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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pflippd
_database_code_depnum_ccdc_archive 'CCDC 1552735'
_audit_update_record             
;
2017-05-28 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
(1,1'-bis-(4-(3,5-di-tert-butyl-1,2-iminosemiquinonato)phenyl)-ferrocene)palladium(II)
_chemical_name_common            (pFlip)Pd
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H56 Fe N2 O2 Pd'
_chemical_formula_sum            'C50 H56 Fe N2 O2 Pd'
_chemical_formula_weight         879.21

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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.725(2)
_cell_length_b                   12.172(3)
_cell_length_c                   16.726(4)
_cell_angle_alpha                97.020(4)
_cell_angle_beta                 92.083(4)
_cell_angle_gamma                96.151(4)
_cell_volume                     2152.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5072
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.89

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   0.8592
_exptl_transmission_factor_max   1.0000
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.796
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8592
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;

_exptl_crystal_recrystallization_method 
'Crystals were grown by vapor diffusion of acetonitrile into abenzene solution of the compound.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            41700
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_av_R_equivalents  0.0804
_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       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.696
_diffrn_reflns_theta_max         27.169
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9543
_reflns_number_gt                6810
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 A minor component of the tert-butyl group centered at C28 was found and
was refined by constraining the thermal parameters of the methyl carbons to
be equal to the thermal parameters of the opposite methyl carbons of the
major component and allowing the site occupancy factor to refine.  The final
s.o.f. of the minor component was 0.076(4).  Hydrogens on the methyl groups
of this disordered tert-butyl group were placed in calculated positions, but
all other hydrogen atoms were found on difference Fourier maps and refined 
isotropically. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0391P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9543
_refine_ls_number_parameters     703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.003
_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
Pd Pd -0.01140(2) 1.73121(2) 0.73012(2) 0.01576(8) Uani 1 1 d . . . . .
Fe Fe 0.00992(4) 1.77449(4) 0.25526(2) 0.01812(12) Uani 1 1 d . . . . .
O1 O -0.1154(2) 1.78476(18) 0.81758(12) 0.0210(5) Uani 1 1 d . . . . .
N1 N -0.1396(2) 1.7945(2) 0.66433(14) 0.0149(6) Uani 1 1 d . . . . .
O2 O 0.0918(2) 1.67550(18) 0.81182(12) 0.0195(5) Uani 1 1 d . . . . .
N2 N 0.1193(2) 1.6735(2) 0.65920(14) 0.0170(6) Uani 1 1 d . . . . .
C11 C -0.2092(3) 1.8352(2) 0.79498(17) 0.0150(6) Uani 1 1 d . . . . .
C12 C -0.2270(3) 1.8415(2) 0.71020(17) 0.0149(6) Uani 1 1 d . . . . .
C13 C -0.3333(3) 1.8880(3) 0.68170(18) 0.0164(7) Uani 1 1 d . . . . .
C14 C -0.4154(3) 1.9301(3) 0.73537(18) 0.0184(7) Uani 1 1 d . . . . .
C15 C -0.3914(3) 1.9256(3) 0.81941(19) 0.0195(7) Uani 1 1 d . . . . .
C16 C -0.2929(3) 1.8795(2) 0.85087(17) 0.0161(7) Uani 1 1 d . . . . .
C17 C -0.2708(3) 1.8714(3) 0.94079(17) 0.0219(7) Uani 1 1 d . . . . .
C18 C -0.5346(3) 1.9791(3) 0.7098(2) 0.0231(7) Uani 1 1 d . . . . .
C21 C 0.1887(3) 1.6300(2) 0.78450(17) 0.0153(7) Uani 1 1 d . . . . .
C22 C 0.2072(3) 1.6251(2) 0.70003(17) 0.0150(6) Uani 1 1 d . . . . .
C23 C 0.3150(3) 1.5818(3) 0.66813(18) 0.0167(7) Uani 1 1 d . . . . .
C24 C 0.3993(3) 1.5421(2) 0.71731(17) 0.0168(7) Uani 1 1 d . . . . .
C25 C 0.3772(3) 1.5468(3) 0.80140(18) 0.0166(7) Uani 1 1 d . . . . .
C26 C 0.2764(3) 1.5900(2) 0.83689(17) 0.0150(6) Uani 1 1 d . . . . .
C27 C 0.2570(3) 1.5990(3) 0.92734(17) 0.0189(7) Uani 1 1 d . . . . .
C28 C 0.5196(3) 1.4955(3) 0.68740(19) 0.0206(7) Uani 1 1 d . . . . .
C31 C -0.1452(3) 1.8068(3) 0.41279(17) 0.0165(7) Uani 1 1 d . . . . .
C32 C -0.1647(3) 1.7054(3) 0.44370(17) 0.0170(7) Uani 1 1 d . . . . .
C33 C -0.1643(3) 1.7012(3) 0.52615(18) 0.0183(7) Uani 1 1 d . . . . .
C34 C -0.1456(3) 1.7985(3) 0.57971(16) 0.0154(7) Uani 1 1 d . . . . .
C35 C -0.1315(3) 1.8997(3) 0.54979(18) 0.0187(7) Uani 1 1 d . . . . .
C36 C -0.1305(3) 1.9039(3) 0.46787(18) 0.0182(7) Uani 1 1 d . . . . .
C41 C -0.1380(3) 1.8128(3) 0.32580(17) 0.0187(7) Uani 1 1 d . . . . .
C42 C -0.1772(3) 1.7255(3) 0.26151(18) 0.0222(8) Uani 1 1 d . . . . .
C43 C -0.1527(3) 1.7680(3) 0.1878(2) 0.0262(8) Uani 1 1 d . . . . .
C44 C -0.0984(3) 1.8782(3) 0.20468(19) 0.0263(8) Uani 1 1 d . . . . .
C45 C -0.0879(3) 1.9070(3) 0.28917(19) 0.0211(7) Uani 1 1 d . . . . .
C51 C 0.1451(3) 1.7054(3) 0.41103(17) 0.0156(7) Uani 1 1 d . . . . .
C52 C 0.1283(3) 1.6008(3) 0.43729(17) 0.0176(7) Uani 1 1 d . . . . .
C53 C 0.1226(3) 1.5888(3) 0.51869(18) 0.0189(7) Uani 1 1 d . . . . .
C54 C 0.1315(3) 1.6822(3) 0.57574(17) 0.0156(7) Uani 1 1 d . . . . .
C55 C 0.1495(3) 1.7869(3) 0.55057(18) 0.0183(7) Uani 1 1 d . . . . .
C56 C 0.1582(3) 1.7985(3) 0.47035(18) 0.0191(7) Uani 1 1 d . . . . .
C61 C 0.1471(3) 1.7180(3) 0.32459(17) 0.0163(7) Uani 1 1 d . . . . .
C62 C 0.1022(3) 1.6364(3) 0.25861(19) 0.0211(7) Uani 1 1 d . . . . .
C63 C 0.1247(3) 1.6833(3) 0.18646(19) 0.0246(8) Uani 1 1 d . . . . .
C64 C 0.1813(3) 1.7933(3) 0.20634(19) 0.0250(8) Uani 1 1 d . . . . .
C65 C 0.1950(3) 1.8154(3) 0.29115(19) 0.0210(7) Uani 1 1 d . . . . .
C171 C -0.3676(4) 1.9276(4) 0.9911(2) 0.0348(10) Uani 1 1 d . . . . .
C172 C -0.2823(5) 1.7484(3) 0.9537(2) 0.0327(10) Uani 1 1 d . . . . .
C173 C -0.1418(4) 1.9291(4) 0.9702(2) 0.0345(10) Uani 1 1 d . . . . .
C181 C -0.5455(4) 1.9816(4) 0.6190(2) 0.0377(10) Uani 1 1 d . . . . .
C182 C -0.6480(4) 1.9068(4) 0.7358(3) 0.0321(9) Uani 1 1 d . . . . .
C183 C -0.5328(4) 2.0983(3) 0.7527(3) 0.0331(9) Uani 1 1 d . . . . .
C271 C 0.3589(4) 1.5477(4) 0.9720(2) 0.0289(9) Uani 1 1 d . . . . .
C272 C 0.1306(3) 1.5375(3) 0.9431(2) 0.0245(8) Uani 1 1 d . . . . .
C273 C 0.2627(4) 1.7225(3) 0.9620(2) 0.0284(9) Uani 1 1 d . . . . .
C281 C 0.5330(4) 1.5025(4) 0.5983(2) 0.0365(11) Uani 0.924(4) 1 d . . P A 1
H28A H 0.5359 1.5804 0.5884 0.055 Uiso 0.924(4) 1 calc R U P A 1
H28B H 0.4610 1.4587 0.5676 0.055 Uiso 0.924(4) 1 calc R U P A 1
H28C H 0.6106 1.4730 0.5813 0.055 Uiso 0.924(4) 1 calc R U P A 1
C282 C 0.6344(3) 1.5628(3) 0.7342(2) 0.0313(10) Uani 0.924(4) 1 d . . P A 1
H28D H 0.6274 1.5586 0.7920 0.047 Uiso 0.924(4) 1 calc R U P A 1
H28E H 0.6383 1.6408 0.7242 0.047 Uiso 0.924(4) 1 calc R U P A 1
H28F H 0.7109 1.5321 0.7162 0.047 Uiso 0.924(4) 1 calc R U P A 1
C283 C 0.5149(4) 1.3749(3) 0.7020(3) 0.0316(10) Uani 0.924(4) 1 d . . P A 1
H28G H 0.5066 1.3698 0.7597 0.047 Uiso 0.924(4) 1 calc R U P A 1
H28H H 0.5924 1.3453 0.6846 0.047 Uiso 0.924(4) 1 calc R U P A 1
H28I H 0.4427 1.3314 0.6713 0.047 Uiso 0.924(4) 1 calc R U P A 1
C284 C 0.586(5) 1.430(5) 0.743(3) 0.0365(11) Uani 0.076(4) 1 d . . P A 2
H28J H 0.5240 1.3795 0.7665 0.055 Uiso 0.076(4) 1 calc R U P A 2
H28K H 0.6316 1.4819 0.7870 0.055 Uiso 0.076(4) 1 calc R U P A 2
H28L H 0.6450 1.3873 0.7134 0.055 Uiso 0.076(4) 1 calc R U P A 2
C285 C 0.474(4) 1.381(4) 0.619(3) 0.0313(10) Uani 0.076(4) 1 d . . P A 2
H28M H 0.4253 1.3247 0.6455 0.047 Uiso 0.076(4) 1 calc R U P A 2
H28N H 0.5485 1.3511 0.5969 0.047 Uiso 0.076(4) 1 calc R U P A 2
H28O H 0.4222 1.4027 0.5752 0.047 Uiso 0.076(4) 1 calc R U P A 2
C286 C 0.591(4) 1.566(4) 0.650(3) 0.0316(10) Uani 0.076(4) 1 d . . P A 2
H28P H 0.5392 1.5986 0.6119 0.047 Uiso 0.076(4) 1 calc R U P A 2
H28Q H 0.6545 1.5271 0.6214 0.047 Uiso 0.076(4) 1 calc R U P A 2
H28R H 0.6330 1.6258 0.6902 0.047 Uiso 0.076(4) 1 calc R U P A 2
H13 H -0.344(3) 1.885(2) 0.6212(19) 0.023(9) Uiso 1 1 d . . . . .
H15 H -0.445(3) 1.953(3) 0.8547(19) 0.024(9) Uiso 1 1 d . . . . .
H23 H 0.330(3) 1.583(2) 0.6157(18) 0.015(8) Uiso 1 1 d . . . . .
H25 H 0.430(3) 1.516(2) 0.8329(17) 0.011(8) Uiso 1 1 d . . . . .
H32 H -0.174(3) 1.636(2) 0.4107(17) 0.014(8) Uiso 1 1 d . . . . .
H33 H -0.176(3) 1.632(2) 0.5457(17) 0.014(8) Uiso 1 1 d . . . . .
H35 H -0.118(3) 1.960(2) 0.5820(17) 0.011(8) Uiso 1 1 d . . . . .
H36 H -0.116(3) 1.969(3) 0.4478(17) 0.014(8) Uiso 1 1 d . . . . .
H42 H -0.214(3) 1.655(3) 0.2659(17) 0.016(9) Uiso 1 1 d . . . . .
H43 H -0.176(3) 1.725(3) 0.143(2) 0.035(11) Uiso 1 1 d . . . . .
H44 H -0.068(3) 1.927(3) 0.171(2) 0.029(10) Uiso 1 1 d . . . . .
H45 H -0.055(3) 1.972(2) 0.3125(17) 0.009(8) Uiso 1 1 d . . . . .
H52 H 0.119(3) 1.534(2) 0.3970(17) 0.010(7) Uiso 1 1 d . . . . .
H53 H 0.111(3) 1.520(2) 0.5339(16) 0.010(8) Uiso 1 1 d . . . . .
H55 H 0.157(3) 1.844(2) 0.5877(17) 0.007(7) Uiso 1 1 d . . . . .
H56 H 0.172(3) 1.872(3) 0.4525(18) 0.020(9) Uiso 1 1 d . . . . .
H62 H 0.065(3) 1.567(2) 0.2607(16) 0.007(8) Uiso 1 1 d . . . . .
H63 H 0.105(3) 1.649(3) 0.136(2) 0.036(10) Uiso 1 1 d . . . . .
H64 H 0.207(3) 1.845(3) 0.1692(19) 0.028(9) Uiso 1 1 d . . . . .
H65 H 0.226(3) 1.883(2) 0.3206(17) 0.010(8) Uiso 1 1 d . . . . .
H17A H -0.446(4) 1.889(3) 0.975(2) 0.050(13) Uiso 1 1 d . . . . .
H17B H -0.367(4) 2.009(4) 0.983(2) 0.054(13) Uiso 1 1 d . . . . .
H17C H -0.349(3) 1.922(3) 1.045(2) 0.035(10) Uiso 1 1 d . . . . .
H17D H -0.360(4) 1.710(3) 0.932(2) 0.049(13) Uiso 1 1 d . . . . .
H17E H -0.276(4) 1.743(3) 1.001(2) 0.039(11) Uiso 1 1 d . . . . .
H17F H -0.214(3) 1.712(3) 0.927(2) 0.028(9) Uiso 1 1 d . . . . .
H17G H -0.077(4) 1.899(3) 0.939(2) 0.042(11) Uiso 1 1 d . . . . .
H17H H -0.138(3) 2.011(3) 0.9644(19) 0.028(10) Uiso 1 1 d . . . . .
H17I H -0.127(3) 1.929(3) 1.021(2) 0.023(9) Uiso 1 1 d . . . . .
H18A H -0.610(4) 2.014(4) 0.607(2) 0.058(14) Uiso 1 1 d . . . . .
H18B H -0.549(4) 1.902(4) 0.584(2) 0.058(13) Uiso 1 1 d . . . . .
H18C H -0.477(3) 2.031(3) 0.599(2) 0.027(10) Uiso 1 1 d . . . . .
H18D H -0.639(4) 1.837(4) 0.707(2) 0.062(14) Uiso 1 1 d . . . . .
H18E H -0.646(3) 1.909(3) 0.791(2) 0.037(11) Uiso 1 1 d . . . . .
H18F H -0.723(3) 1.937(3) 0.7237(19) 0.030(10) Uiso 1 1 d . . . . .
H18G H -0.462(4) 2.148(3) 0.736(2) 0.050(12) Uiso 1 1 d . . . . .
H18H H -0.527(3) 2.098(3) 0.809(2) 0.030(10) Uiso 1 1 d . . . . .
H18I H -0.616(4) 2.125(3) 0.732(2) 0.043(11) Uiso 1 1 d . . . . .
H27A H 0.443(4) 1.581(3) 0.965(2) 0.032(10) Uiso 1 1 d . . . . .
H27B H 0.338(3) 1.558(3) 1.029(2) 0.029(9) Uiso 1 1 d . . . . .
H27C H 0.358(3) 1.468(3) 0.952(2) 0.032(10) Uiso 1 1 d . . . . .
H27D H 0.066(3) 1.577(3) 0.923(2) 0.030(10) Uiso 1 1 d . . . . .
H27E H 0.125(3) 1.459(3) 0.9191(19) 0.028(10) Uiso 1 1 d . . . . .
H27F H 0.128(3) 1.535(3) 0.994(2) 0.028(10) Uiso 1 1 d . . . . .
H27G H 0.337(4) 1.759(3) 0.949(2) 0.038(11) Uiso 1 1 d . . . . .
H27H H 0.189(3) 1.755(3) 0.9416(18) 0.020(9) Uiso 1 1 d . . . . .
H27I H 0.271(3) 1.734(3) 1.015(2) 0.034(10) Uiso 1 1 d . . . . .


_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
Pd O2 1.957(2) . ?
Pd O1 1.962(2) . ?
Pd N2 1.999(2) . ?
Pd N1 2.005(2) . ?
Fe C43 2.032(4) . ?
Fe C63 2.039(3) . ?
Fe C44 2.041(3) . ?
Fe C64 2.041(3) . ?
Fe C42 2.041(4) . ?
Fe C65 2.043(3) . ?
Fe C62 2.046(3) . ?
Fe C45 2.051(3) . ?
Fe C61 2.066(3) . ?
Fe C41 2.071(3) . ?
O1 C11 1.301(3) . ?
N1 C12 1.361(4) . ?
N1 C34 1.421(3) . ?
O2 C21 1.301(3) . ?
N2 C22 1.369(4) . ?
N2 C54 1.422(3) . ?
C11 C16 1.419(4) . ?
C11 C12 1.436(4) . ?
C12 C13 1.419(4) . ?
C13 C14 1.373(4) . ?
C13 H13 1.01(3) . ?
C14 C15 1.428(4) . ?
C14 C18 1.535(4) . ?
C15 C16 1.366(4) . ?
C15 H15 0.90(3) . ?
C16 C17 1.531(4) . ?
C17 C173 1.519(5) . ?
C17 C171 1.525(5) . ?
C17 C172 1.532(5) . ?
C18 C181 1.524(5) . ?
C18 C182 1.531(5) . ?
C18 C183 1.537(5) . ?
C21 C26 1.425(4) . ?
C21 C22 1.429(4) . ?
C22 C23 1.416(4) . ?
C23 C24 1.365(4) . ?
C23 H23 0.90(3) . ?
C24 C25 1.430(4) . ?
C24 C28 1.540(4) . ?
C25 C26 1.375(4) . ?
C25 H25 0.90(3) . ?
C26 C27 1.527(4) . ?
C27 C272 1.524(5) . ?
C27 C271 1.531(4) . ?
C27 C273 1.538(5) . ?
C28 C286 1.32(5) . ?
C28 C284 1.51(5) . ?
C28 C283 1.513(5) . ?
C28 C281 1.514(5) . ?
C28 C282 1.536(5) . ?
C28 C285 1.70(5) . ?
C31 C32 1.394(4) . ?
C31 C36 1.398(4) . ?
C31 C41 1.470(4) . ?
C32 C33 1.386(4) . ?
C32 H32 0.94(3) . ?
C33 C34 1.386(4) . ?
C33 H33 0.93(3) . ?
C34 C35 1.382(4) . ?
C35 C36 1.378(4) . ?
C35 H35 0.85(3) . ?
C36 H36 0.90(3) . ?
C41 C45 1.430(5) . ?
C41 C42 1.433(4) . ?
C42 C43 1.417(5) . ?
C42 H42 0.92(3) . ?
C43 C44 1.396(5) . ?
C43 H43 0.87(4) . ?
C44 C45 1.411(4) . ?
C44 H44 0.91(3) . ?
C45 H45 0.88(3) . ?
C51 C52 1.393(4) . ?
C51 C56 1.403(4) . ?
C51 C61 1.473(4) . ?
C52 C53 1.390(4) . ?
C52 H52 0.98(3) . ?
C53 C54 1.385(4) . ?
C53 H53 0.91(3) . ?
C54 C55 1.387(4) . ?
C55 C56 1.372(4) . ?
C55 H55 0.87(3) . ?
C56 H56 0.97(3) . ?
C61 C62 1.425(4) . ?
C61 C65 1.426(4) . ?
C62 C63 1.415(4) . ?
C62 H62 0.89(3) . ?
C63 C64 1.406(5) . ?
C63 H63 0.90(3) . ?
C64 C65 1.410(4) . ?
C64 H64 0.96(3) . ?
C65 H65 0.93(3) . ?
C171 H17A 0.93(4) . ?
C171 H17B 1.01(4) . ?
C171 H17C 0.94(4) . ?
C172 H17D 0.95(4) . ?
C172 H17E 0.81(4) . ?
C172 H17F 0.99(4) . ?
C173 H17G 0.96(4) . ?
C173 H17H 1.01(4) . ?
C173 H17I 0.86(3) . ?
C181 H18A 0.86(4) . ?
C181 H18B 1.06(4) . ?
C181 H18C 0.99(4) . ?
C182 H18D 0.94(4) . ?
C182 H18E 0.92(4) . ?
C182 H18F 0.94(4) . ?
C183 H18G 0.99(4) . ?
C183 H18H 0.94(3) . ?
C183 H18I 1.04(4) . ?
C271 H27A 0.97(4) . ?
C271 H27B 0.98(3) . ?
C271 H27C 0.99(4) . ?
C272 H27D 0.96(4) . ?
C272 H27E 0.98(3) . ?
C272 H27F 0.85(3) . ?
C273 H27G 0.92(4) . ?
C273 H27H 0.99(3) . ?
C273 H27I 0.88(4) . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C284 H28J 0.9800 . ?
C284 H28K 0.9800 . ?
C284 H28L 0.9800 . ?
C285 H28M 0.9800 . ?
C285 H28N 0.9800 . ?
C285 H28O 0.9800 . ?
C286 H28P 0.9800 . ?
C286 H28Q 0.9800 . ?
C286 H28R 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pd O1 87.41(8) . . ?
O2 Pd N2 81.34(9) . . ?
O1 Pd N2 168.38(9) . . ?
O2 Pd N1 168.64(8) . . ?
O1 Pd N1 81.33(9) . . ?
N2 Pd N1 109.98(9) . . ?
C43 Fe C63 106.04(14) . . ?
C43 Fe C44 40.08(15) . . ?
C63 Fe C44 120.51(13) . . ?
C43 Fe C64 121.95(13) . . ?
C63 Fe C64 40.30(14) . . ?
C44 Fe C64 106.78(14) . . ?
C43 Fe C42 40.72(13) . . ?
C63 Fe C42 122.68(14) . . ?
C44 Fe C42 68.12(15) . . ?
C64 Fe C42 158.37(13) . . ?
C43 Fe C65 158.93(14) . . ?
C63 Fe C65 67.75(14) . . ?
C44 Fe C65 124.23(15) . . ?
C64 Fe C65 40.40(12) . . ?
C42 Fe C65 159.58(13) . . ?
C43 Fe C62 121.13(15) . . ?
C63 Fe C62 40.52(12) . . ?
C44 Fe C62 155.98(13) . . ?
C64 Fe C62 68.20(14) . . ?
C42 Fe C62 107.41(15) . . ?
C65 Fe C62 68.12(14) . . ?
C43 Fe C45 67.79(14) . . ?
C63 Fe C45 156.63(13) . . ?
C44 Fe C45 40.35(12) . . ?
C64 Fe C45 122.33(15) . . ?
C42 Fe C45 68.29(15) . . ?
C65 Fe C45 109.45(14) . . ?
C62 Fe C45 162.04(13) . . ?
C43 Fe C61 157.79(14) . . ?
C63 Fe C61 68.02(12) . . ?
C44 Fe C61 161.51(14) . . ?
C64 Fe C61 68.25(12) . . ?
C42 Fe C61 123.10(13) . . ?
C65 Fe C61 40.61(12) . . ?
C62 Fe C61 40.54(12) . . ?
C45 Fe C61 126.04(12) . . ?
C43 Fe C41 68.27(13) . . ?
C63 Fe C41 160.22(14) . . ?
C44 Fe C41 68.13(12) . . ?
C64 Fe C41 158.83(14) . . ?
C42 Fe C41 40.78(13) . . ?
C65 Fe C41 124.23(13) . . ?
C62 Fe C41 124.88(13) . . ?
C45 Fe C41 40.59(13) . . ?
C61 Fe C41 109.68(11) . . ?
C11 O1 Pd 114.80(17) . . ?
C12 N1 C34 119.2(2) . . ?
C12 N1 Pd 112.66(18) . . ?
C34 N1 Pd 128.15(19) . . ?
C21 O2 Pd 114.71(17) . . ?
C22 N2 C54 119.6(2) . . ?
C22 N2 Pd 112.90(18) . . ?
C54 N2 Pd 127.47(19) . . ?
O1 C11 C16 121.9(3) . . ?
O1 C11 C12 117.1(3) . . ?
C16 C11 C12 121.0(3) . . ?
N1 C12 C13 126.5(3) . . ?
N1 C12 C11 114.1(3) . . ?
C13 C12 C11 119.3(3) . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 124.4(18) . . ?
C12 C13 H13 115.7(18) . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 C18 123.5(3) . . ?
C15 C14 C18 117.8(3) . . ?
C16 C15 C14 124.5(3) . . ?
C16 C15 H15 117(2) . . ?
C14 C15 H15 119(2) . . ?
C15 C16 C11 116.5(3) . . ?
C15 C16 C17 124.0(3) . . ?
C11 C16 C17 119.5(3) . . ?
C173 C17 C171 107.7(3) . . ?
C173 C17 C16 109.9(3) . . ?
C171 C17 C16 111.5(3) . . ?
C173 C17 C172 110.7(3) . . ?
C171 C17 C172 108.0(3) . . ?
C16 C17 C172 108.9(3) . . ?
C181 C18 C182 109.6(3) . . ?
C181 C18 C14 111.8(3) . . ?
C182 C18 C14 108.0(3) . . ?
C181 C18 C183 108.9(3) . . ?
C182 C18 C183 109.0(3) . . ?
C14 C18 C183 109.5(3) . . ?
O2 C21 C26 121.6(3) . . ?
O2 C21 C22 117.6(3) . . ?
C26 C21 C22 120.8(3) . . ?
N2 C22 C23 126.7(3) . . ?
N2 C22 C21 113.4(3) . . ?
C23 C22 C21 119.7(3) . . ?
C24 C23 C22 120.3(3) . . ?
C24 C23 H23 119.8(19) . . ?
C22 C23 H23 119.8(19) . . ?
C23 C24 C25 118.6(3) . . ?
C23 C24 C28 123.4(3) . . ?
C25 C24 C28 118.0(3) . . ?
C26 C25 C24 124.3(3) . . ?
C26 C25 H25 117.6(18) . . ?
C24 C25 H25 118.0(19) . . ?
C25 C26 C21 116.3(3) . . ?
C25 C26 C27 123.7(3) . . ?
C21 C26 C27 120.0(3) . . ?
C272 C27 C26 110.3(3) . . ?
C272 C27 C271 107.7(3) . . ?
C26 C27 C271 111.5(3) . . ?
C272 C27 C273 110.0(3) . . ?
C26 C27 C273 109.3(3) . . ?
C271 C27 C273 108.0(3) . . ?
C286 C28 C284 117(3) . . ?
C283 C28 C281 109.1(3) . . ?
C283 C28 C282 109.3(3) . . ?
C281 C28 C282 108.5(3) . . ?
C286 C28 C24 112.9(19) . . ?
C284 C28 C24 116.5(17) . . ?
C283 C28 C24 109.1(3) . . ?
C281 C28 C24 111.5(3) . . ?
C282 C28 C24 109.4(3) . . ?
C286 C28 C285 107(3) . . ?
C284 C28 C285 94(3) . . ?
C24 C28 C285 107.2(16) . . ?
C32 C31 C36 117.5(3) . . ?
C32 C31 C41 121.9(3) . . ?
C36 C31 C41 120.6(3) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 116.0(17) . . ?
C31 C32 H32 122.9(17) . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.7(18) . . ?
C34 C33 H33 119.8(18) . . ?
C35 C34 C33 119.1(3) . . ?
C35 C34 N1 120.2(3) . . ?
C33 C34 N1 120.7(3) . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119(2) . . ?
C34 C35 H35 120(2) . . ?
C35 C36 C31 121.4(3) . . ?
C35 C36 H36 121.3(19) . . ?
C31 C36 H36 117.2(19) . . ?
C45 C41 C42 106.7(3) . . ?
C45 C41 C31 126.2(3) . . ?
C42 C41 C31 127.0(3) . . ?
C45 C41 Fe 68.96(18) . . ?
C42 C41 Fe 68.50(18) . . ?
C31 C41 Fe 126.5(2) . . ?
C43 C42 C41 107.8(3) . . ?
C43 C42 Fe 69.3(2) . . ?
C41 C42 Fe 70.72(19) . . ?
C43 C42 H42 124.8(19) . . ?
C41 C42 H42 127.4(19) . . ?
Fe C42 H42 127(2) . . ?
C44 C43 C42 108.7(3) . . ?
C44 C43 Fe 70.3(2) . . ?
C42 C43 Fe 69.99(19) . . ?
C44 C43 H43 133(2) . . ?
C42 C43 H43 118(2) . . ?
Fe C43 H43 128(2) . . ?
C43 C44 C45 108.4(3) . . ?
C43 C44 Fe 69.6(2) . . ?
C45 C44 Fe 70.20(18) . . ?
C43 C44 H44 130(2) . . ?
C45 C44 H44 121(2) . . ?
Fe C44 H44 123(2) . . ?
C44 C45 C41 108.3(3) . . ?
C44 C45 Fe 69.45(19) . . ?
C41 C45 Fe 70.45(18) . . ?
C44 C45 H45 123.0(19) . . ?
C41 C45 H45 128.6(19) . . ?
Fe C45 H45 125(2) . . ?
C52 C51 C56 117.2(3) . . ?
C52 C51 C61 121.5(3) . . ?
C56 C51 C61 121.3(3) . . ?
C53 C52 C51 121.6(3) . . ?
C53 C52 H52 119.6(16) . . ?
C51 C52 H52 118.9(16) . . ?
C54 C53 C52 120.0(3) . . ?
C54 C53 H53 120.5(18) . . ?
C52 C53 H53 119.5(18) . . ?
C53 C54 C55 119.1(3) . . ?
C53 C54 N2 121.7(3) . . ?
C55 C54 N2 119.2(3) . . ?
C56 C55 C54 120.8(3) . . ?
C56 C55 H55 121.9(19) . . ?
C54 C55 H55 117.3(18) . . ?
C55 C56 C51 121.3(3) . . ?
C55 C56 H56 121.1(18) . . ?
C51 C56 H56 117.6(18) . . ?
C62 C61 C65 106.9(3) . . ?
C62 C61 C51 127.0(3) . . ?
C65 C61 C51 126.1(3) . . ?
C62 C61 Fe 68.95(18) . . ?
C65 C61 Fe 68.83(18) . . ?
C51 C61 Fe 127.2(2) . . ?
C63 C62 C61 108.0(3) . . ?
C63 C62 Fe 69.48(19) . . ?
C61 C62 Fe 70.51(18) . . ?
C63 C62 H62 124.4(18) . . ?
C61 C62 H62 127.6(18) . . ?
Fe C62 H62 125.2(19) . . ?
C64 C63 C62 108.7(3) . . ?
C64 C63 Fe 69.93(19) . . ?
C62 C63 Fe 69.99(19) . . ?
C64 C63 H63 125(2) . . ?
C62 C63 H63 126(2) . . ?
Fe C63 H63 125(2) . . ?
C63 C64 C65 107.8(3) . . ?
C63 C64 Fe 69.8(2) . . ?
C65 C64 Fe 69.89(19) . . ?
C63 C64 H64 127(2) . . ?
C65 C64 H64 126(2) . . ?
Fe C64 H64 126(2) . . ?
C64 C65 C61 108.6(3) . . ?
C64 C65 Fe 69.7(2) . . ?
C61 C65 Fe 70.56(19) . . ?
C64 C65 H65 125.9(17) . . ?
C61 C65 H65 125.4(17) . . ?
Fe C65 H65 123.4(19) . . ?
C17 C171 H17A 108(3) . . ?
C17 C171 H17B 112(2) . . ?
H17A C171 H17B 110(3) . . ?
C17 C171 H17C 108(2) . . ?
H17A C171 H17C 110(3) . . ?
H17B C171 H17C 110(3) . . ?
C17 C172 H17D 112(2) . . ?
C17 C172 H17E 110(3) . . ?
H17D C172 H17E 109(4) . . ?
C17 C172 H17F 110(2) . . ?
H17D C172 H17F 108(3) . . ?
H17E C172 H17F 108(3) . . ?
C17 C173 H17G 111(2) . . ?
C17 C173 H17H 110(2) . . ?
H17G C173 H17H 107(3) . . ?
C17 C173 H17I 113(2) . . ?
H17G C173 H17I 112(3) . . ?
H17H C173 H17I 104(3) . . ?
C18 C181 H18A 109(3) . . ?
C18 C181 H18B 114(2) . . ?
H18A C181 H18B 110(4) . . ?
C18 C181 H18C 113(2) . . ?
H18A C181 H18C 102(3) . . ?
H18B C181 H18C 107(3) . . ?
C18 C182 H18D 101(3) . . ?
C18 C182 H18E 111(2) . . ?
H18D C182 H18E 115(3) . . ?
C18 C182 H18F 111(2) . . ?
H18D C182 H18F 115(3) . . ?
H18E C182 H18F 104(3) . . ?
C18 C183 H18G 111(2) . . ?
C18 C183 H18H 110(2) . . ?
H18G C183 H18H 110(3) . . ?
C18 C183 H18I 104(2) . . ?
H18G C183 H18I 107(3) . . ?
H18H C183 H18I 114(3) . . ?
C27 C271 H27A 114(2) . . ?
C27 C271 H27B 105(2) . . ?
H27A C271 H27B 111(3) . . ?
C27 C271 H27C 110(2) . . ?
H27A C271 H27C 106(3) . . ?
H27B C271 H27C 111(3) . . ?
C27 C272 H27D 108(2) . . ?
C27 C272 H27E 110(2) . . ?
H27D C272 H27E 114(3) . . ?
C27 C272 H27F 108(2) . . ?
H27D C272 H27F 112(3) . . ?
H27E C272 H27F 105(3) . . ?
C27 C273 H27G 109(2) . . ?
C27 C273 H27H 110.0(19) . . ?
H27G C273 H27H 113(3) . . ?
C27 C273 H27I 114(2) . . ?
H27G C273 H27I 100(3) . . ?
H27H C273 H27I 112(3) . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28G 109.5 . . ?
C28 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C28 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C28 C284 H28J 109.5 . . ?
C28 C284 H28K 109.5 . . ?
H28J C284 H28K 109.5 . . ?
C28 C284 H28L 109.5 . . ?
H28J C284 H28L 109.5 . . ?
H28K C284 H28L 109.5 . . ?
C28 C285 H28M 109.5 . . ?
C28 C285 H28N 109.5 . . ?
H28M C285 H28N 109.5 . . ?
C28 C285 H28O 109.5 . . ?
H28M C285 H28O 109.5 . . ?
H28N C285 H28O 109.5 . . ?
C28 C286 H28P 109.5 . . ?
C28 C286 H28Q 109.5 . . ?
H28P C286 H28Q 109.5 . . ?
C28 C286 H28R 109.5 . . ?
H28P C286 H28R 109.5 . . ?
H28Q C286 H28R 109.5 . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.092

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_pfliph4
_database_code_depnum_ccdc_archive 'CCDC 1552734'
_audit_update_record             
;
2017-05-28 deposited with the CCDC.
2017-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
1,1'-bis-(4-((2-hydroxy-3,5-di-tert-butylphenyl)amino)-phenyl)ferrocene
_chemical_name_common            pFlipH4
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H60 Fe N2 O2'
_chemical_formula_sum            'C50 H60 Fe N2 O2'
_chemical_formula_weight         776.85

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                   9.6212(5)
_cell_length_b                   12.5576(7)
_cell_length_c                   17.8478(10)
_cell_angle_alpha                76.952(2)
_cell_angle_beta                 82.976(3)
_cell_angle_gamma                82.099(3)
_cell_volume                     2071.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.94

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   0.9333
_exptl_transmission_factor_max   0.9918
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    0.406
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9333
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_process_details   
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G.M. (2008) SADABS v2008/1. Bruker AXS Inc. 
Madison, WI USA.
;

_exptl_crystal_recrystallization_method 
'Crystals were grown by vapor diffusion of pentane into abenzene solution of the compound.'

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            50367
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.675
_diffrn_reflns_theta_max         27.178
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9191
_reflns_number_gt                7448
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 A minor component with the oxygen on ring 1 bonded to C13 was 
found. It was refined to 9.7(3)% occupancy. The hydrogens bonded 
to O1 and C13 and their disordered equivalents were placed in 
calculated positions. All other hydrogens were found on difference
Fourier maps and refined isotropically.  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0619P)²+0.5822P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9191
_refine_ls_number_parameters     732
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.1020
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_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
Fe Fe -0.62115(2) 0.28720(2) 1.42357(2) 0.02057(8) Uani 1 1 d . . . . .
O1 O 0.09630(14) 0.49464(11) 1.14688(8) 0.0285(3) Uani 0.903(3) 1 d . . P A 1
H1 H 0.0472 0.4419 1.1597 0.034 Uiso 0.903(3) 1 calc R U P A 1
O1A O -0.2867(13) 0.6311(10) 0.9917(7) 0.0285(3) Uani 0.097(3) 1 d . . P A 2
H1A H -0.3130 0.5693 1.0127 0.034 Uiso 0.097(3) 1 calc R U P A 2
N1 N -0.13939(16) 0.45245(13) 1.09832(9) 0.0284(3) Uani 1 1 d . . . . .
H3 H -0.123(2) 0.4101(19) 1.0687(13) 0.038(6) Uiso 1 1 d . . . . .
O2 O 0.12484(14) 0.67320(11) 1.37332(8) 0.0316(3) Uani 1 1 d . . . . .
H2 H 0.123(3) 0.611(2) 1.3705(14) 0.044(7) Uiso 1 1 d . . . . .
N2 N -0.03196(15) 0.56555(12) 1.30698(9) 0.0248(3) Uani 1 1 d . . . . .
H4 H 0.009(2) 0.5492(17) 1.2668(12) 0.028(5) Uiso 1 1 d . . . . .
C11 C 0.03401(18) 0.57520(14) 1.09190(9) 0.0232(3) Uani 0.903(3) 1 d . . P A 1
C11A C -0.16087(18) 0.63790(15) 1.01388(10) 0.0256(4) Uani 0.097(3) 1 d . . P A
2
C12 C -0.09193(18) 0.55781(14) 1.06753(10) 0.0239(3) Uani 1 1 d . . . . .
C13 C -0.16087(18) 0.63790(15) 1.01388(10) 0.0256(4) Uani 0.903(3) 1 d . . P A
1
H13 H -0.2468 0.6253 0.9981 0.031 Uiso 0.903(3) 1 calc R U P A 1
C13A C 0.03401(18) 0.57520(14) 1.09190(9) 0.0232(3) Uani 0.097(3) 1 d . . P A 2
H13A H 0.0779 0.5205 1.1305 0.028 Uiso 0.097(3) 1 calc R U P A 2
C14 C -0.10549(18) 0.73716(14) 0.98269(10) 0.0250(4) Uani 1 1 d . . . . .
C15 C 0.02212(18) 0.75046(14) 1.00676(10) 0.0237(3) Uani 1 1 d . . . . .
H15 H 0.0621(18) 0.8174(15) 0.9869(10) 0.014(4) Uiso 1 1 d . . . . .
C16 C 0.09666(17) 0.67164(14) 1.06051(9) 0.0220(3) Uani 1 1 d . . . . .
C17 C 0.24082(18) 0.68712(15) 1.08222(10) 0.0256(4) Uani 1 1 d . . . . .
C18 C -0.18218(19) 0.82491(16) 0.92259(10) 0.0302(4) Uani 1 1 d . . . . .
C21 C 0.01556(17) 0.73379(14) 1.33645(10) 0.0226(3) Uani 1 1 d . . . . .
C22 C -0.06902(17) 0.68137(13) 1.30243(10) 0.0226(3) Uani 1 1 d . . . . .
C23 C -0.18282(18) 0.73947(14) 1.26502(10) 0.0248(3) Uani 1 1 d . . . . .
H23 H -0.2387(17) 0.7000(13) 1.2384(9) 0.010(4) Uiso 1 1 d . . . . .
C24 C -0.21280(17) 0.85181(14) 1.25891(9) 0.0227(3) Uani 1 1 d . . . . .
C25 C -0.12350(18) 0.90323(14) 1.29239(9) 0.0224(3) Uani 1 1 d . . . . .
H25 H -0.1442(19) 0.9827(15) 1.2875(10) 0.020(4) Uiso 1 1 d . . . . .
C26 C -0.01006(17) 0.84787(14) 1.33191(9) 0.0218(3) Uani 1 1 d . . . . .
C27 C 0.08119(18) 0.90685(14) 1.37035(10) 0.0257(4) Uani 1 1 d . . . . .
C28 C -0.33495(19) 0.91913(15) 1.21664(11) 0.0288(4) Uani 1 1 d . . . . .
C31 C -0.50077(17) 0.40296(13) 1.25619(9) 0.0212(3) Uani 1 1 d . . . . .
C32 C -0.43641(19) 0.32225(14) 1.21690(10) 0.0257(4) Uani 1 1 d . . . . .
H32 H -0.472(2) 0.2504(17) 1.2275(11) 0.028(5) Uiso 1 1 d . . . . .
C33 C -0.32003(19) 0.33947(15) 1.16411(10) 0.0264(4) Uani 1 1 d . . . . .
H33 H -0.273(2) 0.2856(17) 1.1392(12) 0.031(5) Uiso 1 1 d . . . . .
C34 C -0.26421(17) 0.43966(14) 1.14797(9) 0.0226(3) Uani 1 1 d . . . . .
C35 C -0.32949(18) 0.52165(14) 1.18481(10) 0.0227(3) Uani 1 1 d . . . . .
H35 H -0.293(2) 0.5921(16) 1.1730(11) 0.025(5) Uiso 1 1 d . . . . .
C36 C -0.44499(17) 0.50294(14) 1.23857(9) 0.0221(3) Uani 1 1 d . . . . .
H36 H -0.4898(19) 0.5592(16) 1.2618(11) 0.022(5) Uiso 1 1 d . . . . .
C41 C -0.62314(17) 0.38344(13) 1.31357(9) 0.0222(3) Uani 1 1 d . . . . .
C42 C -0.67679(18) 0.44612(14) 1.37016(10) 0.0234(3) Uani 1 1 d . . . . .
H42 H -0.6410(19) 0.5088(15) 1.3797(10) 0.019(4) Uiso 1 1 d . . . . .
C43 C -0.79607(18) 0.39915(15) 1.41354(10) 0.0262(4) Uani 1 1 d . . . . .
H43 H -0.851(2) 0.4245(16) 1.4544(12) 0.026(5) Uiso 1 1 d . . . . .
C44 C -0.81611(18) 0.30694(16) 1.38497(10) 0.0286(4) Uani 1 1 d . . . . .
H44 H -0.885(2) 0.2578(18) 1.4020(12) 0.037(6) Uiso 1 1 d . . . . .
C45 C -0.70993(19) 0.29632(15) 1.32378(10) 0.0268(4) Uani 1 1 d . . . . .
H45 H -0.699(2) 0.2410(17) 1.2945(12) 0.032(5) Uiso 1 1 d . . . . .
C51 C -0.31503(17) 0.33950(13) 1.42139(9) 0.0215(3) Uani 1 1 d . . . . .
C52 C -0.21519(17) 0.31538(14) 1.36244(10) 0.0219(3) Uani 1 1 d . . . . .
H52 H -0.209(2) 0.2472(16) 1.3481(11) 0.025(5) Uiso 1 1 d . . . . .
C53 C -0.12295(17) 0.38976(13) 1.32482(10) 0.0216(3) Uani 1 1 d . . . . .
H53 H -0.057(2) 0.3705(15) 1.2845(11) 0.024(5) Uiso 1 1 d . . . . .
C54 C -0.12717(17) 0.49097(13) 1.34487(10) 0.0216(3) Uani 1 1 d . . . . .
C55 C -0.22342(18) 0.51462(14) 1.40505(10) 0.0252(4) Uani 1 1 d . . . . .
H55 H -0.227(2) 0.5810(17) 1.4218(12) 0.029(5) Uiso 1 1 d . . . . .
C56 C -0.31499(18) 0.43964(14) 1.44257(10) 0.0255(4) Uani 1 1 d . . . . .
H56 H -0.384(2) 0.4602(15) 1.4824(11) 0.024(5) Uiso 1 1 d . . . . .
C61 C -0.42102(17) 0.26530(13) 1.45751(10) 0.0227(3) Uani 1 1 d . . . . .
C62 C -0.52352(18) 0.27885(15) 1.52069(10) 0.0257(4) Uani 1 1 d . . . . .
H62 H -0.533(2) 0.3371(17) 1.5504(12) 0.031(5) Uiso 1 1 d . . . . .
C63 C -0.6143(2) 0.19517(15) 1.53357(11) 0.0301(4) Uani 1 1 d . . . . .
H63 H -0.691(2) 0.1909(16) 1.5707(12) 0.032(5) Uiso 1 1 d . . . . .
C64 C -0.5695(2) 0.12894(15) 1.47917(12) 0.0311(4) Uani 1 1 d . . . . .
H64 H -0.612(3) 0.070(2) 1.4731(14) 0.050(7) Uiso 1 1 d . . . . .
C65 C -0.45062(19) 0.17123(14) 1.43222(11) 0.0270(4) Uani 1 1 d . . . . .
H65 H -0.404(2) 0.1422(16) 1.3905(12) 0.027(5) Uiso 1 1 d . . . . .
C171 C 0.2334(2) 0.68623(19) 1.16858(11) 0.0331(4) Uani 1 1 d . . . . .
H17C H 0.219(2) 0.6111(18) 1.2008(12) 0.033(5) Uiso 1 1 d . . . . .
H17B H 0.322(2) 0.7045(17) 1.1792(12) 0.031(5) Uiso 1 1 d . . . . .
H17A H 0.164(2) 0.7375(18) 1.1817(13) 0.036(6) Uiso 1 1 d . . . . .
C172 C 0.2897(2) 0.79695(17) 1.03795(12) 0.0331(4) Uani 1 1 d . . . . .
H17F H 0.222(2) 0.8600(17) 1.0495(11) 0.029(5) Uiso 1 1 d . . . . .
H17E H 0.299(2) 0.8014(17) 0.9822(13) 0.033(5) Uiso 1 1 d . . . . .
H17D H 0.385(3) 0.8008(19) 1.0544(13) 0.046(6) Uiso 1 1 d . . . . .
C173 C 0.3522(2) 0.59541(18) 1.06211(12) 0.0320(4) Uani 1 1 d . . . . .
H17I H 0.358(2) 0.5964(17) 1.0070(14) 0.036(6) Uiso 1 1 d . . . . .
H17H H 0.443(3) 0.6096(19) 1.0755(13) 0.046(6) Uiso 1 1 d . . . . .
H17G H 0.334(2) 0.525(2) 1.0898(14) 0.042(6) Uiso 1 1 d . . . . .
C181 C -0.3321(3) 0.8571(3) 0.95635(16) 0.0592(7) Uani 1 1 d . . . . .
H18C H -0.378(3) 0.917(3) 0.9139(18) 0.080(9) Uiso 1 1 d . . . . .
H18B H -0.326(3) 0.890(3) 1.003(2) 0.089(11) Uiso 1 1 d . . . . .
H18A H -0.393(4) 0.786(3) 0.969(2) 0.100(12) Uiso 1 1 d . . . . .
C182 C -0.1080(3) 0.92933(18) 0.89783(15) 0.0453(5) Uani 1 1 d . . . . .
H18F H -0.163(3) 0.988(2) 0.8621(15) 0.055(7) Uiso 1 1 d . . . . .
H18E H -0.010(3) 0.910(2) 0.8709(14) 0.049(7) Uiso 1 1 d . . . . .
H18D H -0.102(3) 0.963(2) 0.9424(16) 0.056(7) Uiso 1 1 d . . . . .
C183 C -0.1875(3) 0.7805(2) 0.85053(13) 0.0466(5) Uani 1 1 d . . . . .
H18I H -0.239(3) 0.838(2) 0.8107(15) 0.056(7) Uiso 1 1 d . . . . .
H18H H -0.082(3) 0.762(2) 0.8273(15) 0.054(7) Uiso 1 1 d . . . . .
H18G H -0.257(3) 0.721(2) 0.8656(16) 0.061(8) Uiso 1 1 d . . . . .
C271 C 0.0674(2) 0.86149(18) 1.45755(11) 0.0338(4) Uani 1 1 d . . . . .
H27C H 0.127(2) 0.8982(18) 1.4823(13) 0.040(6) Uiso 1 1 d . . . . .
H27B H -0.029(2) 0.8749(17) 1.4815(12) 0.034(5) Uiso 1 1 d . . . . .
H27A H 0.099(2) 0.7855(19) 1.4706(12) 0.033(5) Uiso 1 1 d . . . . .
C272 C 0.0349(2) 1.03079(16) 1.35632(12) 0.0339(4) Uani 1 1 d . . . . .
H27F H -0.066(2) 1.0481(18) 1.3801(13) 0.039(6) Uiso 1 1 d . . . . .
H27E H 0.099(2) 1.0631(18) 1.3811(13) 0.039(6) Uiso 1 1 d . . . . .
H27D H 0.044(2) 1.067(2) 1.3011(15) 0.047(6) Uiso 1 1 d . . . . .
C273 C 0.2354(2) 0.8905(2) 1.33781(14) 0.0388(5) Uani 1 1 d . . . . .
H27I H 0.293(2) 0.9281(18) 1.3607(13) 0.039(6) Uiso 1 1 d . . . . .
H27H H 0.272(2) 0.8164(19) 1.3492(12) 0.035(6) Uiso 1 1 d . . . . .
H27G H 0.249(3) 0.923(2) 1.2788(16) 0.059(7) Uiso 1 1 d . . . . .
C281 C -0.4354(2) 0.84674(18) 1.19801(15) 0.0388(5) Uani 1 1 d . . . . .
H28C H -0.470(3) 0.797(2) 1.2460(16) 0.057(7) Uiso 1 1 d . . . . .
H28B H -0.512(3) 0.895(2) 1.1733(14) 0.052(7) Uiso 1 1 d . . . . .
H28A H -0.389(3) 0.798(2) 1.1641(16) 0.063(8) Uiso 1 1 d . . . . .
C282 C -0.4225(2) 0.9935(2) 1.26726(16) 0.0461(6) Uani 1 1 d . . . . .
H28F H -0.502(3) 1.038(2) 1.2371(15) 0.062(8) Uiso 1 1 d . . . . .
H28E H -0.355(3) 1.050(2) 1.2713(15) 0.060(8) Uiso 1 1 d . . . . .
H28D H -0.458(3) 0.942(2) 1.3232(17) 0.069(8) Uiso 1 1 d . . . . .
C283 C -0.2778(3) 0.9910(3) 1.14233(16) 0.0589(8) Uani 1 1 d . . . . .
H28I H -0.231(2) 0.9360(18) 1.1127(12) 0.029(6) Uiso 1 1 d . . . . .
H28H H -0.356(3) 1.032(2) 1.1108(17) 0.074(9) Uiso 1 1 d . . . . .
H28G H -0.212(4) 1.045(3) 1.1488(18) 0.088(10) Uiso 1 1 d . . . . .


_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
Fe C64 2.0347(18) . ?
Fe C65 2.0348(17) . ?
Fe C42 2.0372(17) . ?
Fe C43 2.0372(17) . ?
Fe C44 2.0409(18) . ?
Fe C45 2.0416(18) . ?
Fe C63 2.0447(18) . ?
Fe C62 2.0462(17) . ?
Fe C61 2.0530(16) . ?
Fe C41 2.0608(16) . ?
O1 C11 1.369(2) . ?
O1 H1 0.8400 . ?
O1A C11A 1.338(13) . ?
O1A H1A 0.8400 . ?
N1 C34 1.408(2) . ?
N1 C12 1.427(2) . ?
N1 H3 0.82(2) . ?
O2 C21 1.357(2) . ?
O2 H2 0.80(2) . ?
N2 C54 1.404(2) . ?
N2 C22 1.435(2) . ?
N2 H4 0.83(2) . ?
C11 C12 1.396(2) . ?
C11 C16 1.398(2) . ?
C11A C12 1.380(2) . ?
C11A C14 1.394(2) . ?
C14 C15 1.392(2) . ?
C14 C18 1.532(2) . ?
C15 C16 1.400(2) . ?
C15 H15 0.949(18) . ?
C16 C17 1.533(2) . ?
C17 C172 1.531(3) . ?
C17 C171 1.532(3) . ?
C17 C173 1.535(3) . ?
C18 C183 1.522(3) . ?
C18 C182 1.530(3) . ?
C18 C181 1.531(3) . ?
C21 C22 1.383(2) . ?
C21 C26 1.405(2) . ?
C22 C23 1.384(2) . ?
C23 C24 1.383(2) . ?
C23 H23 1.001(17) . ?
C24 C25 1.402(2) . ?
C24 C28 1.523(2) . ?
C25 C26 1.389(2) . ?
C25 H25 0.976(19) . ?
C26 C27 1.531(2) . ?
C27 C271 1.528(3) . ?
C27 C273 1.530(3) . ?
C27 C272 1.531(3) . ?
C28 C283 1.514(3) . ?
C28 C281 1.525(3) . ?
C28 C282 1.541(3) . ?
C31 C36 1.389(2) . ?
C31 C32 1.395(2) . ?
C31 C41 1.472(2) . ?
C32 C33 1.380(2) . ?
C32 H32 0.98(2) . ?
C33 C34 1.392(2) . ?
C33 H33 0.93(2) . ?
C34 C35 1.383(2) . ?
C35 C36 1.386(2) . ?
C35 H35 0.97(2) . ?
C36 H36 0.929(19) . ?
C41 C42 1.423(2) . ?
C41 C45 1.432(2) . ?
C42 C43 1.424(2) . ?
C42 H42 0.957(19) . ?
C43 C44 1.411(3) . ?
C43 H43 0.93(2) . ?
C44 C45 1.418(3) . ?
C44 H44 0.94(2) . ?
C45 H45 0.95(2) . ?
C51 C52 1.392(2) . ?
C51 C56 1.393(2) . ?
C51 C61 1.467(2) . ?
C52 C53 1.382(2) . ?
C52 H52 0.94(2) . ?
C53 C54 1.390(2) . ?
C53 H53 0.95(2) . ?
C54 C55 1.387(2) . ?
C55 C56 1.382(2) . ?
C55 H55 0.94(2) . ?
C56 H56 0.97(2) . ?
C61 C62 1.429(2) . ?
C61 C65 1.430(2) . ?
C62 C63 1.419(3) . ?
C62 H62 0.98(2) . ?
C63 C64 1.409(3) . ?
C63 H63 0.93(2) . ?
C64 C65 1.423(3) . ?
C64 H64 0.92(3) . ?
C65 H65 0.94(2) . ?
C171 H17C 1.00(2) . ?
C171 H17B 0.96(2) . ?
C171 H17A 0.91(2) . ?
C172 H17F 0.99(2) . ?
C172 H17E 0.98(2) . ?
C172 H17D 1.00(2) . ?
C173 H17I 0.98(2) . ?
C173 H17H 0.98(2) . ?
C173 H17G 0.94(2) . ?
C181 H18C 1.04(3) . ?
C181 H18B 1.02(3) . ?
C181 H18A 1.10(4) . ?
C182 H18F 0.99(3) . ?
C182 H18E 1.03(3) . ?
C182 H18D 0.99(3) . ?
C183 H18I 1.01(3) . ?
C183 H18H 1.07(3) . ?
C183 H18G 1.03(3) . ?
C271 H27C 0.98(2) . ?
C271 H27B 0.98(2) . ?
C271 H27A 0.95(2) . ?
C272 H27F 1.03(2) . ?
C272 H27E 0.98(2) . ?
C272 H27D 0.99(2) . ?
C273 H27I 0.96(2) . ?
C273 H27H 0.93(2) . ?
C273 H27G 1.04(3) . ?
C281 H28C 0.99(3) . ?
C281 H28B 0.97(3) . ?
C281 H28A 0.98(3) . ?
C282 H28F 1.02(3) . ?
C282 H28E 1.04(3) . ?
C282 H28D 1.11(3) . ?
C283 H28I 0.99(2) . ?
C283 H28H 1.01(3) . ?
C283 H28G 1.02(3) . ?

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
C64 Fe C65 40.93(7) . . ?
C64 Fe C42 178.53(7) . . ?
C65 Fe C42 140.37(7) . . ?
C64 Fe C43 137.83(7) . . ?
C65 Fe C43 177.76(8) . . ?
C42 Fe C43 40.91(7) . . ?
C64 Fe C44 110.94(8) . . ?
C65 Fe C44 137.30(8) . . ?
C42 Fe C44 68.52(7) . . ?
C43 Fe C44 40.47(8) . . ?
C64 Fe C45 112.14(8) . . ?
C65 Fe C45 110.14(8) . . ?
C42 Fe C45 68.41(7) . . ?
C43 Fe C45 68.25(8) . . ?
C44 Fe C45 40.64(7) . . ?
C64 Fe C63 40.40(8) . . ?
C65 Fe C63 68.43(8) . . ?
C42 Fe C63 138.36(8) . . ?
C43 Fe C63 111.74(8) . . ?
C44 Fe C63 112.97(7) . . ?
C45 Fe C63 141.19(8) . . ?
C64 Fe C62 68.15(8) . . ?
C65 Fe C62 68.27(7) . . ?
C42 Fe C62 111.36(7) . . ?
C43 Fe C62 113.40(7) . . ?
C44 Fe C62 141.90(7) . . ?
C45 Fe C62 177.39(7) . . ?
C63 Fe C62 40.60(7) . . ?
C64 Fe C61 69.00(7) . . ?
C65 Fe C61 40.95(7) . . ?
C42 Fe C61 111.61(7) . . ?
C43 Fe C61 141.28(7) . . ?
C44 Fe C61 177.25(7) . . ?
C45 Fe C61 136.67(7) . . ?
C63 Fe C61 68.87(7) . . ?
C62 Fe C61 40.80(7) . . ?
C64 Fe C41 140.64(8) . . ?
C65 Fe C41 111.32(7) . . ?
C42 Fe C41 40.64(7) . . ?
C43 Fe C41 68.60(7) . . ?
C44 Fe C41 68.67(7) . . ?
C45 Fe C41 40.86(7) . . ?
C63 Fe C41 177.95(7) . . ?
C62 Fe C41 137.35(7) . . ?
C61 Fe C41 109.53(7) . . ?
C11 O1 H1 109.5 . . ?
C11A O1A H1A 109.5 . . ?
C34 N1 C12 121.89(15) . . ?
C34 N1 H3 114.7(16) . . ?
C12 N1 H3 114.1(16) . . ?
C21 O2 H2 106.8(18) . . ?
C54 N2 C22 120.04(14) . . ?
C54 N2 H4 112.5(14) . . ?
C22 N2 H4 114.7(14) . . ?
O1 C11 C12 118.35(15) . . ?
O1 C11 C16 120.44(15) . . ?
C12 C11 C16 121.20(15) . . ?
O1A C11A C12 124.3(6) . . ?
O1A C11A C14 115.0(6) . . ?
C12 C11A C14 120.61(16) . . ?
C11A C12 N1 123.12(16) . . ?
C11 C12 N1 116.30(15) . . ?
C15 C14 C11A 117.30(16) . . ?
C15 C14 C18 122.55(16) . . ?
C11A C14 C18 120.13(15) . . ?
C14 C15 C16 124.33(16) . . ?
C14 C15 H15 119.3(10) . . ?
C16 C15 H15 116.4(11) . . ?
C11 C16 C15 115.98(15) . . ?
C11 C16 C17 121.38(15) . . ?
C15 C16 C17 122.61(15) . . ?
C172 C17 C171 107.45(16) . . ?
C172 C17 C16 111.61(15) . . ?
C171 C17 C16 110.36(14) . . ?
C172 C17 C173 107.40(16) . . ?
C171 C17 C173 109.92(16) . . ?
C16 C17 C173 110.02(14) . . ?
C183 C18 C182 107.43(18) . . ?
C183 C18 C181 109.8(2) . . ?
C182 C18 C181 107.8(2) . . ?
C183 C18 C14 109.80(16) . . ?
C182 C18 C14 112.22(16) . . ?
C181 C18 C14 109.70(16) . . ?
O2 C21 C22 118.71(15) . . ?
O2 C21 C26 120.69(15) . . ?
C22 C21 C26 120.59(15) . . ?
C21 C22 C23 120.81(15) . . ?
C21 C22 N2 116.99(15) . . ?
C23 C22 N2 122.19(15) . . ?
C24 C23 C22 120.95(16) . . ?
C24 C23 H23 120.0(9) . . ?
C22 C23 H23 118.9(9) . . ?
C23 C24 C25 117.03(16) . . ?
C23 C24 C28 122.57(15) . . ?
C25 C24 C28 120.39(15) . . ?
C26 C25 C24 123.97(16) . . ?
C26 C25 H25 119.1(11) . . ?
C24 C25 H25 116.9(11) . . ?
C25 C26 C21 116.62(15) . . ?
C25 C26 C27 122.14(15) . . ?
C21 C26 C27 121.23(15) . . ?
C271 C27 C273 110.05(17) . . ?
C271 C27 C272 107.74(15) . . ?
C273 C27 C272 107.65(16) . . ?
C271 C27 C26 109.36(15) . . ?
C273 C27 C26 110.27(15) . . ?
C272 C27 C26 111.72(15) . . ?
C283 C28 C24 109.47(17) . . ?
C283 C28 C281 109.23(19) . . ?
C24 C28 C281 112.26(15) . . ?
C283 C28 C282 108.7(2) . . ?
C24 C28 C282 110.17(15) . . ?
C281 C28 C282 106.89(17) . . ?
C36 C31 C32 117.17(15) . . ?
C36 C31 C41 121.33(15) . . ?
C32 C31 C41 121.51(15) . . ?
C33 C32 C31 121.70(16) . . ?
C33 C32 H32 118.3(12) . . ?
C31 C32 H32 119.9(12) . . ?
C32 C33 C34 120.37(16) . . ?
C32 C33 H33 122.9(13) . . ?
C34 C33 H33 116.7(13) . . ?
C35 C34 C33 118.57(15) . . ?
C35 C34 N1 122.04(15) . . ?
C33 C34 N1 119.30(15) . . ?
C34 C35 C36 120.58(16) . . ?
C34 C35 H35 119.2(11) . . ?
C36 C35 H35 120.2(11) . . ?
C35 C36 C31 121.58(16) . . ?
C35 C36 H36 119.9(12) . . ?
C31 C36 H36 118.4(12) . . ?
C42 C41 C45 106.84(15) . . ?
C42 C41 C31 126.81(15) . . ?
C45 C41 C31 126.34(15) . . ?
C42 C41 Fe 68.79(9) . . ?
C45 C41 Fe 68.85(10) . . ?
C31 C41 Fe 126.66(11) . . ?
C41 C42 C43 108.42(16) . . ?
C41 C42 Fe 70.57(9) . . ?
C43 C42 Fe 69.55(10) . . ?
C41 C42 H42 127.9(11) . . ?
C43 C42 H42 123.7(11) . . ?
Fe C42 H42 124.9(11) . . ?
C44 C43 C42 108.17(16) . . ?
C44 C43 Fe 69.90(10) . . ?
C42 C43 Fe 69.54(9) . . ?
C44 C43 H43 126.0(12) . . ?
C42 C43 H43 125.8(12) . . ?
Fe C43 H43 125.5(12) . . ?
C43 C44 C45 108.01(16) . . ?
C43 C44 Fe 69.62(10) . . ?
C45 C44 Fe 69.71(10) . . ?
C43 C44 H44 128.8(13) . . ?
C45 C44 H44 123.2(13) . . ?
Fe C44 H44 125.3(13) . . ?
C44 C45 C41 108.55(16) . . ?
C44 C45 Fe 69.66(10) . . ?
C41 C45 Fe 70.29(10) . . ?
C44 C45 H45 125.5(13) . . ?
C41 C45 H45 125.9(13) . . ?
Fe C45 H45 126.1(12) . . ?
C52 C51 C56 117.41(16) . . ?
C52 C51 C61 121.66(15) . . ?
C56 C51 C61 120.87(15) . . ?
C53 C52 C51 121.09(15) . . ?
C53 C52 H52 118.8(12) . . ?
C51 C52 H52 120.1(12) . . ?
C52 C53 C54 120.86(16) . . ?
C52 C53 H53 118.6(12) . . ?
C54 C53 H53 120.5(12) . . ?
C55 C54 C53 118.57(16) . . ?
C55 C54 N2 120.88(15) . . ?
C53 C54 N2 120.50(15) . . ?
C56 C55 C54 120.21(16) . . ?
C56 C55 H55 118.7(12) . . ?
C54 C55 H55 121.1(13) . . ?
C55 C56 C51 121.81(16) . . ?
C55 C56 H56 118.2(11) . . ?
C51 C56 H56 119.9(11) . . ?
C62 C61 C65 106.45(15) . . ?
C62 C61 C51 126.45(16) . . ?
C65 C61 C51 126.87(16) . . ?
C62 C61 Fe 69.35(9) . . ?
C65 C61 Fe 68.84(10) . . ?
C51 C61 Fe 122.44(11) . . ?
C63 C62 C61 108.90(16) . . ?
C63 C62 Fe 69.64(10) . . ?
C61 C62 Fe 69.85(10) . . ?
C63 C62 H62 124.2(12) . . ?
C61 C62 H62 126.9(12) . . ?
Fe C62 H62 125.3(12) . . ?
C64 C63 C62 107.92(16) . . ?
C64 C63 Fe 69.42(10) . . ?
C62 C63 Fe 69.76(10) . . ?
C64 C63 H63 129.2(13) . . ?
C62 C63 H63 122.8(13) . . ?
Fe C63 H63 124.0(13) . . ?
C63 C64 C65 108.22(17) . . ?
C63 C64 Fe 70.18(10) . . ?
C65 C64 Fe 69.54(10) . . ?
C63 C64 H64 126.3(15) . . ?
C65 C64 H64 125.4(15) . . ?
Fe C64 H64 123.8(15) . . ?
C64 C65 C61 108.51(17) . . ?
C64 C65 Fe 69.53(10) . . ?
C61 C65 Fe 70.21(9) . . ?
C64 C65 H65 124.0(12) . . ?
C61 C65 H65 127.4(12) . . ?
Fe C65 H65 124.0(12) . . ?
C17 C171 H17C 111.2(12) . . ?
C17 C171 H17B 108.3(12) . . ?
H17C C171 H17B 107.5(17) . . ?
C17 C171 H17A 110.7(14) . . ?
H17C C171 H17A 110.9(18) . . ?
H17B C171 H17A 108.1(18) . . ?
C17 C172 H17F 111.2(12) . . ?
C17 C172 H17E 111.1(12) . . ?
H17F C172 H17E 108.3(17) . . ?
C17 C172 H17D 107.1(13) . . ?
H17F C172 H17D 110.1(17) . . ?
H17E C172 H17D 108.9(18) . . ?
C17 C173 H17I 110.2(13) . . ?
C17 C173 H17H 107.3(14) . . ?
H17I C173 H17H 109.6(18) . . ?
C17 C173 H17G 112.8(14) . . ?
H17I C173 H17G 108.8(19) . . ?
H17H C173 H17G 108.0(19) . . ?
C18 C181 H18C 106.5(17) . . ?
C18 C181 H18B 108.5(19) . . ?
H18C C181 H18B 109(2) . . ?
C18 C181 H18A 110.5(19) . . ?
H18C C181 H18A 108(2) . . ?
H18B C181 H18A 114(3) . . ?
C18 C182 H18F 111.3(15) . . ?
C18 C182 H18E 108.3(14) . . ?
H18F C182 H18E 110(2) . . ?
C18 C182 H18D 111.4(15) . . ?
H18F C182 H18D 104(2) . . ?
H18E C182 H18D 112(2) . . ?
C18 C183 H18I 110.2(14) . . ?
C18 C183 H18H 107.8(14) . . ?
H18I C183 H18H 109(2) . . ?
C18 C183 H18G 106.4(15) . . ?
H18I C183 H18G 102(2) . . ?
H18H C183 H18G 122(2) . . ?
C27 C271 H27C 109.6(13) . . ?
C27 C271 H27B 112.8(12) . . ?
H27C C271 H27B 106.1(18) . . ?
C27 C271 H27A 112.4(13) . . ?
H27C C271 H27A 106.2(18) . . ?
H27B C271 H27A 109.3(18) . . ?
C27 C272 H27F 111.9(12) . . ?
C27 C272 H27E 107.1(13) . . ?
H27F C272 H27E 108.6(18) . . ?
C27 C272 H27D 112.8(14) . . ?
H27F C272 H27D 110.0(19) . . ?
H27E C272 H27D 106.1(19) . . ?
C27 C273 H27I 111.1(13) . . ?
C27 C273 H27H 111.3(13) . . ?
H27I C273 H27H 105.6(19) . . ?
C27 C273 H27G 112.0(14) . . ?
H27I C273 H27G 105(2) . . ?
H27H C273 H27G 111.1(19) . . ?
C28 C281 H28C 109.9(15) . . ?
C28 C281 H28B 107.9(14) . . ?
H28C C281 H28B 111(2) . . ?
C28 C281 H28A 112.9(16) . . ?
H28C C281 H28A 105(2) . . ?
H28B C281 H28A 110(2) . . ?
C28 C282 H28F 108.0(15) . . ?
C28 C282 H28E 104.5(15) . . ?
H28F C282 H28E 106(2) . . ?
C28 C282 H28D 109.1(15) . . ?
H28F C282 H28D 114(2) . . ?
H28E C282 H28D 114(2) . . ?
C28 C283 H28I 102.2(13) . . ?
C28 C283 H28H 111.5(17) . . ?
H28I C283 H28H 104(2) . . ?
C28 C283 H28G 115.4(18) . . ?
H28I C283 H28G 113(2) . . ?
H28H C283 H28G 109(2) . . ?

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4

