# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_structure12c
_database_code_depnum_ccdc_archive 'CCDC 1043324'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
4-Ferrocenyl-3-phenyl-1-m-tolyltetrahydropyrimidin-2(1H)-one
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H26 Fe N2 O'
_chemical_formula_sum            'C27 H26 Fe N2 O'
_chemical_formula_weight         450.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   23.4076(10)
_cell_length_b                   10.6422(3)
_cell_length_c                   8.9673(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2233.83(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.696
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;
'Oxford Xcalibur, Sapphire3, Gemini'
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3280
_diffrn_reflns_number            18343
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.095
_diffrn_reflns_theta_max         28.988
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5273
_reflns_number_gt                4392
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_max     0.832
_reflns_Friedel_fraction_full    0.989

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2014)'
_computing_molecular_graphics    
;ORTEP3 (Farrugia, 1997,
 Mercury CSD 2.4.5 (Build RC3), CCDC, Cambridge (2011)
;
_computing_publication_material  
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+0.3475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1755 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5273
_refine_ls_number_parameters     281
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.67347(2) 0.03757(4) 0.37352(6) 0.05016(15) Uani 1 1 d . . . . .
O1 O 0.59635(17) 0.1624(3) 0.9637(3) 0.0796(9) Uani 1 1 d . . . . .
N1 N 0.59394(19) 0.3310(3) 0.8126(4) 0.0749(10) Uani 1 1 d . . . . .
N2 N 0.57750(14) 0.1295(3) 0.7172(3) 0.0552(7) Uani 1 1 d . . . . .
C1 C 0.63298(16) 0.1765(3) 0.4896(4) 0.0495(8) Uani 1 1 d . . . . .
C2 C 0.68636(16) 0.1483(3) 0.5563(4) 0.0531(8) Uani 1 1 d . . . . .
H2 H 0.6917 0.1209 0.6539 0.064 Uiso 1 1 calc R U . . .
C3 C 0.73048(19) 0.1686(4) 0.4499(5) 0.0625(10) Uani 1 1 d . . . . .
H3 H 0.7694 0.1560 0.4649 0.075 Uiso 1 1 calc R U . . .
C4 C 0.7041(2) 0.2116(4) 0.3163(5) 0.0672(11) Uani 1 1 d . . . . .
H4 H 0.7229 0.2332 0.2286 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6447(2) 0.2157(4) 0.3398(4) 0.0626(10) Uani 1 1 d . . . . .
H5 H 0.6175 0.2399 0.2697 0.075 Uiso 1 1 calc R U . . .
C6 C 0.6188(2) -0.1091(4) 0.3582(7) 0.0838(14) Uani 1 1 d . . . . .
H6 H 0.5816 -0.1100 0.3947 0.101 Uiso 1 1 calc R U . . .
C7 C 0.6678(3) -0.1458(4) 0.4368(6) 0.0828(16) Uani 1 1 d . . . . .
H7 H 0.6687 -0.1762 0.5340 0.099 Uiso 1 1 calc R U . . .
C8 C 0.7150(2) -0.1288(4) 0.3430(5) 0.0748(13) Uani 1 1 d . . . . .
H8 H 0.7529 -0.1448 0.3675 0.090 Uiso 1 1 calc R U . . .
C9 C 0.6950(2) -0.0831(4) 0.2054(5) 0.0704(12) Uani 1 1 d . . . . .
H9 H 0.7174 -0.0643 0.1227 0.084 Uiso 1 1 calc R U . . .
C10 C 0.6356(2) -0.0707(4) 0.2149(5) 0.0734(12) Uani 1 1 d . . . . .
H10 H 0.6115 -0.0422 0.1397 0.088 Uiso 1 1 calc R U . . .
C11 C 0.57533(17) 0.1780(4) 0.5644(4) 0.0582(9) Uani 1 1 d . . . . .
H11 H 0.5493 0.1249 0.5065 0.070 Uiso 1 1 calc R U . . .
C12 C 0.59012(19) 0.2043(4) 0.8384(4) 0.0606(10) Uani 1 1 d . . . . .
C13 C 0.5879(3) 0.3899(4) 0.6676(6) 0.0961(18) Uani 1 1 d . . . . .
H13A H 0.6253 0.4004 0.6225 0.115 Uiso 1 1 calc R U . . .
H13B H 0.5708 0.4724 0.6791 0.115 Uiso 1 1 calc R U . . .
C14 C 0.5511(3) 0.3105(5) 0.5681(5) 0.0882(16) Uani 1 1 d . . . . .
H14A H 0.5504 0.3455 0.4682 0.106 Uiso 1 1 calc R U . . .
H14B H 0.5122 0.3089 0.6058 0.106 Uiso 1 1 calc R U . . .
C15 C 0.56986(16) -0.0021(4) 0.7400(4) 0.0564(9) Uani 1 1 d . . . . .
C16 C 0.5216(2) -0.0608(5) 0.6830(6) 0.0777(13) Uani 1 1 d . . . . .
H16 H 0.4942 -0.0144 0.6321 0.093 Uiso 1 1 calc R U . . .
C17 C 0.5147(3) -0.1880(6) 0.7023(7) 0.1005(18) Uani 1 1 d . . . . .
H17 H 0.4828 -0.2276 0.6622 0.121 Uiso 1 1 calc R U . . .
C18 C 0.5532(4) -0.2555(5) 0.7779(7) 0.103(2) Uani 1 1 d . . . . .
H18 H 0.5477 -0.3414 0.7907 0.123 Uiso 1 1 calc R U . . .
C19 C 0.6005(3) -0.1986(5) 0.8365(5) 0.0876(15) Uani 1 1 d . . . . .
H19 H 0.6267 -0.2458 0.8908 0.105 Uiso 1 1 calc R U . . .
C20 C 0.6096(2) -0.0729(4) 0.8161(5) 0.0659(10) Uani 1 1 d . . . . .
H20 H 0.6425 -0.0353 0.8535 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6137(3) 0.4079(4) 0.9336(5) 0.0761(13) Uani 1 1 d . . . . .
C22 C 0.5770(3) 0.4540(4) 1.0383(6) 0.0926(17) Uani 1 1 d . . . . .
H22 H 0.5385 0.4331 1.0341 0.111 Uiso 1 1 calc R U . . .
C23 C 0.5968(5) 0.5320(5) 1.1511(7) 0.111(2) Uani 1 1 d . . . . .
H23 H 0.5716 0.5644 1.2213 0.134 Uiso 1 1 calc R U . . .
C24 C 0.6526(5) 0.5605(6) 1.1583(8) 0.115(3) Uani 1 1 d . . . . .
H24 H 0.6656 0.6116 1.2352 0.138 Uiso 1 1 calc R U . . .
C25 C 0.6901(3) 0.5168(6) 1.0568(9) 0.1002(18) Uani 1 1 d . . . . .
C26 C 0.6697(3) 0.4362(5) 0.9414(7) 0.0951(19) Uani 1 1 d . . . . .
H26 H 0.6950 0.4032 0.8716 0.114 Uiso 1 1 calc R U . . .
C27 C 0.7491(5) 0.5466(9) 1.0662(15) 0.179(5) Uani 1 1 d . . . . .
H27A H 0.7567 0.6212 1.0094 0.269 Uiso 1 1 calc R U . . .
H27B H 0.7712 0.4782 1.0270 0.269 Uiso 1 1 calc R U . . .
H27C H 0.7593 0.5606 1.1685 0.269 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C6 2.023(4) . ?
Fe1 C10 2.034(4) . ?
Fe1 C5 2.035(4) . ?
Fe1 C7 2.037(5) . ?
Fe1 C8 2.038(4) . ?
Fe1 C2 2.041(3) . ?
Fe1 C1 2.042(3) . ?
Fe1 C9 2.043(4) . ?
Fe1 C3 2.048(4) . ?
Fe1 C4 2.051(4) . ?
O1 C12 1.218(5) . ?
N1 C12 1.371(5) . ?
N1 C21 1.436(5) . ?
N1 C13 1.451(6) . ?
N2 C12 1.379(5) . ?
N2 C15 1.427(5) . ?
N2 C11 1.465(4) . ?
C1 C2 1.417(5) . ?
C1 C5 1.434(5) . ?
C1 C11 1.507(5) . ?
C2 C3 1.423(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.423(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.409(7) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.400(8) . ?
C6 C10 1.405(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.401(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.406(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.400(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C14 1.521(5) . ?
C11 H11 0.9800 . ?
C13 C14 1.501(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.377(6) . ?
C15 C16 1.388(6) . ?
C16 C17 1.374(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.337(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.346(8) . ?
C21 C22 1.363(7) . ?
C22 C23 1.388(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.340(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.348(11) . ?
C24 H24 0.9300 . ?
C25 C27 1.419(13) . ?
C25 C26 1.427(9) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C6 Fe1 C10 40.5(2) . . ?
C6 Fe1 C5 120.0(2) . . ?
C10 Fe1 C5 106.22(18) . . ?
C6 Fe1 C7 40.4(2) . . ?
C10 Fe1 C7 67.9(2) . . ?
C5 Fe1 C7 155.8(2) . . ?
C6 Fe1 C8 67.8(2) . . ?
C10 Fe1 C8 67.78(19) . . ?
C5 Fe1 C8 161.33(19) . . ?
C7 Fe1 C8 40.2(2) . . ?
C6 Fe1 C2 126.4(2) . . ?
C10 Fe1 C2 162.37(18) . . ?
C5 Fe1 C2 68.33(15) . . ?
C7 Fe1 C2 109.82(18) . . ?
C8 Fe1 C2 122.59(17) . . ?
C6 Fe1 C1 107.46(17) . . ?
C10 Fe1 C1 124.38(17) . . ?
C5 Fe1 C1 41.18(15) . . ?
C7 Fe1 C1 121.43(18) . . ?
C8 Fe1 C1 156.76(17) . . ?
C2 Fe1 C1 40.62(14) . . ?
C6 Fe1 C9 67.7(2) . . ?
C10 Fe1 C9 40.2(2) . . ?
C5 Fe1 C9 123.88(18) . . ?
C7 Fe1 C9 67.64(19) . . ?
C8 Fe1 C9 40.31(19) . . ?
C2 Fe1 C9 156.73(18) . . ?
C1 Fe1 C9 161.06(18) . . ?
C6 Fe1 C3 163.8(2) . . ?
C10 Fe1 C3 154.64(19) . . ?
C5 Fe1 C3 68.37(18) . . ?
C7 Fe1 C3 127.0(2) . . ?
C8 Fe1 C3 108.99(19) . . ?
C2 Fe1 C3 40.73(16) . . ?
C1 Fe1 C3 68.84(16) . . ?
C9 Fe1 C3 120.90(18) . . ?
C6 Fe1 C4 154.3(2) . . ?
C10 Fe1 C4 119.27(19) . . ?
C5 Fe1 C4 40.32(19) . . ?
C7 Fe1 C4 163.3(2) . . ?
C8 Fe1 C4 125.7(2) . . ?
C2 Fe1 C4 68.17(16) . . ?
C1 Fe1 C4 68.67(17) . . ?
C9 Fe1 C4 107.24(18) . . ?
C3 Fe1 C4 40.63(16) . . ?
C12 N1 C21 117.0(3) . . ?
C12 N1 C13 124.7(3) . . ?
C21 N1 C13 117.5(3) . . ?
C12 N2 C15 118.7(3) . . ?
C12 N2 C11 122.7(3) . . ?
C15 N2 C11 118.4(3) . . ?
C2 C1 C5 106.8(3) . . ?
C2 C1 C11 127.1(3) . . ?
C5 C1 C11 125.8(3) . . ?
C2 C1 Fe1 69.67(19) . . ?
C5 C1 Fe1 69.2(2) . . ?
C11 C1 Fe1 130.6(3) . . ?
C1 C2 C3 108.9(4) . . ?
C1 C2 Fe1 69.71(19) . . ?
C3 C2 Fe1 69.9(2) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
Fe1 C2 H2 126.5 . . ?
C2 C3 C4 107.4(4) . . ?
C2 C3 Fe1 69.4(2) . . ?
C4 C3 Fe1 69.8(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
Fe1 C3 H3 126.1 . . ?
C5 C4 C3 108.2(3) . . ?
C5 C4 Fe1 69.2(2) . . ?
C3 C4 Fe1 69.5(2) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Fe1 C4 H4 126.9 . . ?
C4 C5 C1 108.6(3) . . ?
C4 C5 Fe1 70.5(2) . . ?
C1 C5 Fe1 69.65(19) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 125.8 . . ?
C7 C6 C10 108.2(4) . . ?
C7 C6 Fe1 70.4(3) . . ?
C10 C6 Fe1 70.2(3) . . ?
C7 C6 H6 125.9 . . ?
C10 C6 H6 125.9 . . ?
Fe1 C6 H6 125.2 . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 Fe1 69.9(3) . . ?
C6 C7 Fe1 69.3(3) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.3 . . ?
C7 C8 C9 108.0(5) . . ?
C7 C8 Fe1 69.9(2) . . ?
C9 C8 Fe1 70.0(2) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 H8 126.0 . . ?
Fe1 C8 H8 125.7 . . ?
C10 C9 C8 108.0(4) . . ?
C10 C9 Fe1 69.6(2) . . ?
C8 C9 Fe1 69.6(2) . . ?
C10 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
Fe1 C9 H9 126.4 . . ?
C9 C10 C6 107.8(4) . . ?
C9 C10 Fe1 70.3(2) . . ?
C6 C10 Fe1 69.3(2) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 125.9 . . ?
N2 C11 C1 112.4(3) . . ?
N2 C11 C14 108.6(3) . . ?
C1 C11 C14 110.7(4) . . ?
N2 C11 H11 108.3 . . ?
C1 C11 H11 108.3 . . ?
C14 C11 H11 108.3 . . ?
O1 C12 N1 120.5(3) . . ?
O1 C12 N2 122.8(4) . . ?
N1 C12 N2 116.7(3) . . ?
N1 C13 C14 110.2(5) . . ?
N1 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 C11 108.7(3) . . ?
C13 C14 H14A 110.0 . . ?
C11 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C11 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?
C20 C15 C16 119.1(4) . . ?
C20 C15 N2 121.6(4) . . ?
C16 C15 N2 119.4(4) . . ?
C17 C16 C15 119.5(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.9(6) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 120.2(5) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.6(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 119.7(5) . . ?
C19 C20 H20 120.1 . . ?
C15 C20 H20 120.1 . . ?
C26 C21 C22 119.8(5) . . ?
C26 C21 N1 118.7(5) . . ?
C22 C21 N1 121.5(6) . . ?
C21 C22 C23 120.4(7) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.7(7) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 121.6(6) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C27 121.1(9) . . ?
C24 C25 C26 118.6(7) . . ?
C27 C25 C26 120.2(9) . . ?
C21 C26 C25 119.9(6) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.4(4) . . . . ?
C11 C1 C2 C3 -174.9(3) . . . . ?
Fe1 C1 C2 C3 59.0(3) . . . . ?
C5 C1 C2 Fe1 -59.5(2) . . . . ?
C11 C1 C2 Fe1 126.1(4) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
Fe1 C2 C3 C4 59.7(3) . . . . ?
C1 C2 C3 Fe1 -58.9(2) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
Fe1 C3 C4 C5 58.6(3) . . . . ?
C2 C3 C4 Fe1 -59.5(3) . . . . ?
C3 C4 C5 C1 0.6(4) . . . . ?
Fe1 C4 C5 C1 59.4(2) . . . . ?
C3 C4 C5 Fe1 -58.8(3) . . . . ?
C2 C1 C5 C4 -0.1(4) . . . . ?
C11 C1 C5 C4 174.4(3) . . . . ?
Fe1 C1 C5 C4 -59.9(3) . . . . ?
C2 C1 C5 Fe1 59.8(2) . . . . ?
C11 C1 C5 Fe1 -125.7(3) . . . . ?
C10 C6 C7 C8 0.7(5) . . . . ?
Fe1 C6 C7 C8 -59.5(3) . . . . ?
C10 C6 C7 Fe1 60.2(3) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
Fe1 C7 C8 C9 -59.9(3) . . . . ?
C6 C7 C8 Fe1 59.1(3) . . . . ?
C7 C8 C9 C10 0.6(5) . . . . ?
Fe1 C8 C9 C10 -59.2(3) . . . . ?
C7 C8 C9 Fe1 59.8(3) . . . . ?
C8 C9 C10 C6 -0.1(5) . . . . ?
Fe1 C9 C10 C6 -59.4(3) . . . . ?
C8 C9 C10 Fe1 59.2(3) . . . . ?
C7 C6 C10 C9 -0.4(5) . . . . ?
Fe1 C6 C10 C9 60.0(3) . . . . ?
C7 C6 C10 Fe1 -60.3(3) . . . . ?
C12 N2 C11 C1 87.0(4) . . . . ?
C15 N2 C11 C1 -88.9(4) . . . . ?
C12 N2 C11 C14 -35.9(5) . . . . ?
C15 N2 C11 C14 148.2(4) . . . . ?
C2 C1 C11 N2 -7.7(5) . . . . ?
C5 C1 C11 N2 178.8(3) . . . . ?
Fe1 C1 C11 N2 86.5(4) . . . . ?
C2 C1 C11 C14 114.0(4) . . . . ?
C5 C1 C11 C14 -59.5(5) . . . . ?
Fe1 C1 C11 C14 -151.7(3) . . . . ?
C21 N1 C12 O1 9.0(7) . . . . ?
C13 N1 C12 O1 179.2(5) . . . . ?
C21 N1 C12 N2 -172.7(4) . . . . ?
C13 N1 C12 N2 -2.5(7) . . . . ?
C15 N2 C12 O1 1.7(6) . . . . ?
C11 N2 C12 O1 -174.1(4) . . . . ?
C15 N2 C12 N1 -176.5(4) . . . . ?
C11 N2 C12 N1 7.7(6) . . . . ?
C12 N1 C13 C14 26.9(7) . . . . ?
C21 N1 C13 C14 -162.9(4) . . . . ?
N1 C13 C14 C11 -53.5(6) . . . . ?
N2 C11 C14 C13 57.7(6) . . . . ?
C1 C11 C14 C13 -66.2(5) . . . . ?
C12 N2 C15 C20 -51.0(5) . . . . ?
C11 N2 C15 C20 125.0(4) . . . . ?
C12 N2 C15 C16 129.8(4) . . . . ?
C11 N2 C15 C16 -54.2(5) . . . . ?
C20 C15 C16 C17 -0.6(7) . . . . ?
N2 C15 C16 C17 178.7(4) . . . . ?
C15 C16 C17 C18 1.4(8) . . . . ?
C16 C17 C18 C19 -0.5(9) . . . . ?
C17 C18 C19 C20 -1.3(8) . . . . ?
C18 C19 C20 C15 2.1(7) . . . . ?
C16 C15 C20 C19 -1.2(6) . . . . ?
N2 C15 C20 C19 179.5(4) . . . . ?
C12 N1 C21 C26 94.1(6) . . . . ?
C13 N1 C21 C26 -76.8(6) . . . . ?
C12 N1 C21 C22 -87.0(5) . . . . ?
C13 N1 C21 C22 102.1(6) . . . . ?
C26 C21 C22 C23 1.3(7) . . . . ?
N1 C21 C22 C23 -177.6(4) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C22 C23 C24 C25 1.1(10) . . . . ?
C23 C24 C25 C27 -179.4(7) . . . . ?
C23 C24 C25 C26 -1.4(10) . . . . ?
C22 C21 C26 C25 -1.6(8) . . . . ?
N1 C21 C26 C25 177.3(4) . . . . ?
C24 C25 C26 C21 1.7(9) . . . . ?
C27 C25 C26 C21 179.7(7) . . . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_structure12e
_database_code_depnum_ccdc_archive 'CCDC 1043325'
_audit_update_record             
;
2015-01-13 deposited with the CCDC.
2015-03-02 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
4-Ferrocenyl-3-phenyl-1-(2,4,6-trimethylphenyl)
tetrahydropyrimidin-2(1H)-one
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H30 Fe N2 O'
_chemical_formula_sum            'C29 H30 Fe N2 O'
_chemical_formula_weight         478.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9564(4)
_cell_length_b                   11.9843(5)
_cell_length_c                   22.8058(10)
_cell_angle_alpha                79.735(4)
_cell_angle_beta                 88.568(4)
_cell_angle_gamma                89.935(4)
_cell_volume                     2407.94(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.650
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  
;
'Oxford Xcalibur, Sapphire3, Gemini'
;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.3280
_diffrn_reflns_number            30636
_diffrn_reflns_av_unetI/netI     0.1172
_diffrn_reflns_v_R_equivalents   0.0441
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.908
_diffrn_reflns_theta_max         25.240
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8712
_reflns_number_gt                5394
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2014)'
_computing_molecular_graphics    
;ORTEP3 (Farrugia, 1997,
 Mercury CSD 2.4.5 (Build RC3), CCDC, Cambridge (2011)
;
_computing_publication_material  
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1563P)²+4.1533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8712
_refine_ls_number_parameters     601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.1094
_refine_ls_wR_factor_ref         0.3192
_refine_ls_wR_factor_gt          0.3031
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.23131(13) 0.67786(9) 0.15044(5) 0.0495(4) Uani 1 1 d . . . . .
O1 O -0.2093(7) 0.3338(5) 0.2575(2) 0.0679(17) Uani 1 1 d . . . . .
N1 N -0.1043(8) 0.4181(5) 0.3276(3) 0.0517(16) Uani 1 1 d . . . . .
N2 N -0.1196(7) 0.5142(5) 0.2285(3) 0.0451(14) Uani 1 1 d . . . . .
C1 C 0.1185(9) 0.6157(6) 0.2287(3) 0.0448(17) Uani 1 1 d . . . . .
C2 C 0.2240(10) 0.7011(7) 0.2362(3) 0.055(2) Uani 1 1 d . . . . .
H2 H 0.2000 0.7683 0.2493 0.066 Uiso 1 1 calc R U . . .
C3 C 0.3659(10) 0.6701(8) 0.2213(4) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.4521 0.7129 0.2220 0.079 Uiso 1 1 calc R U . . .
C4 C 0.3586(10) 0.5621(8) 0.2048(4) 0.066(2) Uani 1 1 d . . . . .
H4 H 0.4385 0.5205 0.1934 0.079 Uiso 1 1 calc R U . . .
C5 C 0.2065(9) 0.5295(6) 0.2090(3) 0.0528(19) Uani 1 1 d . . . . .
H5 H 0.1694 0.4620 0.2002 0.063 Uiso 1 1 calc R U . . .
C6 C 0.0777(11) 0.7562(11) 0.0923(4) 0.082(3) Uani 1 1 d . . . . .
H6 H -0.0225 0.7669 0.1015 0.099 Uiso 1 1 calc R U . . .
C7 C 0.2007(15) 0.8293(9) 0.0973(4) 0.086(3) Uani 1 1 d . . . . .
H7 H 0.1945 0.8980 0.1108 0.103 Uiso 1 1 calc R U . . .
C8 C 0.3292(11) 0.7823(9) 0.0791(4) 0.070(3) Uani 1 1 d . . . . .
H8 H 0.4243 0.8140 0.0776 0.084 Uiso 1 1 calc R U . . .
C9 C 0.2934(11) 0.6797(9) 0.0633(4) 0.071(3) Uani 1 1 d . . . . .
H9 H 0.3601 0.6294 0.0502 0.085 Uiso 1 1 calc R U . . .
C10 C 0.1415(13) 0.6655(10) 0.0707(4) 0.084(3) Uani 1 1 d . . . . .
H10 H 0.0887 0.6037 0.0623 0.101 Uiso 1 1 calc R U . . .
C11 C -0.0436(9) 0.6154(6) 0.2426(3) 0.0461(17) Uani 1 1 d . . . . .
H11 H -0.0864 0.6822 0.2176 0.055 Uiso 1 1 calc R U . . .
C12 C -0.1494(9) 0.4171(6) 0.2701(3) 0.0477(17) Uani 1 1 d . . . . .
C13 C -0.0327(10) 0.5151(7) 0.3466(3) 0.055(2) Uani 1 1 d . . . . .
H13A H 0.0750 0.5073 0.3442 0.066 Uiso 1 1 calc R U . . .
H13B H -0.0613 0.5172 0.3877 0.066 Uiso 1 1 calc R U . . .
C14 C -0.0794(11) 0.6233(6) 0.3073(3) 0.057(2) Uani 1 1 d . . . . .
H14A H -0.0266 0.6871 0.3180 0.069 Uiso 1 1 calc R U . . .
H14B H -0.1857 0.6350 0.3126 0.069 Uiso 1 1 calc R U . . .
C15 C -0.1697(8) 0.5161(6) 0.1697(3) 0.0421(16) Uani 1 1 d . . . . .
C16 C -0.1310(8) 0.4338(6) 0.1377(3) 0.0478(17) Uani 1 1 d . . . . .
H16 H -0.0700 0.3745 0.1545 0.057 Uiso 1 1 calc R U . . .
C17 C -0.1814(10) 0.4376(7) 0.0805(4) 0.063(2) Uani 1 1 d . . . . .
H17 H -0.1570 0.3792 0.0600 0.075 Uiso 1 1 calc R U . . .
C18 C -0.2665(11) 0.5258(8) 0.0537(4) 0.069(2) Uani 1 1 d . . . . .
H18 H -0.2982 0.5288 0.0150 0.082 Uiso 1 1 calc R U . . .
C19 C -0.3043(11) 0.6095(8) 0.0847(5) 0.081(3) Uani 1 1 d . . . . .
H19 H -0.3591 0.6713 0.0663 0.097 Uiso 1 1 calc R U . . .
C20 C -0.2624(8) 0.6039(7) 0.1430(4) 0.057(2) Uani 1 1 d . . . . .
H20 H -0.2958 0.6584 0.1646 0.069 Uiso 1 1 calc R U . . .
C21 C -0.1518(10) 0.3252(6) 0.3739(3) 0.0515(19) Uani 1 1 d . . . . .
C22 C -0.0478(9) 0.2436(7) 0.3973(4) 0.055(2) Uani 1 1 d . . . . .
C23 C -0.0955(11) 0.1578(7) 0.4433(4) 0.065(2) Uani 1 1 d . . . . .
H23 H -0.0275 0.1030 0.4598 0.078 Uiso 1 1 calc R U . . .
C24 C -0.2411(11) 0.1516(8) 0.4653(4) 0.064(2) Uani 1 1 d . . . . .
C25 C -0.3413(11) 0.2334(8) 0.4413(4) 0.066(2) Uani 1 1 d . . . . .
H25 H -0.4391 0.2302 0.4562 0.079 Uiso 1 1 calc R U . . .
C26 C -0.2985(10) 0.3222(7) 0.3942(4) 0.058(2) Uani 1 1 d . . . . .
C27 C 0.1077(11) 0.2460(9) 0.3737(5) 0.080(3) Uani 1 1 d . . . . .
H27A H 0.1749 0.2290 0.4062 0.121 Uiso 1 1 calc R U . . .
H27B H 0.1301 0.3200 0.3512 0.121 Uiso 1 1 calc R U . . .
H27C H 0.1192 0.1905 0.3483 0.121 Uiso 1 1 calc R U . . .
C28 C -0.2908(15) 0.0570(10) 0.5138(4) 0.102(4) Uani 1 1 d . . . . .
H28A H -0.2322 0.0577 0.5484 0.153 Uiso 1 1 calc R U . . .
H28B H -0.2778 -0.0141 0.5005 0.153 Uiso 1 1 calc R U . . .
H28C H -0.3943 0.0668 0.5237 0.153 Uiso 1 1 calc R U . . .
C29 C -0.4113(12) 0.4062(9) 0.3682(5) 0.081(3) Uani 1 1 d . . . . .
H29A H -0.3770 0.4812 0.3702 0.121 Uiso 1 1 calc R U . . .
H29B H -0.5041 0.3917 0.3902 0.121 Uiso 1 1 calc R U . . .
H29C H -0.4257 0.4000 0.3273 0.121 Uiso 1 1 calc R U . . .
Fe2 Fe 0.30648(13) 0.17652(9) 0.15108(5) 0.0494(4) Uani 1 1 d . . . . .
O1B O 0.7374(8) -0.1656(5) 0.2568(2) 0.0714(18) Uani 1 1 d . . . . .
N1B N 0.6247(8) -0.0817(5) 0.3271(3) 0.0521(16) Uani 1 1 d . . . . .
N2B N 0.6505(7) 0.0142(5) 0.2288(2) 0.0465(15) Uani 1 1 d . . . . .
C1B C 0.4111(9) 0.1173(6) 0.2290(3) 0.0472(17) Uani 1 1 d . . . . .
C2B C 0.3275(9) 0.0262(7) 0.2111(4) 0.055(2) Uani 1 1 d . . . . .
H2B H 0.3652 -0.0423 0.2037 0.066 Uiso 1 1 calc R U . . .
C3B C 0.1764(10) 0.0623(8) 0.2073(4) 0.064(2) Uani 1 1 d . . . . .
H3B H 0.0977 0.0213 0.1957 0.077 Uiso 1 1 calc R U . . .
C4B C 0.1642(10) 0.1690(8) 0.2237(4) 0.065(2) Uani 1 1 d . . . . .
H4B H 0.0769 0.2104 0.2256 0.078 Uiso 1 1 calc R U . . .
C5B C 0.3083(10) 0.2020(7) 0.2366(3) 0.061(2) Uani 1 1 d . . . . .
H5B H 0.3320 0.2700 0.2485 0.073 Uiso 1 1 calc R U . . .
C6B C 0.4590(12) 0.2530(12) 0.0921(4) 0.089(4) Uani 1 1 d . . . . .
H6B H 0.5585 0.2625 0.1008 0.106 Uiso 1 1 calc R U . . .
C7B C 0.3983(13) 0.1594(10) 0.0717(4) 0.085(3) Uani 1 1 d . . . . .
H7B H 0.4513 0.0965 0.0641 0.102 Uiso 1 1 calc R U . . .
C8B C 0.2497(12) 0.1762(8) 0.0649(4) 0.070(3) Uani 1 1 d . . . . .
H8B H 0.1829 0.1270 0.0519 0.084 Uiso 1 1 calc R U . . .
C9B C 0.2148(12) 0.2804(9) 0.0810(4) 0.074(3) Uani 1 1 d . . . . .
H9B H 0.1200 0.3122 0.0810 0.089 Uiso 1 1 calc R U . . .
C10B C 0.3445(13) 0.3285(9) 0.0970(4) 0.077(3) Uani 1 1 d . . . . .
H10B H 0.3530 0.3986 0.1088 0.092 Uiso 1 1 calc R U . . .
C11B C 0.5780(8) 0.1160(6) 0.2428(3) 0.0438(16) Uani 1 1 d . . . . .
H11B H 0.6255 0.1827 0.2183 0.053 Uiso 1 1 calc R U . . .
C12B C 0.6744(10) -0.0825(6) 0.2706(3) 0.0528(19) Uani 1 1 d . . . . .
C13B C 0.5487(10) 0.0149(7) 0.3469(3) 0.057(2) Uani 1 1 d . . . . .
H13C H 0.5728 0.0169 0.3880 0.068 Uiso 1 1 calc R U . . .
H13D H 0.4413 0.0065 0.3448 0.068 Uiso 1 1 calc R U . . .
C14B C 0.5986(10) 0.1225(6) 0.3078(3) 0.057(2) Uani 1 1 d . . . . .
H14C H 0.7030 0.1360 0.3144 0.068 Uiso 1 1 calc R U . . .
H14D H 0.5412 0.1854 0.3179 0.068 Uiso 1 1 calc R U . . .
C15B C 0.7085(8) 0.0176(6) 0.1689(3) 0.0423(16) Uani 1 1 d . . . . .
C16B C 0.6697(9) -0.0661(6) 0.1367(3) 0.0510(18) Uani 1 1 d . . . . .
H16B H 0.6079 -0.1258 0.1542 0.061 Uiso 1 1 calc R U . . .
C17B C 0.7222(9) -0.0610(7) 0.0793(3) 0.055(2) Uani 1 1 d . . . . .
H17B H 0.6966 -0.1179 0.0585 0.067 Uiso 1 1 calc R U . . .
C18B C 0.8113(9) 0.0262(8) 0.0524(4) 0.060(2) Uani 1 1 d . . . . .
H18B H 0.8458 0.0295 0.0133 0.072 Uiso 1 1 calc R U . . .
C19B C 0.8497(10) 0.1097(8) 0.0841(5) 0.075(3) Uani 1 1 d . . . . .
H19B H 0.9110 0.1694 0.0663 0.091 Uiso 1 1 calc R U . . .
C20B C 0.7979(8) 0.1051(7) 0.1416(4) 0.056(2) Uani 1 1 d . . . . .
H20B H 0.8239 0.1621 0.1623 0.067 Uiso 1 1 calc R U . . .
C21B C 0.6671(10) -0.1733(6) 0.3730(3) 0.053(2) Uani 1 1 d . . . . .
C22B C 0.5602(10) -0.2549(7) 0.3972(3) 0.058(2) Uani 1 1 d . . . . .
C23B C 0.6013(11) -0.3401(8) 0.4426(4) 0.066(2) Uani 1 1 d . . . . .
H23B H 0.5308 -0.3948 0.4586 0.079 Uiso 1 1 calc R U . . .
C24B C 0.7428(13) -0.3476(8) 0.4654(4) 0.071(3) Uani 1 1 d . . . . .
C25B C 0.8470(11) -0.2672(9) 0.4410(4) 0.068(2) Uani 1 1 d . . . . .
H25B H 0.9432 -0.2720 0.4556 0.082 Uiso 1 1 calc R U . . .
C26B C 0.8117(10) -0.1783(7) 0.3947(3) 0.058(2) Uani 1 1 d . . . . .
C27B C 0.4068(11) -0.2560(9) 0.3738(5) 0.084(3) Uani 1 1 d . . . . .
H27D H 0.3846 -0.3301 0.3659 0.126 Uiso 1 1 calc R U . . .
H27E H 0.4007 -0.2014 0.3376 0.126 Uiso 1 1 calc R U . . .
H27F H 0.3362 -0.2370 0.4028 0.126 Uiso 1 1 calc R U . . .
C28B C 0.7878(14) -0.4482(10) 0.5134(4) 0.097(4) Uani 1 1 d . . . . .
H28D H 0.7042 -0.4707 0.5400 0.146 Uiso 1 1 calc R U . . .
H28E H 0.8693 -0.4261 0.5354 0.146 Uiso 1 1 calc R U . . .
H28F H 0.8180 -0.5106 0.4947 0.146 Uiso 1 1 calc R U . . .
C29B C 0.9276(11) -0.0931(9) 0.3694(5) 0.079(3) Uani 1 1 d . . . . .
H29D H 1.0118 -0.1003 0.3950 0.118 Uiso 1 1 calc R U . . .
H29E H 0.8867 -0.0182 0.3662 0.118 Uiso 1 1 calc R U . . .
H29F H 0.9590 -0.1058 0.3305 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C7 2.018(9) . ?
Fe1 C2 2.024(8) . ?
Fe1 C3 2.029(8) . ?
Fe1 C5 2.034(7) . ?
Fe1 C10 2.037(8) . ?
Fe1 C6 2.044(9) . ?
Fe1 C9 2.046(9) . ?
Fe1 C8 2.046(9) . ?
Fe1 C1 2.049(7) . ?
Fe1 C4 2.054(9) . ?
O1 C12 1.215(9) . ?
N1 C12 1.385(9) . ?
N1 C21 1.447(9) . ?
N1 C13 1.464(10) . ?
N2 C12 1.386(9) . ?
N2 C15 1.420(9) . ?
N2 C11 1.480(9) . ?
C1 C5 1.427(10) . ?
C1 C2 1.430(10) . ?
C1 C11 1.478(11) . ?
C2 C3 1.375(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.412(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.415(12) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.389(15) . ?
C6 C7 1.428(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.369(15) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(14) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C14 1.522(10) . ?
C11 H11 0.9800 . ?
C13 C14 1.505(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.368(10) . ?
C15 C20 1.401(10) . ?
C16 C17 1.384(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.364(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(13) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.381(12) . ?
C21 C22 1.396(12) . ?
C22 C23 1.391(11) . ?
C22 C27 1.479(12) . ?
C23 C24 1.384(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(13) . ?
C24 C28 1.495(12) . ?
C25 C26 1.416(12) . ?
C25 H25 0.9300 . ?
C26 C29 1.483(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
Fe2 C6B 1.996(9) . ?
Fe2 C7B 2.013(10) . ?
Fe2 C5B 2.028(8) . ?
Fe2 C9B 2.033(8) . ?
Fe2 C10B 2.034(10) . ?
Fe2 C8B 2.043(8) . ?
Fe2 C1B 2.043(7) . ?
Fe2 C3B 2.044(8) . ?
Fe2 C4B 2.053(8) . ?
Fe2 C2B 2.071(8) . ?
O1B C12B 1.228(9) . ?
N1B C12B 1.355(10) . ?
N1B C21B 1.434(9) . ?
N1B C13B 1.476(10) . ?
N2B C12B 1.383(9) . ?
N2B C15B 1.444(9) . ?
N2B C11B 1.464(9) . ?
C1B C5B 1.401(11) . ?
C1B C2B 1.447(11) . ?
C1B C11B 1.535(10) . ?
C2B C3B 1.421(12) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.398(13) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.404(13) . ?
C4B H4B 0.9300 . ?
C5B H5B 0.9300 . ?
C6B C10B 1.383(16) . ?
C6B C7B 1.403(16) . ?
C6B H6B 0.9300 . ?
C7B C8B 1.355(14) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.396(14) . ?
C8B H8B 0.9300 . ?
C9B C10B 1.383(14) . ?
C9B H9B 0.9300 . ?
C10B H10B 0.9300 . ?
C11B C14B 1.512(10) . ?
C11B H11B 0.9800 . ?
C13B C14B 1.493(11) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B C20B 1.369(10) . ?
C15B C16B 1.394(10) . ?
C16B C17B 1.369(10) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.362(11) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.384(13) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.372(12) . ?
C19B H19B 0.9300 . ?
C20B H20B 0.9300 . ?
C21B C26B 1.396(12) . ?
C21B C22B 1.400(12) . ?
C22B C23B 1.376(12) . ?
C22B C27B 1.487(12) . ?
C23B C24B 1.379(13) . ?
C23B H23B 0.9300 . ?
C24B C25B 1.376(14) . ?
C24B C28B 1.537(13) . ?
C25B C26B 1.401(12) . ?
C25B H25B 0.9300 . ?
C26B C29B 1.489(13) . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?

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
C7 Fe1 C2 108.3(4) . . ?
C7 Fe1 C3 118.6(4) . . ?
C2 Fe1 C3 39.7(3) . . ?
C7 Fe1 C5 165.5(5) . . ?
C2 Fe1 C5 67.7(3) . . ?
C3 Fe1 C5 67.9(3) . . ?
C7 Fe1 C10 66.6(4) . . ?
C2 Fe1 C10 154.7(4) . . ?
C3 Fe1 C10 165.2(5) . . ?
C5 Fe1 C10 110.7(4) . . ?
C7 Fe1 C6 41.2(4) . . ?
C2 Fe1 C6 119.6(4) . . ?
C3 Fe1 C6 152.9(5) . . ?
C5 Fe1 C6 127.4(4) . . ?
C10 Fe1 C6 39.8(4) . . ?
C7 Fe1 C9 66.5(4) . . ?
C2 Fe1 C9 163.8(4) . . ?
C3 Fe1 C9 127.7(4) . . ?
C5 Fe1 C9 121.2(4) . . ?
C10 Fe1 C9 39.3(4) . . ?
C6 Fe1 C9 67.5(4) . . ?
C7 Fe1 C8 39.3(4) . . ?
C2 Fe1 C8 126.9(3) . . ?
C3 Fe1 C8 108.4(4) . . ?
C5 Fe1 C8 154.1(4) . . ?
C10 Fe1 C8 66.0(4) . . ?
C6 Fe1 C8 67.8(4) . . ?
C9 Fe1 C8 39.5(4) . . ?
C7 Fe1 C1 126.9(4) . . ?
C2 Fe1 C1 41.1(3) . . ?
C3 Fe1 C1 68.8(3) . . ?
C5 Fe1 C1 40.9(3) . . ?
C10 Fe1 C1 120.5(4) . . ?
C6 Fe1 C1 107.1(3) . . ?
C9 Fe1 C1 154.3(4) . . ?
C8 Fe1 C1 164.0(4) . . ?
C7 Fe1 C4 152.4(5) . . ?
C2 Fe1 C4 67.4(4) . . ?
C3 Fe1 C4 40.5(4) . . ?
C5 Fe1 C4 40.5(3) . . ?
C10 Fe1 C4 128.9(5) . . ?
C6 Fe1 C4 165.2(5) . . ?
C9 Fe1 C4 109.5(4) . . ?
C8 Fe1 C4 119.9(4) . . ?
C1 Fe1 C4 69.0(3) . . ?
C12 N1 C21 117.9(6) . . ?
C12 N1 C13 124.2(6) . . ?
C21 N1 C13 117.1(6) . . ?
C12 N2 C15 117.1(6) . . ?
C12 N2 C11 123.7(6) . . ?
C15 N2 C11 119.2(6) . . ?
C5 C1 C2 104.5(7) . . ?
C5 C1 C11 128.6(7) . . ?
C2 C1 C11 126.7(7) . . ?
C5 C1 Fe1 69.0(4) . . ?
C2 C1 Fe1 68.5(4) . . ?
C11 C1 Fe1 129.3(5) . . ?
C3 C2 C1 110.4(7) . . ?
C3 C2 Fe1 70.4(5) . . ?
C1 C2 Fe1 70.4(4) . . ?
C3 C2 H2 124.8 . . ?
C1 C2 H2 124.8 . . ?
Fe1 C2 H2 126.0 . . ?
C2 C3 C4 108.5(8) . . ?
C2 C3 Fe1 69.9(5) . . ?
C4 C3 Fe1 70.7(5) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 125.2 . . ?
C3 C4 C5 106.9(8) . . ?
C3 C4 Fe1 68.8(5) . . ?
C5 C4 Fe1 69.0(5) . . ?
C3 C4 H4 126.6 . . ?
C5 C4 H4 126.6 . . ?
Fe1 C4 H4 127.1 . . ?
C4 C5 C1 109.7(7) . . ?
C4 C5 Fe1 70.5(5) . . ?
C1 C5 Fe1 70.1(4) . . ?
C4 C5 H5 125.2 . . ?
C1 C5 H5 125.2 . . ?
Fe1 C5 H5 125.8 . . ?
C10 C6 C7 104.3(9) . . ?
C10 C6 Fe1 69.8(5) . . ?
C7 C6 Fe1 68.4(5) . . ?
C10 C6 H6 127.8 . . ?
C7 C6 H6 127.8 . . ?
Fe1 C6 H6 125.5 . . ?
C8 C7 C6 109.2(10) . . ?
C8 C7 Fe1 71.5(6) . . ?
C6 C7 Fe1 70.4(5) . . ?
C8 C7 H7 125.4 . . ?
C6 C7 H7 125.4 . . ?
Fe1 C7 H7 124.3 . . ?
C7 C8 C9 108.2(9) . . ?
C7 C8 Fe1 69.2(5) . . ?
C9 C8 Fe1 70.2(5) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126.3 . . ?
C10 C9 C8 107.6(9) . . ?
C10 C9 Fe1 70.0(5) . . ?
C8 C9 Fe1 70.3(5) . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
Fe1 C9 H9 125.1 . . ?
C9 C10 C6 110.6(9) . . ?
C9 C10 Fe1 70.7(5) . . ?
C6 C10 Fe1 70.4(5) . . ?
C9 C10 H10 124.7 . . ?
C6 C10 H10 124.7 . . ?
Fe1 C10 H10 125.9 . . ?
C1 C11 N2 112.3(6) . . ?
C1 C11 C14 113.1(7) . . ?
N2 C11 C14 108.6(6) . . ?
C1 C11 H11 107.5 . . ?
N2 C11 H11 107.5 . . ?
C14 C11 H11 107.5 . . ?
O1 C12 N1 120.7(7) . . ?
O1 C12 N2 122.9(7) . . ?
N1 C12 N2 116.4(6) . . ?
N1 C13 C14 109.8(7) . . ?
N1 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 C11 109.1(6) . . ?
C13 C14 H14A 109.9 . . ?
C11 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
C11 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C20 118.0(7) . . ?
C16 C15 N2 122.1(6) . . ?
C20 C15 N2 120.0(7) . . ?
C15 C16 C17 121.0(7) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 120.8(9) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 119.0(8) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 121.0(8) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 120.1(8) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C26 C21 C22 122.4(7) . . ?
C26 C21 N1 118.4(8) . . ?
C22 C21 N1 119.2(7) . . ?
C23 C22 C21 117.8(8) . . ?
C23 C22 C27 120.6(9) . . ?
C21 C22 C27 121.6(8) . . ?
C24 C23 C22 121.9(9) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C25 C24 C23 119.0(8) . . ?
C25 C24 C28 120.1(10) . . ?
C23 C24 C28 121.0(10) . . ?
C24 C25 C26 121.3(9) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C21 C26 C25 117.7(9) . . ?
C21 C26 C29 122.8(8) . . ?
C25 C26 C29 119.6(8) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C6B Fe2 C7B 41.0(5) . . ?
C6B Fe2 C5B 119.8(5) . . ?
C7B Fe2 C5B 155.3(5) . . ?
C6B Fe2 C9B 67.1(4) . . ?
C7B Fe2 C9B 66.6(4) . . ?
C5B Fe2 C9B 126.4(4) . . ?
C6B Fe2 C10B 40.1(5) . . ?
C7B Fe2 C10B 67.7(4) . . ?
C5B Fe2 C10B 107.8(4) . . ?
C9B Fe2 C10B 39.8(4) . . ?
C6B Fe2 C8B 67.3(4) . . ?
C7B Fe2 C8B 39.0(4) . . ?
C5B Fe2 C8B 163.7(4) . . ?
C9B Fe2 C8B 40.1(4) . . ?
C10B Fe2 C8B 67.3(4) . . ?
C6B Fe2 C1B 108.2(4) . . ?
C7B Fe2 C1B 121.4(4) . . ?
C5B Fe2 C1B 40.2(3) . . ?
C9B Fe2 C1B 162.9(4) . . ?
C10B Fe2 C1B 126.1(4) . . ?
C8B Fe2 C1B 155.2(4) . . ?
C6B Fe2 C3B 165.6(5) . . ?
C7B Fe2 C3B 127.8(5) . . ?
C5B Fe2 C3B 67.3(4) . . ?
C9B Fe2 C3B 120.4(4) . . ?
C10B Fe2 C3B 153.2(4) . . ?
C8B Fe2 C3B 109.6(4) . . ?
C1B Fe2 C3B 68.4(3) . . ?
C6B Fe2 C4B 153.3(5) . . ?
C7B Fe2 C4B 163.7(5) . . ?
C5B Fe2 C4B 40.2(4) . . ?
C9B Fe2 C4B 108.2(4) . . ?
C10B Fe2 C4B 119.1(4) . . ?
C8B Fe2 C4B 127.2(4) . . ?
C1B Fe2 C4B 68.2(3) . . ?
C3B Fe2 C4B 39.9(4) . . ?
C6B Fe2 C2B 127.9(4) . . ?
C7B Fe2 C2B 109.7(4) . . ?
C5B Fe2 C2B 67.8(3) . . ?
C9B Fe2 C2B 154.6(4) . . ?
C10B Fe2 C2B 164.6(4) . . ?
C8B Fe2 C2B 120.9(4) . . ?
C1B Fe2 C2B 41.2(3) . . ?
C3B Fe2 C2B 40.4(3) . . ?
C4B Fe2 C2B 67.8(3) . . ?
C12B N1B C21B 118.2(6) . . ?
C12B N1B C13B 124.7(6) . . ?
C21B N1B C13B 116.4(6) . . ?
C12B N2B C15B 118.3(6) . . ?
C12B N2B C11B 123.6(6) . . ?
C15B N2B C11B 118.0(5) . . ?
C5B C1B C2B 106.9(7) . . ?
C5B C1B C11B 126.5(7) . . ?
C2B C1B C11B 126.3(6) . . ?
C5B C1B Fe2 69.3(5) . . ?
C2B C1B Fe2 70.4(4) . . ?
C11B C1B Fe2 129.6(5) . . ?
C3B C2B C1B 106.4(7) . . ?
C3B C2B Fe2 68.8(5) . . ?
C1B C2B Fe2 68.4(4) . . ?
C3B C2B H2B 126.8 . . ?
C1B C2B H2B 126.8 . . ?
Fe2 C2B H2B 127.6 . . ?
C4B C3B C2B 109.4(8) . . ?
C4B C3B Fe2 70.4(5) . . ?
C2B C3B Fe2 70.8(5) . . ?
C4B C3B H3B 125.3 . . ?
C2B C3B H3B 125.3 . . ?
Fe2 C3B H3B 125.1 . . ?
C3B C4B C5B 107.3(8) . . ?
C3B C4B Fe2 69.7(5) . . ?
C5B C4B Fe2 69.0(5) . . ?
C3B C4B H4B 126.4 . . ?
C5B C4B H4B 126.4 . . ?
Fe2 C4B H4B 126.5 . . ?
C1B C5B C4B 109.9(8) . . ?
C1B C5B Fe2 70.4(4) . . ?
C4B C5B Fe2 70.8(5) . . ?
C1B C5B H5B 125.0 . . ?
C4B C5B H5B 125.0 . . ?
Fe2 C5B H5B 125.3 . . ?
C10B C6B C7B 107.9(9) . . ?
C10B C6B Fe2 71.4(6) . . ?
C7B C6B Fe2 70.2(6) . . ?
C10B C6B H6B 126.0 . . ?
C7B C6B H6B 126.0 . . ?
Fe2 C6B H6B 124.0 . . ?
C8B C7B C6B 108.5(9) . . ?
C8B C7B Fe2 71.7(5) . . ?
C6B C7B Fe2 68.9(6) . . ?
C8B C7B H7B 125.7 . . ?
C6B C7B H7B 125.7 . . ?
Fe2 C7B H7B 125.3 . . ?
C7B C8B C9B 107.7(10) . . ?
C7B C8B Fe2 69.3(6) . . ?
C9B C8B Fe2 69.6(5) . . ?
C7B C8B H8B 126.1 . . ?
C9B C8B H8B 126.1 . . ?
Fe2 C8B H8B 126.5 . . ?
C10B C9B C8B 108.7(9) . . ?
C10B C9B Fe2 70.1(5) . . ?
C8B C9B Fe2 70.3(5) . . ?
C10B C9B H9B 125.6 . . ?
C8B C9B H9B 125.6 . . ?
Fe2 C9B H9B 125.5 . . ?
C9B C10B C6B 107.1(10) . . ?
C9B C10B Fe2 70.1(6) . . ?
C6B C10B Fe2 68.5(6) . . ?
C9B C10B H10B 126.4 . . ?
C6B C10B H10B 126.4 . . ?
Fe2 C10B H10B 126.6 . . ?
N2B C11B C14B 109.9(6) . . ?
N2B C11B C1B 111.2(6) . . ?
C14B C11B C1B 110.1(6) . . ?
N2B C11B H11B 108.5 . . ?
C14B C11B H11B 108.5 . . ?
C1B C11B H11B 108.5 . . ?
O1B C12B N1B 121.6(7) . . ?
O1B C12B N2B 121.3(7) . . ?
N1B C12B N2B 117.1(7) . . ?
N1B C13B C14B 109.1(7) . . ?
N1B C13B H13C 109.9 . . ?
C14B C13B H13C 109.9 . . ?
N1B C13B H13D 109.9 . . ?
C14B C13B H13D 109.9 . . ?
H13C C13B H13D 108.3 . . ?
C13B C14B C11B 110.8(6) . . ?
C13B C14B H14C 109.5 . . ?
C11B C14B H14C 109.5 . . ?
C13B C14B H14D 109.5 . . ?
C11B C14B H14D 109.5 . . ?
H14C C14B H14D 108.1 . . ?
C20B C15B C16B 118.5(7) . . ?
C20B C15B N2B 120.8(7) . . ?
C16B C15B N2B 120.6(6) . . ?
C17B C16B C15B 120.3(7) . . ?
C17B C16B H16B 119.9 . . ?
C15B C16B H16B 119.9 . . ?
C18B C17B C16B 121.1(8) . . ?
C18B C17B H17B 119.5 . . ?
C16B C17B H17B 119.5 . . ?
C17B C18B C19B 118.9(8) . . ?
C17B C18B H18B 120.6 . . ?
C19B C18B H18B 120.6 . . ?
C20B C19B C18B 120.5(8) . . ?
C20B C19B H19B 119.8 . . ?
C18B C19B H19B 119.8 . . ?
C15B C20B C19B 120.8(8) . . ?
C15B C20B H20B 119.6 . . ?
C19B C20B H20B 119.6 . . ?
C26B C21B C22B 120.6(8) . . ?
C26B C21B N1B 120.2(8) . . ?
C22B C21B N1B 119.2(8) . . ?
C23B C22B C21B 118.5(8) . . ?
C23B C22B C27B 118.9(9) . . ?
C21B C22B C27B 122.5(8) . . ?
C22B C23B C24B 122.6(9) . . ?
C22B C23B H23B 118.7 . . ?
C24B C23B H23B 118.7 . . ?
C25B C24B C23B 118.4(8) . . ?
C25B C24B C28B 120.3(10) . . ?
C23B C24B C28B 121.1(10) . . ?
C24B C25B C26B 121.7(9) . . ?
C24B C25B H25B 119.2 . . ?
C26B C25B H25B 119.2 . . ?
C21B C26B C25B 118.3(9) . . ?
C21B C26B C29B 121.5(8) . . ?
C25B C26B C29B 120.1(9) . . ?
C22B C27B H27D 109.5 . . ?
C22B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C22B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C24B C28B H28D 109.5 . . ?
C24B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C24B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C26B C29B H29D 109.5 . . ?
C26B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C26B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.8(9) . . . . ?
C11 C1 C2 C3 177.1(7) . . . . ?
Fe1 C1 C2 C3 -59.1(6) . . . . ?
C5 C1 C2 Fe1 60.0(5) . . . . ?
C11 C1 C2 Fe1 -123.8(7) . . . . ?
C1 C2 C3 C4 -1.3(10) . . . . ?
Fe1 C2 C3 C4 -60.4(6) . . . . ?
C1 C2 C3 Fe1 59.2(5) . . . . ?
C2 C3 C4 C5 1.2(10) . . . . ?
Fe1 C3 C4 C5 -58.7(6) . . . . ?
C2 C3 C4 Fe1 60.0(6) . . . . ?
C3 C4 C5 C1 -0.7(9) . . . . ?
Fe1 C4 C5 C1 -59.4(5) . . . . ?
C3 C4 C5 Fe1 58.6(6) . . . . ?
C2 C1 C5 C4 0.0(8) . . . . ?
C11 C1 C5 C4 -176.2(7) . . . . ?
Fe1 C1 C5 C4 59.6(6) . . . . ?
C2 C1 C5 Fe1 -59.6(5) . . . . ?
C11 C1 C5 Fe1 124.2(8) . . . . ?
C10 C6 C7 C8 0.1(10) . . . . ?
Fe1 C6 C7 C8 61.2(7) . . . . ?
C10 C6 C7 Fe1 -61.1(6) . . . . ?
C6 C7 C8 C9 -1.0(11) . . . . ?
Fe1 C7 C8 C9 59.6(7) . . . . ?
C6 C7 C8 Fe1 -60.6(6) . . . . ?
C7 C8 C9 C10 1.4(11) . . . . ?
Fe1 C8 C9 C10 60.4(7) . . . . ?
C7 C8 C9 Fe1 -58.9(7) . . . . ?
C8 C9 C10 C6 -1.4(11) . . . . ?
Fe1 C9 C10 C6 59.2(7) . . . . ?
C8 C9 C10 Fe1 -60.6(7) . . . . ?
C7 C6 C10 C9 0.8(11) . . . . ?
Fe1 C6 C10 C9 -59.4(7) . . . . ?
C7 C6 C10 Fe1 60.1(6) . . . . ?
C5 C1 C11 N2 -5.5(10) . . . . ?
C2 C1 C11 N2 179.2(7) . . . . ?
Fe1 C1 C11 N2 88.0(7) . . . . ?
C5 C1 C11 C14 117.8(8) . . . . ?
C2 C1 C11 C14 -57.5(9) . . . . ?
Fe1 C1 C11 C14 -148.7(6) . . . . ?
C12 N2 C11 C1 95.8(8) . . . . ?
C15 N2 C11 C1 -86.1(8) . . . . ?
C12 N2 C11 C14 -30.0(10) . . . . ?
C15 N2 C11 C14 148.1(7) . . . . ?
C21 N1 C12 O1 -9.8(12) . . . . ?
C13 N1 C12 O1 -179.5(8) . . . . ?
C21 N1 C12 N2 171.5(7) . . . . ?
C13 N1 C12 N2 1.8(11) . . . . ?
C15 N2 C12 O1 3.5(11) . . . . ?
C11 N2 C12 O1 -178.4(7) . . . . ?
C15 N2 C12 N1 -177.9(6) . . . . ?
C11 N2 C12 N1 0.2(11) . . . . ?
C12 N1 C13 C14 26.8(11) . . . . ?
C21 N1 C13 C14 -143.0(7) . . . . ?
N1 C13 C14 C11 -55.5(9) . . . . ?
C1 C11 C14 C13 -68.6(8) . . . . ?
N2 C11 C14 C13 56.8(9) . . . . ?
C12 N2 C15 C16 -55.1(9) . . . . ?
C11 N2 C15 C16 126.7(7) . . . . ?
C12 N2 C15 C20 124.6(8) . . . . ?
C11 N2 C15 C20 -53.6(9) . . . . ?
C20 C15 C16 C17 0.3(11) . . . . ?
N2 C15 C16 C17 180.0(7) . . . . ?
C15 C16 C17 C18 2.5(13) . . . . ?
C16 C17 C18 C19 -1.5(14) . . . . ?
C17 C18 C19 C20 -2.4(15) . . . . ?
C18 C19 C20 C15 5.2(14) . . . . ?
C16 C15 C20 C19 -4.1(12) . . . . ?
N2 C15 C20 C19 176.3(7) . . . . ?
C12 N1 C21 C26 -74.6(9) . . . . ?
C13 N1 C21 C26 95.8(9) . . . . ?
C12 N1 C21 C22 106.9(9) . . . . ?
C13 N1 C21 C22 -82.7(9) . . . . ?
C26 C21 C22 C23 -0.9(12) . . . . ?
N1 C21 C22 C23 177.5(7) . . . . ?
C26 C21 C22 C27 178.0(8) . . . . ?
N1 C21 C22 C27 -3.6(12) . . . . ?
C21 C22 C23 C24 0.6(13) . . . . ?
C27 C22 C23 C24 -178.3(9) . . . . ?
C22 C23 C24 C25 -0.6(13) . . . . ?
C22 C23 C24 C28 178.5(9) . . . . ?
C23 C24 C25 C26 0.8(13) . . . . ?
C28 C24 C25 C26 -178.3(8) . . . . ?
C22 C21 C26 C25 1.2(12) . . . . ?
N1 C21 C26 C25 -177.3(7) . . . . ?
C22 C21 C26 C29 -177.8(8) . . . . ?
N1 C21 C26 C29 3.8(12) . . . . ?
C24 C25 C26 C21 -1.1(12) . . . . ?
C24 C25 C26 C29 177.9(8) . . . . ?
C5B C1B C2B C3B 1.5(9) . . . . ?
C11B C1B C2B C3B 176.1(7) . . . . ?
Fe2 C1B C2B C3B -58.5(6) . . . . ?
C5B C1B C2B Fe2 60.0(5) . . . . ?
C11B C1B C2B Fe2 -125.4(7) . . . . ?
C1B C2B C3B C4B -1.8(9) . . . . ?
Fe2 C2B C3B C4B -60.0(6) . . . . ?
C1B C2B C3B Fe2 58.2(5) . . . . ?
C2B C3B C4B C5B 1.4(10) . . . . ?
Fe2 C3B C4B C5B -58.9(6) . . . . ?
C2B C3B C4B Fe2 60.3(6) . . . . ?
C2B C1B C5B C4B -0.7(9) . . . . ?
C11B C1B C5B C4B -175.3(7) . . . . ?
Fe2 C1B C5B C4B 60.0(6) . . . . ?
C2B C1B C5B Fe2 -60.7(5) . . . . ?
C11B C1B C5B Fe2 124.6(7) . . . . ?
C3B C4B C5B C1B -0.4(10) . . . . ?
Fe2 C4B C5B C1B -59.8(6) . . . . ?
C3B C4B C5B Fe2 59.4(6) . . . . ?
C10B C6B C7B C8B -0.8(11) . . . . ?
Fe2 C6B C7B C8B 61.0(7) . . . . ?
C10B C6B C7B Fe2 -61.8(7) . . . . ?
C6B C7B C8B C9B 0.0(11) . . . . ?
Fe2 C7B C8B C9B 59.2(6) . . . . ?
C6B C7B C8B Fe2 -59.2(7) . . . . ?
C7B C8B C9B C10B 0.9(11) . . . . ?
Fe2 C8B C9B C10B 59.9(7) . . . . ?
C7B C8B C9B Fe2 -59.0(6) . . . . ?
C8B C9B C10B C6B -1.3(11) . . . . ?
Fe2 C9B C10B C6B 58.7(7) . . . . ?
C8B C9B C10B Fe2 -60.0(6) . . . . ?
C7B C6B C10B C9B 1.3(11) . . . . ?
Fe2 C6B C10B C9B -59.7(7) . . . . ?
C7B C6B C10B Fe2 61.0(7) . . . . ?
C12B N2B C11B C14B 25.9(10) . . . . ?
C15B N2B C11B C14B -150.1(6) . . . . ?
C12B N2B C11B C1B -96.2(8) . . . . ?
C15B N2B C11B C1B 87.7(7) . . . . ?
C5B C1B C11B N2B -179.5(7) . . . . ?
C2B C1B C11B N2B 6.9(10) . . . . ?
Fe2 C1B C11B N2B -87.1(7) . . . . ?
C5B C1B C11B C14B 58.5(9) . . . . ?
C2B C1B C11B C14B -115.2(8) . . . . ?
Fe2 C1B C11B C14B 150.9(5) . . . . ?
C21B N1B C12B O1B 9.4(12) . . . . ?
C13B N1B C12B O1B 179.8(8) . . . . ?
C21B N1B C12B N2B -170.8(7) . . . . ?
C13B N1B C12B N2B -0.5(12) . . . . ?
C15B N2B C12B O1B -3.1(12) . . . . ?
C11B N2B C12B O1B -179.1(7) . . . . ?
C15B N2B C12B N1B 177.2(7) . . . . ?
C11B N2B C12B N1B 1.1(11) . . . . ?
C12B N1B C13B C14B -27.3(11) . . . . ?
C21B N1B C13B C14B 143.2(7) . . . . ?
N1B C13B C14B C11B 53.1(9) . . . . ?
N2B C11B C14B C13B -53.0(9) . . . . ?
C1B C11B C14B C13B 69.8(8) . . . . ?
C12B N2B C15B C20B -126.7(8) . . . . ?
C11B N2B C15B C20B 49.5(9) . . . . ?
C12B N2B C15B C16B 55.7(10) . . . . ?
C11B N2B C15B C16B -128.0(7) . . . . ?
C20B C15B C16B C17B 0.9(11) . . . . ?
N2B C15B C16B C17B 178.5(7) . . . . ?
C15B C16B C17B C18B -0.8(12) . . . . ?
C16B C17B C18B C19B 0.6(13) . . . . ?
C17B C18B C19B C20B -0.4(13) . . . . ?
C16B C15B C20B C19B -0.7(12) . . . . ?
N2B C15B C20B C19B -178.3(7) . . . . ?
C18B C19B C20B C15B 0.5(13) . . . . ?
C12B N1B C21B C26B 75.4(10) . . . . ?
C13B N1B C21B C26B -95.7(9) . . . . ?
C12B N1B C21B C22B -107.2(9) . . . . ?
C13B N1B C21B C22B 81.7(9) . . . . ?
C26B C21B C22B C23B -0.3(12) . . . . ?
N1B C21B C22B C23B -177.7(7) . . . . ?
C26B C21B C22B C27B -177.4(8) . . . . ?
N1B C21B C22B C27B 5.2(12) . . . . ?
C21B C22B C23B C24B 0.5(13) . . . . ?
C27B C22B C23B C24B 177.7(9) . . . . ?
C22B C23B C24B C25B -0.8(13) . . . . ?
C22B C23B C24B C28B -175.9(8) . . . . ?
C23B C24B C25B C26B 0.9(13) . . . . ?
C28B C24B C25B C26B 176.1(8) . . . . ?
C22B C21B C26B C25B 0.4(12) . . . . ?
N1B C21B C26B C25B 177.8(7) . . . . ?
C22B C21B C26B C29B 179.5(8) . . . . ?
N1B C21B C26B C29B -3.1(12) . . . . ?
C24B C25B C26B C21B -0.7(12) . . . . ?
C24B C25B C26B C29B -179.8(8) . . . . ?

_refine_diff_density_max         1.652
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.102

