.1369(18) 0.3823(9) 0.070(4) Uani 0.388(4) d B 2
H61F H 0.9565 0.0332 0.3906 0.105 Uiso 0.388(4) calc B 2
H61G H 0.9626 0.1939 0.3445 0.105 Uiso 0.388(4) calc B 2
H61H H 0.9112 0.1285 0.3603 0.105 Uiso 0.388(4) calc B 2
C32 C 0.90431(14) 0.4648(5) 0.5871(2) 0.0444(10) Uani 1 d . .
C321 C 0.89064(17) 0.5640(6) 0.5155(3) 0.0637(13) Uani 1 d . .
H32A H 0.8758 0.6592 0.5341 0.096 Uiso 1 calc . .
H32B H 0.8685 0.5074 0.4802 0.096 Uiso 1 calc . .
H32C H 0.9188 0.59 0.4859 0.096 Uiso 1 calc . .
C33 C 0.91495(13) 0.5135(4) 0.6673(2) 0.0406(9) Uani 1 d . .
C331 C 0.91386(16) 0.6778(5) 0.6969(3) 0.0605(13) Uani 1 d . .
H33A H 0.9042 0.6793 0.7529 0.091 Uiso 1 calc . .
H33B H 0.8914 0.7377 0.6636 0.091 Uiso 1 calc . .
H33C H 0.9453 0.7234 0.6936 0.091 Uiso 1 calc . .
C34 C 0.92755(12) 0.3822(5) 0.7149(2) 0.0375(9) Uani 1 d . .
C341 C 0.94194(13) 0.3814(6) 0.8023(2) 0.0525(11) Uani 1 d . .
H34A H 0.976 0.3971 0.8081 0.079 Uiso 1 calc . .
H34B H 0.9336 0.2818 0.8261 0.079 Uiso 1 calc . .
H34C H 0.9256 0.4646 0.83 0.079 Uiso 1 calc . .
C35 C 0.92553(12) 0.2497(4) 0.6633(2) 0.0390(9) Uani 1 d . .
C351 C 0.93816(14) 0.0882(5) 0.6863(3) 0.0530(11) Uani 1 d . .
H35A H 0.9232 0.0161 0.6479 0.079 Uiso 1 calc . .
H35B H 0.9272 0.0666 0.7404 0.079 Uiso 1 calc . .
H35C H 0.9724 0.0756 0.6856 0.079 Uiso 1 calc . .
C41 C 0.7989(10) 0.2975(12) 0.6118(8) 0.033(2) Uani 0.612(4) d B 1
C42 C 0.7946(4) 0.4512(13) 0.6472(7) 0.029(2) Uani 0.612(4) d B 1
C421 C 0.7803(2) 0.5976(6) 0.6043(4) 0.0389(16) Uani 0.612(4) d B 1
H42A H 0.7467 0.6159 0.6107 0.058 Uiso 0.612(4) calc B 1
H42B H 0.7867 0.5878 0.547 0.058 Uiso 0.612(4) calc B 1
H42C H 0.7983 0.6846 0.6272 0.058 Uiso 0.612(4) calc B 1
C43 C 0.8066(2) 0.4360(9) 0.7316(5) 0.0263(16) Uani 0.612(4) d B 1
C431 C 0.8063(2) 0.5632(8) 0.7921(4) 0.0447(17) Uani 0.612(4) d B 1
H43A H 0.8121 0.662 0.7654 0.067 Uiso 0.612(4) calc B 1
H43B H 0.8309 0.5446 0.8334 0.067 Uiso 0.612(4) calc B 1
H43C H 0.7756 0.5665 0.8171 0.067 Uiso 0.612(4) calc B 1
C44 C 0.8167(3) 0.2751(10) 0.7472(6) 0.028(2) Uani 0.612(4) d B 1
C441 C 0.8282(2) 0.2091(8) 0.8297(4) 0.0451(18) Uani 0.612(4) d B 1
H44A H 0.7992 0.1751 0.8545 0.068 Uiso 0.612(4) calc B 1
H44B H 0.8434 0.2886 0.8634 0.068 Uiso 0.612(4) calc B 1
H44C H 0.8495 0.1208 0.8247 0.068 Uiso 0.612(4) calc B 1
C45 C 0.8121(4) 0.1936(10) 0.6751(6) 0.028(2) Uani 0.612(4) d B 1
C451 C 0.8168(2) 0.0238(6) 0.6634(5) 0.0405(17) Uani 0.612(4) d B 1
H45A H 0.8367 -0.0195 0.7068 0.061 Uiso 0.612(4) calc B 1
H45B H 0.8311 0.0036 0.6116 0.061 Uiso 0.612(4) calc B 1
H45C H 0.7856 -0.0243 0.6639 0.061 Uiso 0.612(4) calc B 1
C61 C 0.8098(8) 0.187(2) 0.6399(9) 0.047(5) Uani 0.388(4) d B 2
C62 C 0.7964(18) 0.337(2) 0.6109(12) 0.033(2) Uani 0.388(4) d B 2
C621 C 0.7819(5) 0.370(2) 0.5256(8) 0.074(4) Uani 0.388(4) d B 2
H62A H 0.7477 0.3592 0.5188 0.111 Uiso 0.388(4) calc B 2
H62B H 0.7974 0.2969 0.4902 0.111 Uiso 0.388(4) calc B 2
H62C H 0.7911 0.4757 0.5118 0.111 Uiso 0.388(4) calc B 2
C63 C 0.7984(9) 0.4408(18) 0.6764(10) 0.050(6) Uani 0.388(4) d B 2
C631 C 0.7857(5) 0.6089(15) 0.6729(11) 0.086(5) Uani 0.388(4) d B 2
H63A H 0.7926 0.6501 0.6197 0.129 Uiso 0.388(4) calc B 2
H63B H 0.8042 0.6652 0.7141 0.129 Uiso 0.388(4) calc B 2
H63C H 0.7522 0.6213 0.6826 0.129 Uiso 0.388(4) calc B 2
C64 C 0.8106(6) 0.350(2) 0.7470(8) 0.055(6) Uani 0.388(4) d B 2
C641 C 0.8150(6) 0.407(2) 0.8326(9) 0.109(6) Uani 0.388(4) d B 2
H64A H 0.7861 0.3829 0.8604 0.163 Uiso 0.388(4) calc B 2
H64B H 0.8202 0.5185 0.8329 0.163 Uiso 0.388(4) calc B 2
H64C H 0.8416 0.355 0.8601 0.163 Uiso 0.388(4) calc B 2
C65 C 0.8163(6) 0.1944(18) 0.7251(10) 0.059(5) Uani 0.388(4) d B 2
C651 C 0.8294(5) 0.0556(19) 0.7768(10) 0.096(5) Uani 0.388(4) d B 2
H65A H 0.8493 0.0892 0.8228 0.144 Uiso 0.388(4) calc B 2
H65B H 0.8467 -0.0192 0.7449 0.144 Uiso 0.388(4) calc B 2
H65C H 0.8008 0.0072 0.7963 0.144 Uiso 0.388(4) calc B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C55 1.915(19) . ?
Fe1 C51 1.98(4) . ?
Fe1 C54 2.01(3) . ?
Fe1 C11 2.013(4) . ?
Fe1 C15 2.039(3) . ?
Fe1 C12 2.040(3) . ?
Fe1 C23 2.045(7) . ?
Fe1 C21 2.046(6) . ?
Fe1 C52 2.05(3) . ?
Fe1 C22 2.049(11) . ?
Fe1 C13 2.053(3) . ?
Fe1 C14 2.055(3) . ?
Fe2 C63 1.96(2) . ?
Fe2 C45 1.994(10) . ?
Fe2 C31 2.001(4) . ?
Fe2 C41 2.02(3) . ?
Fe2 C32 2.029(4) . ?
Fe2 C62 2.03(4) . ?
Fe2 C35 2.035(4) . ?
Fe2 C44 2.037(9) . ?
Fe2 C64 2.038(17) . ?
Fe2 C33 2.050(4) . ?
Fe2 C34 2.053(3) . ?
Fe2 C43 2.082(7) . ?
C11 C12 1.432(5) . ?
C11 C15 1.437(5) . ?
C11 C111 1.484(5) . ?
C111 N51 1.242(16) . ?
C111 C112 1.374(6) . ?
C111 N11 1.414(6) . ?
C111 C512 1.47(2) . ?
C112 C113 1.446(7) . ?
C112 H112 0.95 . ?
C113 C114 1.325(7) . ?
C113 H113 0.95 . ?
C114 C21 1.488(7) . ?
C114 H114 0.95 . ?
N11 C115 1.449(6) . ?
N11 C116 1.457(6) . ?
C115 H11C 0.98 . ?
C115 H11D 0.98 . ?
C115 H11E 0.98 . ?
C116 H11F 0.98 . ?
C116 H11G 0.98 . ?
C116 H11H 0.98 . ?
C12 C13 1.428(5) . ?
C12 C121 1.497(5) . ?
C121 H12A 0.98 . ?
C121 H12B 0.98 . ?
C121 H12C 0.98 . ?
C13 C14 1.435(5) . ?
C13 C131 1.494(5) . ?
C131 H13A 0.98 . ?
C131 H13B 0.98 . ?
C131 H13C 0.98 . ?
C14 C15 1.427(5) . ?
C14 C141 1.504(5) . ?
C141 H14A 0.98 . ?
C141 H14B 0.98 . ?
C141 H14C 0.98 . ?
C15 C151 1.493(5) . ?
C151 H15A 0.98 . ?
C151 H15B 0.98 . ?
C151 H15C 0.98 . ?
C21 C25 1.426(8) . ?
C21 C22 1.461(8) . ?
C22 C23 1.410(10) . ?
C22 C221 1.492(8) . ?
C221 H22A 0.98 . ?
C221 H22B 0.98 . ?
C221 H22C 0.98 . ?
C23 C24 1.432(11) . ?
C23 C231 1.501(8) . ?
C231 H23A 0.98 . ?
C231 H23B 0.98 . ?
C231 H23C 0.98 . ?
C24 C25 1.433(10) . ?
C24 C241 1.492(9) . ?
C241 H24A 0.98 . ?
C241 H24B 0.98 . ?
C241 H24C 0.98 . ?
C25 C251 1.514(8) . ?
C251 H25A 0.98 . ?
C251 H25B 0.98 . ?
C251 H25C 0.98 . ?
C512 C513 1.45(3) . ?
C512 H512 0.95 . ?
C513 C514 1.29(3) . ?
C513 H513 0.95 . ?
C514 C51 1.53(3) . ?
C514 H514 0.95 . ?
N51 C515 1.484(16) . ?
N51 C516 1.493(15) . ?
C515 H51C 0.9801 . ?
C515 H51D 0.9804 . ?
C515 H51E 0.9796 . ?
C516 H51F 0.98 . ?
C516 H51G 0.98 . ?
C516 H51H 0.98 . ?
C51 C55 1.433(17) . ?
C51 C52 1.445(18) . ?
C52 C53 1.417(16) . ?
C52 C521 1.505(16) . ?
C521 H52A 0.98 . ?
C521 H52B 0.98 . ?
C521 H52C 0.98 . ?
C53 C54 1.429(15) . ?
C53 C531 1.499(15) . ?
C531 H53A 0.98 . ?
C531 H53B 0.98 . ?
C531 H53C 0.98 . ?
C54 C55 1.418(16) . ?
C54 C541 1.514(16) . ?
C541 H54A 0.98 . ?
C541 H54B 0.98 . ?
C541 H54C 0.98 . ?
C55 C551 1.505(15) . ?
C551 H55A 0.98 . ?
C551 H55B 0.98 . ?
C551 H55C 0.98 . ?
C31 C32 1.430(6) . ?
C31 C35 1.434(6) . ?
C31 C311 1.490(6) . ?
C311 N31 1.314(10) . ?
C311 N61 1.367(15) . ?
C311 C312 1.395(8) . ?
C311 C612 1.491(12) . ?
C312 C313 1.475(10) . ?
C312 H312 0.95 . ?
C313 C314 1.325(10) . ?
C313 H313 0.95 . ?
C314 C41 1.451(13) . ?
C314 H314 0.95 . ?
N31 C315 1.469(12) . ?
N31 C316 1.475(11) . ?
C315 H31C 0.98 . ?
C315 H31D 0.98 . ?
C315 H31E 0.98 . ?
C316 H31F 0.98 . ?
C316 H31G 0.98 . ?
C316 H31H 0.98 . ?
C612 C613 1.458(18) . ?
C612 H612 0.95 . ?
C613 C614 1.27(2) . ?
C613 H613 0.95 . ?
C614 C61 1.49(2) . ?
C614 H614 0.95 . ?
N61 C616 1.44(2) . ?
N61 C615 1.469(15) . ?
C615 H61C 0.9801 . ?
C615 H61D 0.98 . ?
C615 H61E 0.9799 . ?
C616 H61F 0.98 . ?
C616 H61G 0.98 . ?
C616 H61H 0.98 . ?
C32 C33 1.424(6) . ?
C32 C321 1.509(6) . ?
C321 H32A 0.98 . ?
C321 H32B 0.98 . ?
C321 H32C 0.98 . ?
C33 C34 1.425(6) . ?
C33 C331 1.506(5) . ?
C331 H33A 0.98 . ?
C331 H33B 0.98 . ?
C331 H33C 0.98 . ?
C34 C35 1.433(5) . ?
C34 C341 1.500(5) . ?
C341 H34A 0.98 . ?
C341 H34B 0.98 . ?
C341 H34C 0.98 . ?
C35 C351 1.490(6) . ?
C351 H35A 0.98 . ?
C351 H35B 0.98 . ?
C351 H35C 0.98 . ?
C41 C45 1.426(14) . ?
C41 C42 1.462(14) . ?
C42 C43 1.441(12) . ?
C42 C421 1.504(12) . ?
C421 H42A 0.98 . ?
C421 H42B 0.98 . ?
C421 H42C 0.98 . ?
C43 C44 1.444(10) . ?
C43 C431 1.492(11) . ?
C431 H43A 0.98 . ?
C431 H43B 0.98 . ?
C431 H43C 0.98 . ?
C44 C45 1.395(14) . ?
C44 C441 1.513(11) . ?
C441 H44A 0.98 . ?
C441 H44B 0.98 . ?
C441 H44C 0.98 . ?
C45 C451 1.489(11) . ?
C451 H45A 0.98 . ?
C451 H45B 0.98 . ?
C451 H45C 0.98 . ?
C61 C65 1.425(15) . ?
C61 C62 1.436(17) . ?
C62 C63 1.411(17) . ?
C62 C621 1.494(16) . ?
C621 H62A 0.98 . ?
C621 H62B 0.98 . ?
C621 H62C 0.98 . ?
C63 C64 1.448(15) . ?
C63 C631 1.499(15) . ?
C631 H63A 0.98 . ?
C631 H63B 0.98 . ?
C631 H63C 0.98 . ?
C64 C65 1.406(15) . ?
C64 C641 1.507(15) . ?
C641 H64A 0.98 . ?
C641 H64B 0.98 . ?
C641 H64C 0.98 . ?
C65 C651 1.518(14) . ?
C651 H65A 0.98 . ?
C651 H65B 0.98 . ?
C651 H65C 0.98 . ?

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
C55 Fe1 C51 43.2(7) . . ?
C55 Fe1 C54 42.3(6) . . ?
C51 Fe1 C54 69.9(10) . . ?
C55 Fe1 C11 118.1(5) . . ?
C51 Fe1 C11 111.6(9) . . ?
C54 Fe1 C11 151.1(5) . . ?
C55 Fe1 C15 113.1(5) . . ?
C51 Fe1 C15 139.1(7) . . ?
C54 Fe1 C15 117.8(6) . . ?
C11 Fe1 C15 41.53(14) . . ?
C55 Fe1 C12 147.9(6) . . ?
C51 Fe1 C12 112.9(9) . . ?
C54 Fe1 C12 166.7(5) . . ?
C11 Fe1 C12 41.37(15) . . ?
C15 Fe1 C12 69.25(14) . . ?
C11 Fe1 C23 147.7(3) . . ?
C15 Fe1 C23 170.7(3) . . ?
C12 Fe1 C23 117.5(2) . . ?
C11 Fe1 C21 104.1(2) . . ?
C15 Fe1 C21 112.9(2) . . ?
C12 Fe1 C21 128.3(2) . . ?
C23 Fe1 C21 68.7(3) . . ?
C55 Fe1 C52 72.0(8) . . ?
C51 Fe1 C52 42.1(7) . . ?
C54 Fe1 C52 68.6(8) . . ?
C11 Fe1 C52 133.0(6) . . ?
C15 Fe1 C52 173.5(6) . . ?
C12 Fe1 C52 104.3(6) . . ?
C11 Fe1 C22 113.3(3) . . ?
C15 Fe1 C22 146.4(2) . . ?
C12 Fe1 C22 107.1(3) . . ?
C23 Fe1 C22 40.3(3) . . ?
C21 Fe1 C22 41.8(2) . . ?
C55 Fe1 C13 171.1(6) . . ?
C51 Fe1 C13 140.7(6) . . ?
C54 Fe1 C13 128.9(6) . . ?
C11 Fe1 C13 69.46(14) . . ?
C15 Fe1 C13 68.98(14) . . ?
C12 Fe1 C13 40.84(15) . . ?
C23 Fe1 C13 111.4(2) . . ?
C21 Fe1 C13 168.6(2) . . ?
C52 Fe1 C13 106.7(7) . . ?
C22 Fe1 C13 131.0(2) . . ?
C55 Fe1 C14 135.1(6) . . ?
C51 Fe1 C14 178.2(8) . . ?
C54 Fe1 C14 108.5(7) . . ?
C11 Fe1 C14 69.41(14) . . ?
C15 Fe1 C14 40.79(14) . . ?
C12 Fe1 C14 68.84(14) . . ?
C23 Fe1 C14 133.6(3) . . ?
C21 Fe1 C14 147.0(2) . . ?
C52 Fe1 C14 138.3(7) . . ?
C22 Fe1 C14 171.01(18) . . ?
C13 Fe1 C14 40.89(15) . . ?
C63 Fe2 C31 145.0(5) . . ?
C45 Fe2 C31 114.2(3) . . ?
C45 Fe2 C41 41.7(5) . . ?
C31 Fe2 C41 106.7(6) . . ?
C63 Fe2 C32 117.3(6) . . ?
C45 Fe2 C32 146.0(3) . . ?
C31 Fe2 C32 41.56(17) . . ?
C41 Fe2 C32 112.8(5) . . ?
C63 Fe2 C62 41.3(7) . . ?
C31 Fe2 C62 110.2(9) . . ?
C32 Fe2 C62 108.8(9) . . ?
C63 Fe2 C35 172.7(5) . . ?
C45 Fe2 C35 108.9(3) . . ?
C31 Fe2 C35 41.62(16) . . ?
C41 Fe2 C35 132.0(4) . . ?
C32 Fe2 C35 69.70(16) . . ?
C62 Fe2 C35 140.4(6) . . ?
C45 Fe2 C44 40.5(4) . . ?
C31 Fe2 C44 146.6(3) . . ?
C41 Fe2 C44 69.2(6) . . ?
C32 Fe2 C44 171.6(3) . . ?
C35 Fe2 C44 115.5(3) . . ?
C63 Fe2 C64 42.4(5) . . ?
C31 Fe2 C64 165.5(5) . . ?
C32 Fe2 C64 153.0(5) . . ?
C62 Fe2 C64 68.6(10) . . ?
C35 Fe2 C64 130.4(5) . . ?
C63 Fe2 C33 115.0(6) . . ?
C45 Fe2 C33 172.4(3) . . ?
C31 Fe2 C33 69.11(15) . . ?
C41 Fe2 C33 145.3(4) . . ?
C32 Fe2 C33 40.86(16) . . ?
C62 Fe2 C33 136.8(7) . . ?
C35 Fe2 C33 68.67(15) . . ?
C44 Fe2 C33 133.3(3) . . ?
C64 Fe2 C33 122.3(5) . . ?
C63 Fe2 C34 137.7(5) . . ?
C45 Fe2 C34 132.9(3) . . ?
C31 Fe2 C34 69.64(15) . . ?
C41 Fe2 C34 172.4(3) . . ?
C32 Fe2 C34 69.30(16) . . ?
C62 Fe2 C34 177.4(7) . . ?
C35 Fe2 C34 41.02(15) . . ?
C44 Fe2 C34 109.8(3) . . ?
C64 Fe2 C34 112.3(4) . . ?
C33 Fe2 C34 40.64(16) . . ?
C45 Fe2 C43 68.9(4) . . ?
C31 Fe2 C43 170.6(2) . . ?
C41 Fe2 C43 69.3(6) . . ?
C32 Fe2 C43 131.2(2) . . ?
C35 Fe2 C43 147.1(3) . . ?
C44 Fe2 C43 41.0(3) . . ?
C33 Fe2 C43 109.0(2) . . ?
C34 Fe2 C43 115.3(3) . . ?
C12 C11 C15 107.8(3) . . ?
C12 C11 C111 125.8(3) . . ?
C15 C11 C111 125.8(3) . . ?
C12 C11 Fe1 70.3(2) . . ?
C15 C11 Fe1 70.2(2) . . ?
C111 C11 Fe1 131.4(3) . . ?
C112 C111 N11 119.8(4) . . ?
N51 C111 C512 123.3(12) . . ?
N51 C111 C11 112.9(7) . . ?
C112 C111 C11 128.4(4) . . ?
N11 C111 C11 111.8(3) . . ?
C512 C111 C11 114.9(10) . . ?
C111 C112 C113 134.0(4) . . ?
C111 C112 H112 113 . . ?
C113 C112 H112 113 . . ?
C114 C113 C112 137.2(4) . . ?
C114 C113 H113 111.4 . . ?
C112 C113 H113 111.4 . . ?
C113 C114 C21 130.8(5) . . ?
C113 C114 H114 114.6 . . ?
C21 C114 H114 114.6 . . ?
C111 N11 C115 118.5(4) . . ?
C111 N11 C116 118.9(4) . . ?
C115 N11 C116 112.5(4) . . ?
N11 C115 H11C 109.5 . . ?
N11 C115 H11D 109.5 . . ?
H11C C115 H11D 109.5 . . ?
N11 C115 H11E 109.5 . . ?
H11C C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
N11 C116 H11F 109.5 . . ?
N11 C116 H11G 109.5 . . ?
H11F C116 H11G 109.5 . . ?
N11 C116 H11H 109.5 . . ?
H11F C116 H11H 109.5 . . ?
H11G C116 H11H 109.5 . . ?
C13 C12 C11 108.2(3) . . ?
C13 C12 C121 126.5(4) . . ?
C11 C12 C121 125.3(3) . . ?
C13 C12 Fe1 70.0(2) . . ?
C11 C12 Fe1 68.3(2) . . ?
C121 C12 Fe1 127.8(3) . . ?
C12 C121 H12A 109.5 . . ?
C12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C12 C13 C14 107.9(3) . . ?
C12 C13 C131 126.5(4) . . ?
C14 C13 C131 125.5(4) . . ?
C12 C13 Fe1 69.1(2) . . ?
C14 C13 Fe1 69.6(2) . . ?
C131 C13 Fe1 128.7(3) . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C15 C14 C13 108.1(3) . . ?
C15 C14 C141 125.9(3) . . ?
C13 C14 C141 126.0(3) . . ?
C15 C14 Fe1 69.02(19) . . ?
C13 C14 Fe1 69.5(2) . . ?
C141 C14 Fe1 128.9(3) . . ?
C14 C141 H14A 109.5 . . ?
C14 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C14 C141 H14C 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C14 C15 C11 107.9(3) . . ?
C14 C15 C151 127.2(3) . . ?
C11 C15 C151 124.9(3) . . ?
C14 C15 Fe1 70.2(2) . . ?
C11 C15 Fe1 68.3(2) . . ?
C151 C15 Fe1 128.7(3) . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C25 C21 C22 107.5(6) . . ?
C25 C21 C114 125.2(7) . . ?
C22 C21 C114 127.1(6) . . ?
C25 C21 Fe1 70.7(4) . . ?
C22 C21 Fe1 69.2(5) . . ?
C114 C21 Fe1 128.7(4) . . ?
C23 C22 C21 107.0(6) . . ?
C23 C22 C221 129.3(5) . . ?
C21 C22 C221 123.7(6) . . ?
C23 C22 Fe1 69.7(5) . . ?
C21 C22 Fe1 69.0(4) . . ?
C221 C22 Fe1 129.3(7) . . ?
C22 C221 H22A 109.5 . . ?
C22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C22 C23 C24 109.9(5) . . ?
C22 C23 C231 125.4(7) . . ?
C24 C23 C231 124.7(7) . . ?
C22 C23 Fe1 70.0(5) . . ?
C24 C23 Fe1 70.0(4) . . ?
C231 C23 Fe1 126.4(5) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C23 C24 C25 106.9(6) . . ?
C23 C24 C241 128.3(7) . . ?
C25 C24 C241 124.7(7) . . ?
C23 C24 Fe1 69.2(4) . . ?
C25 C24 Fe1 70.3(4) . . ?
C241 C24 Fe1 128.5(5) . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
H24A C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C21 C25 C24 108.7(7) . . ?
C21 C25 C251 124.4(8) . . ?
C24 C25 C251 126.9(6) . . ?
C21 C25 Fe1 68.8(4) . . ?
C24 C25 Fe1 69.1(4) . . ?
C251 C25 Fe1 129.4(4) . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C513 C512 C111 143(2) . . ?
C513 C512 H512 108.6 . . ?
C111 C512 H512 108.6 . . ?
C514 C513 C512 134(2) . . ?
C514 C513 H513 113.1 . . ?
C512 C513 H513 113.1 . . ?
C513 C514 C51 135(2) . . ?
C513 C514 H514 112.5 . . ?
C51 C514 H514 112.5 . . ?
C111 N51 C515 128.8(10) . . ?
C111 N51 C516 110.5(13) . . ?
C515 N51 C516 119.8(12) . . ?
N51 C515 H51C 109.5 . . ?
N51 C515 H51D 109.4 . . ?
H51C C515 H51D 109.4 . . ?
N51 C515 H51E 109.5 . . ?
H51C C515 H51E 109.5 . . ?
H51D C515 H51E 109.5 . . ?
N51 C516 H51F 109.5 . . ?
N51 C516 H51G 109.5 . . ?
H51F C516 H51G 109.5 . . ?
N51 C516 H51H 109.5 . . ?
H51F C516 H51H 109.5 . . ?
H51G C516 H51H 109.5 . . ?
C55 C51 C52 108.2(15) . . ?
C55 C51 C514 125.3(17) . . ?
C52 C51 C514 126.0(17) . . ?
C55 C51 Fe1 66.2(15) . . ?
C52 C51 Fe1 71.7(18) . . ?
C514 C51 Fe1 122(3) . . ?
C53 C52 C51 107.8(14) . . ?
C53 C52 C521 125.0(17) . . ?
C51 C52 C521 125.0(17) . . ?
C53 C52 Fe1 75.2(13) . . ?
C51 C52 Fe1 66.3(18) . . ?
C521 C52 Fe1 137(2) . . ?
C52 C521 H52A 109.5 . . ?
C52 C521 H52B 109.5 . . ?
H52A C521 H52B 109.5 . . ?
C52 C521 H52C 109.5 . . ?
H52A C521 H52C 109.5 . . ?
H52B C521 H52C 109.5 . . ?
C52 C53 C54 106.8(13) . . ?
C52 C53 C531 125.7(15) . . ?
C54 C53 C531 127.4(15) . . ?
C52 C53 Fe1 65.7(14) . . ?
C54 C53 Fe1 63.9(13) . . ?
C531 C53 Fe1 132.8(14) . . ?
C53 C531 H53A 109.5 . . ?
C53 C531 H53B 109.5 . . ?
H53A C531 H53B 109.5 . . ?
C53 C531 H53C 109.5 . . ?
H53A C531 H53C 109.5 . . ?
H53B C531 H53C 109.5 . . ?
C55 C54 C53 110.2(13) . . ?
C55 C54 C541 123.9(16) . . ?
C53 C54 C541 125.6(16) . . ?
C55 C54 Fe1 65.4(12) . . ?
C53 C54 Fe1 76.4(13) . . ?
C541 C54 Fe1 128.7(18) . . ?
C54 C541 H54A 109.5 . . ?
C54 C541 H54B 109.5 . . ?
H54A C541 H54B 109.5 . . ?
C54 C541 H54C 109.5 . . ?
H54A C541 H54C 109.5 . . ?
H54B C541 H54C 109.5 . . ?
C54 C55 C51 106.2(13) . . ?
C54 C55 C551 129.9(16) . . ?
C51 C55 C551 123.8(16) . . ?
C54 C55 Fe1 72.3(13) . . ?
C51 C55 Fe1 70.6(18) . . ?
C551 C55 Fe1 122.0(14) . . ?
C55 C551 H55A 109.5 . . ?
C55 C551 H55B 109.5 . . ?
H55A C551 H55B 109.5 . . ?
C55 C551 H55C 109.5 . . ?
H55A C551 H55C 109.5 . . ?
H55B C551 H55C 109.5 . . ?
C32 C31 C35 108.3(3) . . ?
C32 C31 C311 126.0(4) . . ?
C35 C31 C311 125.2(4) . . ?
C32 C31 Fe2 70.2(2) . . ?
C35 C31 Fe2 70.5(2) . . ?
C311 C31 Fe2 130.9(3) . . ?
N31 C311 C312 123.6(6) . . ?
N31 C311 C31 112.1(5) . . ?
N61 C311 C31 117.5(7) . . ?
C312 C311 C31 123.2(5) . . ?
N61 C311 C612 113.1(9) . . ?
C31 C311 C612 125.7(6) . . ?
C311 C312 C313 137.5(6) . . ?
C311 C312 H312 111.3 . . ?
C313 C312 H312 111.3 . . ?
C314 C313 C312 136.6(6) . . ?
C314 C313 H313 111.7 . . ?
C312 C313 H313 111.7 . . ?
C313 C314 C41 129.6(13) . . ?
C313 C314 H314 115.2 . . ?
C41 C314 H314 115.2 . . ?
C311 N31 C315 121.7(7) . . ?
C311 N31 C316 118.0(8) . . ?
C315 N31 C316 109.7(9) . . ?
N31 C315 H31C 109.5 . . ?
N31 C315 H31D 109.5 . . ?
H31C C315 H31D 109.5 . . ?
N31 C315 H31E 109.5 . . ?
H31C C315 H31E 109.5 . . ?
H31D C315 H31E 109.5 . . ?
N31 C316 H31F 109.5 . . ?
N31 C316 H31G 109.5 . . ?
H31F C316 H31G 109.5 . . ?
N31 C316 H31H 109.5 . . ?
H31F C316 H31H 109.5 . . ?
H31G C316 H31H 109.5 . . ?
C613 C612 C311 132.3(11) . . ?
C613 C612 H612 113.9 . . ?
C311 C612 H612 113.9 . . ?
C614 C613 C612 136.3(13) . . ?
C614 C613 H613 111.9 . . ?
C612 C613 H613 111.9 . . ?
C613 C614 C61 132.2(15) . . ?
C613 C614 H614 113.9 . . ?
C61 C614 H614 113.9 . . ?
C311 N61 C616 122.9(13) . . ?
C311 N61 C615 118.0(10) . . ?
C616 N61 C615 115.6(12) . . ?
N61 C615 H61C 109.5 . . ?
N61 C615 H61D 109.5 . . ?
H61C C615 H61D 109.5 . . ?
N61 C615 H61E 109.5 . . ?
H61C C615 H61E 109.5 . . ?
H61D C615 H61E 109.5 . . ?
N61 C616 H61F 109.5 . . ?
N61 C616 H61G 109.5 . . ?
H61F C616 H61G 109.5 . . ?
N61 C616 H61H 109.5 . . ?
H61F C616 H61H 109.5 . . ?
H61G C616 H61H 109.5 . . ?
C33 C32 C31 107.3(4) . . ?
C33 C32 C321 127.8(4) . . ?
C31 C32 C321 124.9(4) . . ?
C33 C32 Fe2 70.4(2) . . ?
C31 C32 Fe2 68.2(2) . . ?
C321 C32 Fe2 128.2(3) . . ?
C32 C321 H32A 109.5 . . ?
C32 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C32 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C32 C33 C34 109.1(3) . . ?
C32 C33 C331 125.5(4) . . ?
C34 C33 C331 125.3(4) . . ?
C32 C33 Fe2 68.8(2) . . ?
C34 C33 Fe2 69.8(2) . . ?
C331 C33 Fe2 128.4(3) . . ?
C33 C331 H33A 109.5 . . ?
C33 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
C33 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C33 C34 C35 107.5(3) . . ?
C33 C34 C341 126.9(4) . . ?
C35 C34 C341 125.6(4) . . ?
C33 C34 Fe2 69.6(2) . . ?
C35 C34 Fe2 68.8(2) . . ?
C341 C34 Fe2 128.4(3) . . ?
C34 C341 H34A 109.5 . . ?
C34 C341 H34B 109.5 . . ?
H34A C341 H34B 109.5 . . ?
C34 C341 H34C 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
C34 C35 C31 107.7(3) . . ?
C34 C35 C351 126.3(4) . . ?
C31 C35 C351 125.9(4) . . ?
C34 C35 Fe2 70.2(2) . . ?
C31 C35 Fe2 67.9(2) . . ?
C351 C35 Fe2 128.8(3) . . ?
C35 C351 H35A 109.5 . . ?
C35 C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
C35 C351 H35C 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 109.5 . . ?
C45 C41 C314 129.3(8) . . ?
C45 C41 C42 107.5(9) . . ?
C314 C41 C42 123.1(9) . . ?
C45 C41 Fe2 68.3(9) . . ?
C314 C41 Fe2 127.8(18) . . ?
C42 C41 Fe2 71.9(10) . . ?
C43 C42 C41 106.8(9) . . ?
C43 C42 C421 126.3(10) . . ?
C41 C42 C421 126.9(9) . . ?
C43 C42 Fe2 69.5(6) . . ?
C41 C42 Fe2 66.4(11) . . ?
C421 C42 Fe2 129.0(7) . . ?
C42 C421 H42A 109.5 . . ?
C42 C421 H42B 109.5 . . ?
H42A C421 H42B 109.5 . . ?
C42 C421 H42C 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C42 C43 C44 107.7(10) . . ?
C42 C43 C431 125.7(8) . . ?
C44 C43 C431 126.5(9) . . ?
C42 C43 Fe2 70.1(6) . . ?
C44 C43 Fe2 67.8(5) . . ?
C431 C43 Fe2 129.6(5) . . ?
C43 C431 H43A 109.5 . . ?
C43 C431 H43B 109.5 . . ?
H43A C431 H43B 109.5 . . ?
C43 C431 H43C 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?
C45 C44 C43 108.6(9) . . ?
C45 C44 C441 127.0(8) . . ?
C43 C44 C441 124.3(10) . . ?
C45 C44 Fe2 68.1(6) . . ?
C43 C44 Fe2 71.2(5) . . ?
C441 C44 Fe2 128.7(6) . . ?
C44 C441 H44A 109.5 . . ?
C44 C441 H44B 109.5 . . ?
H44A C441 H44B 109.5 . . ?
C44 C441 H44C 109.5 . . ?
H44A C441 H44C 109.5 . . ?
H44B C441 H44C 109.5 . . ?
C44 C45 C41 109.4(8) . . ?
C44 C45 C451 127.3(9) . . ?
C41 C45 C451 123.2(9) . . ?
C44 C45 Fe2 71.4(5) . . ?
C41 C45 Fe2 70.0(11) . . ?
C451 C45 Fe2 127.6(7) . . ?
C45 C451 H45A 109.5 . . ?
C45 C451 H45B 109.5 . . ?
H45A C451 H45B 109.5 . . ?
C45 C451 H45C 109.5 . . ?
H45A C451 H45C 109.5 . . ?
H45B C451 H45C 109.5 . . ?
C65 C61 C62 108.5(13) . . ?
C65 C61 C614 124.0(16) . . ?
C62 C61 C614 127.3(15) . . ?
C65 C61 Fe2 73.3(11) . . ?
C62 C61 Fe2 67(2) . . ?
C614 C61 Fe2 130.2(15) . . ?
C63 C62 C61 108.3(13) . . ?
C63 C62 C621 128.0(16) . . ?
C61 C62 C621 123.7(15) . . ?
C63 C62 Fe2 66.8(17) . . ?
C61 C62 Fe2 72.1(18) . . ?
C621 C62 Fe2 128(3) . . ?
C62 C621 H62A 109.5 . . ?
C62 C621 H62B 109.5 . . ?
H62A C621 H62B 109.5 . . ?
C62 C621 H62C 109.5 . . ?
H62A C621 H62C 109.5 . . ?
H62B C621 H62C 109.5 . . ?
C62 C63 C64 106.5(12) . . ?
C62 C63 C631 125.7(14) . . ?
C64 C63 C631 127.6(14) . . ?
C62 C63 Fe2 72(2) . . ?
C64 C63 Fe2 71.5(11) . . ?
C631 C63 Fe2 125.7(16) . . ?
C63 C631 H63A 109.5 . . ?
C63 C631 H63B 109.5 . . ?
H63A C631 H63B 109.5 . . ?
C63 C631 H63C 109.5 . . ?
H63A C631 H63C 109.5 . . ?
H63B C631 H63C 109.5 . . ?
C65 C64 C63 109.6(11) . . ?
C65 C64 C641 123.4(15) . . ?
C63 C64 C641 127.0(15) . . ?
C65 C64 Fe2 75.6(10) . . ?
C63 C64 Fe2 66.1(11) . . ?
C641 C64 Fe2 126.8(12) . . ?
C64 C641 H64A 109.5 . . ?
C64 C641 H64B 109.5 . . ?
H64A C641 H64B 109.5 . . ?
C64 C641 H64C 109.5 . . ?
H64A C641 H64C 109.5 . . ?
H64B C641 H64C 109.5 . . ?
C64 C65 C61 106.9(12) . . ?
C64 C65 C651 129.7(16) . . ?
C61 C65 C651 123.3(16) . . ?
C64 C65 Fe2 65.5(10) . . ?
C61 C65 Fe2 67.7(12) . . ?
C651 C65 Fe2 129.4(11) . . ?
C65 C651 H65A 109.5 . . ?
C65 C651 H65B 109.5 . . ?
H65A C651 H65B 109.5 . . ?
C65 C651 H65C 109.5 . . ?
H65A C651 H65C 109.5 . . ?
H65B C651 H65C 109.5 . . ?

