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

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

data_Complex1a
_database_code_depnum_ccdc_archive 'CCDC 1470307'
_audit_update_record             
;
2016-03-23 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_audit_creation_date             2014-12-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4959)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H35 Fe N3 O Si2'
_chemical_formula_sum            'C15 H35 Fe N3 O Si2'
_chemical_formula_weight         385.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H35 Fe N3 O Si2'
_chemical_oxdiff_usercomment     '@ 120 K BRML25'
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'
Fe Fe 0.3463 0.8444 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3546(6)
_cell_length_b                   15.0837(4)
_cell_length_c                   17.2714(10)
_cell_angle_alpha                90
_cell_angle_beta                 127.970(9)
_cell_angle_gamma                90
_cell_volume                     2126.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12899
_cell_measurement_temperature    119.97(18)
_cell_measurement_theta_max      30.2490
_cell_measurement_theta_min      3.6620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.3657
_exptl_crystal_size_mid          0.2421
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.076
_diffrn_reflns_theta_min         2.837
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.97(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -86.00    9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -38.0000   90.0000 95

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -40.00   57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   57.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega  -56.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  -57.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00  101.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  178.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350  -99.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega  -12.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3350   57.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
  8 omega  -20.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412  -99.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
  9 omega  -36.00   59.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.2412   38.0000  120.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0520534000
_diffrn_orient_matrix_UB_12      -0.0285563000
_diffrn_orient_matrix_UB_13      -0.0406167000
_diffrn_orient_matrix_UB_21      -0.0302345000
_diffrn_orient_matrix_UB_22      -0.0182804000
_diffrn_orient_matrix_UB_23      0.0238858000
_diffrn_orient_matrix_UB_31      -0.0626296000
_diffrn_orient_matrix_UB_32      0.0325911000
_diffrn_orient_matrix_UB_33      -0.0222054000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5349
_reflns_number_total             6463
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0302P)²+0.7753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0826
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C),
 C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C14(H14A,H14B,H14C),
  C11(H11A,H11B,H11C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.25669(3) 0.76262(2) 0.39705(2) 0.01695(6) Uani 1 1 d . . . . .
Si1 Si 0.29863(5) 0.77740(3) 0.22984(3) 0.01624(9) Uani 1 1 d . . . . .
Si2 Si 0.55989(5) 0.68973(3) 0.42586(3) 0.01991(10) Uani 1 1 d . . . . .
O1 O 0.39154(14) 0.83630(7) 0.51518(8) 0.0229(2) Uani 1 1 d . . . . .
C13 C 0.6074(3) 0.60045(14) 0.37113(15) 0.0423(5) Uani 1 1 d . . . . .
H13A H 0.5246 0.5553 0.3431 0.063 Uiso 1 1 calc GR . . . .
H13B H 0.7122 0.5749 0.4214 0.063 Uiso 1 1 calc GR . . . .
H13C H 0.6096 0.6255 0.3208 0.063 Uiso 1 1 calc GR . . . .
N2 N 0.09165(17) 0.64622(8) 0.35393(10) 0.0219(3) Uani 1 1 d . . . . .
C8 C 0.0831(2) 0.61573(12) 0.43188(13) 0.0312(4) Uani 1 1 d . . . . .
H8A H 0.1846 0.5878 0.4832 0.047 Uiso 1 1 calc GR . . . .
H8B H -0.0049 0.5740 0.4049 0.047 Uiso 1 1 calc GR . . . .
H8C H 0.0641 0.6656 0.4582 0.047 Uiso 1 1 calc GR . . . .
N3 N 0.37310(16) 0.73790(8) 0.34314(9) 0.0169(3) Uani 1 1 d . . . . .
C5 C -0.1085(2) 0.94180(11) 0.36489(15) 0.0321(4) Uani 1 1 d . . . . .
H5A H -0.1894 0.9405 0.2947 0.048 Uiso 1 1 calc GR . . . .
H5B H -0.0901 1.0020 0.3874 0.048 Uiso 1 1 calc GR . . . .
H5C H -0.1466 0.9079 0.3943 0.048 Uiso 1 1 calc GR . . . .
C9 C 0.1276(2) 0.56990(11) 0.31636(15) 0.0333(4) Uani 1 1 d . . . . .
H9A H 0.1401 0.5901 0.2686 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.0391 0.5281 0.2863 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.2271 0.5418 0.3697 0.050 Uiso 1 1 calc GR . . . .
N1 N 0.05039(16) 0.82447(8) 0.36018(9) 0.0197(3) Uani 1 1 d . . . . .
C3 C 0.1960(2) 0.95126(10) 0.46118(12) 0.0233(3) Uani 1 1 d . . . . .
H3 H 0.1852 1.0116 0.4669 0.028 Uiso 1 1 calc R . . . .
C1 C 0.4937(2) 0.97325(11) 0.59849(13) 0.0305(4) Uani 1 1 d . . . . .
H1A H 0.5296 0.9529 0.6616 0.046 Uiso 1 1 calc GR . . . .
H1B H 0.4589 1.0339 0.5895 0.046 Uiso 1 1 calc GR . . . .
H1C H 0.5824 0.9689 0.5949 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.4606(2) 0.82319(12) 0.22329(13) 0.0286(4) Uani 1 1 d . . . . .
H12A H 0.5161 0.8713 0.2690 0.043 Uiso 1 1 calc GR . . . .
H12B H 0.4103 0.8443 0.1580 0.043 Uiso 1 1 calc GR . . . .
H12C H 0.5380 0.7774 0.2395 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.3524(2) 0.91682(10) 0.51906(11) 0.0212(3) Uani 1 1 d . . . . .
C6 C -0.1003(2) 0.77176(11) 0.30258(13) 0.0278(4) Uani 1 1 d . . . . .
H6A H -0.1866 0.8047 0.2450 0.033 Uiso 1 1 calc R . . . .
H6B H -0.1360 0.7584 0.3417 0.033 Uiso 1 1 calc R . . . .
C4 C 0.0494(2) 0.90255(10) 0.39349(12) 0.0211(3) Uani 1 1 d . . . . .
C10 C 0.1494(2) 0.87015(10) 0.19174(12) 0.0244(3) Uani 1 1 d . . . . .
H10A H 0.0595 0.8489 0.1893 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.1090 0.8913 0.1280 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.2034 0.9176 0.2384 0.037 Uiso 1 1 calc GR . . . .
C14 C 0.7315(2) 0.77179(13) 0.48627(14) 0.0371(5) Uani 1 1 d . . . . .
H14A H 0.8336 0.7417 0.5321 0.056 Uiso 1 1 calc GR . . . .
H14B H 0.7159 0.8152 0.5205 0.056 Uiso 1 1 calc GR . . . .
H14C H 0.7330 0.8006 0.4373 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.1915(2) 0.68859(10) 0.13400(11) 0.0238(3) Uani 1 1 d . . . . .
H11A H 0.2637 0.6389 0.1541 0.036 Uiso 1 1 calc GR . . . .
H11B H 0.1608 0.7113 0.0728 0.036 Uiso 1 1 calc GR . . . .
H11C H 0.0952 0.6701 0.1260 0.036 Uiso 1 1 calc GR . . . .
C7 C -0.0654(2) 0.68634(11) 0.27180(12) 0.0269(4) Uani 1 1 d . . . . .
H7A H -0.1535 0.6445 0.2486 0.032 Uiso 1 1 calc R . . . .
H7B H -0.0619 0.6986 0.2180 0.032 Uiso 1 1 calc R . . . .
C15 C 0.5734(2) 0.63787(12) 0.52958(13) 0.0306(4) Uani 1 1 d . . . . .
H15A H 0.4974 0.5894 0.5049 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.5471 0.6814 0.5585 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.6826 0.6163 0.5783 0.046 Uiso 1 1 calc GR . . . .


_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 O1 1.9601(11) . ?
Fe1 N2 2.2342(13) . ?
Fe1 N3 1.9596(13) . ?
Fe1 N1 2.0409(13) . ?
Si1 N3 1.7094(13) . ?
Si1 C12 1.8802(17) . ?
Si1 C10 1.8782(16) . ?
Si1 C11 1.8722(16) . ?
Si2 C13 1.8763(19) . ?
Si2 N3 1.7058(13) . ?
Si2 C14 1.8700(19) . ?
Si2 C15 1.8794(18) . ?
O1 C2 1.2950(19) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N2 C8 1.476(2) . ?
N2 C9 1.477(2) . ?
N2 C7 1.478(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C4 1.508(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N1 C6 1.465(2) . ?
N1 C4 1.314(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.379(2) . ?
C3 C4 1.424(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.509(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.520(2) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
O1 Fe1 N2 134.54(5) . . ?
O1 Fe1 N1 90.24(5) . . ?
N3 Fe1 O1 110.48(5) . . ?
N3 Fe1 N2 105.08(5) . . ?
N3 Fe1 N1 140.40(5) . . ?
N1 Fe1 N2 79.40(5) . . ?
N3 Si1 C12 113.95(7) . . ?
N3 Si1 C10 110.80(7) . . ?
N3 Si1 C11 111.56(7) . . ?
C10 Si1 C12 106.10(8) . . ?
C11 Si1 C12 105.94(8) . . ?
C11 Si1 C10 108.13(8) . . ?
C13 Si2 C15 107.02(9) . . ?
N3 Si2 C13 113.40(8) . . ?
N3 Si2 C14 112.57(8) . . ?
N3 Si2 C15 110.90(8) . . ?
C14 Si2 C13 107.61(11) . . ?
C14 Si2 C15 104.82(9) . . ?
C2 O1 Fe1 122.71(10) . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 N2 Fe1 113.81(10) . . ?
C8 N2 C9 109.31(13) . . ?
C8 N2 C7 110.80(14) . . ?
C9 N2 Fe1 114.26(10) . . ?
C9 N2 C7 108.86(13) . . ?
C7 N2 Fe1 99.35(9) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 N3 Fe1 120.10(7) . . ?
Si2 N3 Fe1 113.26(7) . . ?
Si2 N3 Si1 126.00(8) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 N1 Fe1 115.91(10) . . ?
C4 N1 Fe1 124.20(11) . . ?
C4 N1 C6 119.44(14) . . ?
C2 C3 H3 117.1 . . ?
C2 C3 C4 125.76(14) . . ?
C4 C3 H3 117.1 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C2 C3 125.54(15) . . ?
O1 C2 C1 114.65(15) . . ?
C3 C2 C1 119.72(15) . . ?
N1 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
N1 C6 C7 108.32(14) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
N1 C4 C5 120.52(15) . . ?
N1 C4 C3 122.03(14) . . ?
C3 C4 C5 117.37(15) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C7 C6 111.68(13) . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C6 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Fe1 O1 C2 C3 24.7(2) . . . . ?
Fe1 O1 C2 C1 -158.62(11) . . . . ?
Fe1 N2 C7 C6 -53.53(14) . . . . ?
Fe1 N1 C6 C7 -8.62(17) . . . . ?
Fe1 N1 C4 C5 -177.90(11) . . . . ?
Fe1 N1 C4 C3 -1.2(2) . . . . ?
C13 Si2 N3 Fe1 140.18(9) . . . . ?
C13 Si2 N3 Si1 -49.05(13) . . . . ?
C8 N2 C7 C6 66.48(17) . . . . ?
C9 N2 C7 C6 -173.29(14) . . . . ?
N1 C6 C7 N2 44.52(19) . . . . ?
C12 Si1 N3 Fe1 137.96(8) . . . . ?
C12 Si1 N3 Si2 -32.24(12) . . . . ?
C2 C3 C4 C5 158.47(16) . . . . ?
C2 C3 C4 N1 -18.4(2) . . . . ?
C6 N1 C4 C5 -5.9(2) . . . . ?
C6 N1 C4 C3 170.88(14) . . . . ?
C4 N1 C6 C7 178.70(14) . . . . ?
C4 C3 C2 O1 5.9(3) . . . . ?
C4 C3 C2 C1 -170.61(15) . . . . ?
C10 Si1 N3 Fe1 18.39(10) . . . . ?
C10 Si1 N3 Si2 -151.81(9) . . . . ?
C14 Si2 N3 Fe1 -97.35(10) . . . . ?
C14 Si2 N3 Si1 73.43(12) . . . . ?
C11 Si1 N3 Fe1 -102.14(9) . . . . ?
C11 Si1 N3 Si2 87.67(10) . . . . ?
C15 Si2 N3 Fe1 19.74(10) . . . . ?
C15 Si2 N3 Si1 -169.49(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4 15 -17 0.1362 4.0000 15.0000 -17.0000 0.0539 -0.8012 0.6158
-14 1 19 0.1063 -14.0000 1.0000 19.0000 -0.0715 0.8588 0.4875
1 -16 11 0.1701 1.0000 -16.0000 11.0000 -0.0419 0.5250 -0.8283
11 -12 -6 0.1432 11.0000 -12.0000 -6.0000 0.0138 -0.2565 -0.9468
-4 -15 -8 0.0625 -4.0000 -15.0000 -8.0000 0.9615 0.2041 -0.0607
4 15 8 0.0625 4.0000 15.0000 8.0000 -0.9615 -0.2041 0.0607
-8 15 0 0.1787 -8.0000 15.0000 -0.0000 -0.0119 -0.0323 0.9899
13 3 -20 0.1301 13.0000 3.0000 -20.0000 0.0500 -0.9256 -0.2723
-13 -5 22 0.0876 -13.0000 -5.0000 22.0000 -0.0741 1.0099 0.1627
-1 8 19 0.0791 -1.0000 8.0000 19.0000 -0.9481 0.3378 -0.0985

_olex2_submission_special_instructions 'No special instructions were received'
_solvent_exptl_crystal_recrystallization_method Hexane
####################################################################### 
# 
# 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_Complex2a
_database_code_depnum_ccdc_archive 'CCDC 1470308'
_audit_update_record             
;
2016-03-23 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_audit_creation_date             2015-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H34 Fe N2 O2 Si2'
_chemical_formula_sum            'C16 H34 Fe N2 O2 Si2'
_chemical_formula_weight         398.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H34 Fe N2 O2 Si2'
_chemical_oxdiff_usercomment     '@ 120 K BRML55'
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'
Fe Fe 0.3463 0.8444 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.06239(9)
_cell_length_b                   9.46682(8)
_cell_length_c                   18.89946(16)
_cell_angle_alpha                90
_cell_angle_beta                 91.0690(7)
_cell_angle_gamma                90
_cell_volume                     2157.80(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22160
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      30.8570
_cell_measurement_theta_min      3.4560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.5458
_exptl_crystal_size_mid          0.4191
_exptl_crystal_size_min          0.1544
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44886
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.120
_diffrn_reflns_theta_min         2.735
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3147
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975  -99.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975   19.0000   30.0000 115

#__ type_ start__ end____ width___ exp.time_
  3 omega  -56.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -57.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
  4 omega  -56.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -57.0000  120.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega   -8.00   87.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   38.0000  120.0000 95

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -99.0000 -150.0000 74

#__ type_ start__ end____ width___ exp.time_
  7 omega  -12.00   85.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   57.0000    0.0000 97

#__ type_ start__ end____ width___ exp.time_
  8 omega   -8.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   38.0000  -90.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0565233000
_diffrn_orient_matrix_UB_12      -0.0140677000
_diffrn_orient_matrix_UB_13      -0.0069472000
_diffrn_orient_matrix_UB_21      0.0141483000
_diffrn_orient_matrix_UB_22      0.0696554000
_diffrn_orient_matrix_UB_23      0.0106382000
_diffrn_orient_matrix_UB_31      0.0080319000
_diffrn_orient_matrix_UB_32      -0.0237529000
_diffrn_orient_matrix_UB_33      0.0353166000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5798
_reflns_number_total             6597
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         6597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+0.7663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.64606(2) 0.38647(2) 0.61487(2) 0.01685(5) Uani 1 1 d . . . . .
Si1 Si 0.88197(3) 0.42742(4) 0.68410(2) 0.02063(7) Uani 1 1 d . . . . .
Si2 Si 0.84998(3) 0.22579(4) 0.55968(2) 0.02166(8) Uani 1 1 d . . . . .
O1 O 0.55628(7) 0.21494(9) 0.62407(5) 0.02430(18) Uani 1 1 d . . . . .
O2 O 0.64128(7) 0.56113(9) 0.54284(5) 0.02327(18) Uani 1 1 d . . . . .
N1 N 0.51464(8) 0.50467(11) 0.64930(5) 0.0206(2) Uani 1 1 d . . . . .
N2 N 0.80527(8) 0.35226(11) 0.61698(5) 0.01952(19) Uani 1 1 d . . . . .
C1 C 0.42497(12) 0.05003(15) 0.66487(7) 0.0308(3) Uani 1 1 d . . . . .
H1A H 0.4034 0.0158 0.6188 0.046 Uiso 1 1 calc GR . . . .
H1B H 0.3624 0.0469 0.6955 0.046 Uiso 1 1 calc GR . . . .
H1C H 0.4833 -0.0082 0.6841 0.046 Uiso 1 1 calc GR . . . .
C2 C 0.46565(10) 0.20070(14) 0.65892(6) 0.0228(2) Uani 1 1 d . . . . .
C3 C 0.40535(10) 0.30908(15) 0.68751(6) 0.0246(3) Uani 1 1 d . . . . .
H3 H 0.3454 0.2836 0.7150 0.030 Uiso 1 1 calc R . . . .
C4 C 0.42528(10) 0.45625(14) 0.67944(6) 0.0220(2) Uani 1 1 d . . . . .
C5 C 0.33567(11) 0.55436(17) 0.70568(8) 0.0320(3) Uani 1 1 d . . . . .
H5A H 0.3690 0.6285 0.7334 0.048 Uiso 1 1 calc GR . . . .
H5B H 0.2850 0.5021 0.7343 0.048 Uiso 1 1 calc GR . . . .
H5C H 0.2962 0.5946 0.6660 0.048 Uiso 1 1 calc GR . . . .
C6 C 0.52529(11) 0.65493(13) 0.63152(7) 0.0247(2) Uani 1 1 d . . . . .
H6A H 0.5825 0.6983 0.6610 0.030 Uiso 1 1 calc R . . . .
H6B H 0.4559 0.7035 0.6396 0.030 Uiso 1 1 calc R . . . .
C7 C 0.55531(10) 0.66568(13) 0.55458(7) 0.0230(2) Uani 1 1 d . . . . .
H7 H 0.4902 0.6439 0.5248 0.028 Uiso 1 1 calc R . . . .
C8 C 0.60482(12) 0.80757(14) 0.53190(8) 0.0298(3) Uani 1 1 d . . . . .
H8A H 0.5620 0.8480 0.4930 0.036 Uiso 1 1 calc R . . . .
H8B H 0.6059 0.8739 0.5710 0.036 Uiso 1 1 calc R . . . .
C9 C 0.72185(12) 0.77386(16) 0.50917(10) 0.0389(3) Uani 1 1 d . . . . .
H9A H 0.7403 0.8263 0.4669 0.047 Uiso 1 1 calc R . . . .
H9B H 0.7752 0.7970 0.5464 0.047 Uiso 1 1 calc R . . . .
C10 C 0.72124(11) 0.61731(14) 0.49476(7) 0.0283(3) Uani 1 1 d . . . . .
H10A H 0.6993 0.5981 0.4461 0.034 Uiso 1 1 calc R . . . .
H10B H 0.7940 0.5767 0.5039 0.034 Uiso 1 1 calc R . . . .
C11 C 0.85625(12) 0.34122(17) 0.77155(7) 0.0345(3) Uani 1 1 d . . . . .
H11A H 0.7791 0.3489 0.7824 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.8999 0.3873 0.8078 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.8766 0.2433 0.7692 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.84611(13) 0.61882(15) 0.69341(8) 0.0344(3) Uani 1 1 d . . . . .
H12A H 0.8682 0.6689 0.6518 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.8842 0.6572 0.7341 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.7676 0.6285 0.6991 0.052 Uiso 1 1 calc GR . . . .
C13 C 1.03572(11) 0.41971(17) 0.67126(8) 0.0335(3) Uani 1 1 d . . . . .
H13A H 1.0578 0.3235 0.6639 0.050 Uiso 1 1 calc GR . . . .
H13B H 1.0733 0.4565 0.7125 0.050 Uiso 1 1 calc GR . . . .
H13C H 1.0547 0.4752 0.6307 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.89302(15) 0.06069(16) 0.60701(9) 0.0439(4) Uani 1 1 d . . . . .
H14A H 0.9518 0.0819 0.6403 0.066 Uiso 1 1 calc GR . . . .
H14B H 0.9185 -0.0074 0.5733 0.066 Uiso 1 1 calc GR . . . .
H14C H 0.8309 0.0227 0.6317 0.066 Uiso 1 1 calc GR . . . .
C15 C 0.96894(13) 0.28565(19) 0.50468(9) 0.0440(4) Uani 1 1 d . . . . .
H15A H 0.9528 0.3772 0.4852 0.066 Uiso 1 1 calc GR . . . .
H15B H 0.9800 0.2196 0.4669 0.066 Uiso 1 1 calc GR . . . .
H15C H 1.0350 0.2908 0.5337 0.066 Uiso 1 1 calc GR . . . .
C16 C 0.73771(11) 0.17899(16) 0.49376(7) 0.0298(3) Uani 1 1 d . . . . .
H16A H 0.6753 0.1410 0.5181 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.7651 0.1099 0.4613 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.7154 0.2622 0.4682 0.045 Uiso 1 1 calc GR . . . .


_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 O1 1.9614(9) . ?
Fe1 O2 2.1418(9) . ?
Fe1 N1 2.0559(10) . ?
Fe1 N2 1.9472(9) . ?
Si1 N2 1.7110(10) . ?
Si1 C11 1.8742(14) . ?
Si1 C12 1.8719(15) . ?
Si1 C13 1.8763(14) . ?
Si2 N2 1.7084(10) . ?
Si2 C14 1.8695(16) . ?
Si2 C15 1.8752(15) . ?
Si2 C16 1.8761(14) . ?
O1 C2 1.2937(14) . ?
O2 C7 1.4536(14) . ?
O2 C10 1.4393(15) . ?
N1 C4 1.3112(15) . ?
N1 C6 1.4678(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.5132(18) . ?
C2 C3 1.3743(18) . ?
C3 H3 0.9300 . ?
C3 C4 1.4225(19) . ?
C4 C5 1.5156(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.5085(18) . ?
C7 H7 0.9800 . ?
C7 C8 1.5343(18) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.517(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.507(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
O1 Fe1 O2 133.40(4) . . ?
O1 Fe1 N1 89.56(4) . . ?
N1 Fe1 O2 76.66(4) . . ?
N2 Fe1 O1 113.98(4) . . ?
N2 Fe1 O2 98.99(4) . . ?
N2 Fe1 N1 148.22(4) . . ?
N2 Si1 C11 112.12(6) . . ?
N2 Si1 C12 110.46(6) . . ?
N2 Si1 C13 114.21(6) . . ?
C11 Si1 C13 106.11(7) . . ?
C12 Si1 C11 107.23(7) . . ?
C12 Si1 C13 106.29(7) . . ?
N2 Si2 C14 111.76(7) . . ?
N2 Si2 C15 113.17(6) . . ?
N2 Si2 C16 110.73(5) . . ?
C14 Si2 C15 108.02(9) . . ?
C14 Si2 C16 108.11(7) . . ?
C15 Si2 C16 104.69(7) . . ?
C2 O1 Fe1 127.20(8) . . ?
C7 O2 Fe1 116.07(7) . . ?
C10 O2 Fe1 132.54(8) . . ?
C10 O2 C7 109.46(9) . . ?
C4 N1 Fe1 126.31(9) . . ?
C4 N1 C6 120.96(10) . . ?
C6 N1 Fe1 112.57(7) . . ?
Si1 N2 Fe1 117.74(5) . . ?
Si2 N2 Fe1 115.25(5) . . ?
Si2 N2 Si1 126.06(6) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 114.48(12) . . ?
O1 C2 C3 125.51(12) . . ?
C3 C2 C1 119.98(11) . . ?
C2 C3 H3 116.7 . . ?
C2 C3 C4 126.67(11) . . ?
C4 C3 H3 116.7 . . ?
N1 C4 C3 122.07(11) . . ?
N1 C4 C5 121.67(12) . . ?
C3 C4 C5 116.24(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
N1 C6 C7 108.04(10) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
O2 C7 C6 106.62(10) . . ?
O2 C7 H7 109.6 . . ?
O2 C7 C8 105.72(10) . . ?
C6 C7 H7 109.6 . . ?
C6 C7 C8 115.47(11) . . ?
C8 C7 H7 109.6 . . ?
C7 C8 H8A 110.7 . . ?
C7 C8 H8B 110.7 . . ?
H8A C8 H8B 108.8 . . ?
C9 C8 C7 105.31(11) . . ?
C9 C8 H8A 110.7 . . ?
C9 C8 H8B 110.7 . . ?
C8 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 C8 104.87(11) . . ?
C10 C9 H9A 110.8 . . ?
C10 C9 H9B 110.8 . . ?
O2 C10 C9 104.50(11) . . ?
O2 C10 H10A 110.9 . . ?
O2 C10 H10B 110.9 . . ?
C9 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
Fe1 O1 C2 C1 -171.40(8) . . . . ?
Fe1 O1 C2 C3 10.64(18) . . . . ?
Fe1 O2 C7 C6 24.00(12) . . . . ?
Fe1 O2 C7 C8 147.38(8) . . . . ?
Fe1 O2 C10 C9 -131.76(11) . . . . ?
Fe1 N1 C4 C3 -4.62(17) . . . . ?
Fe1 N1 C4 C5 177.25(9) . . . . ?
Fe1 N1 C6 C7 48.00(11) . . . . ?
O1 C2 C3 C4 5.6(2) . . . . ?
O2 C7 C8 C9 -1.23(14) . . . . ?
N1 C6 C7 O2 -44.69(13) . . . . ?
N1 C6 C7 C8 -161.77(10) . . . . ?
C1 C2 C3 C4 -172.24(12) . . . . ?
C2 C3 C4 N1 -8.4(2) . . . . ?
C2 C3 C4 C5 169.85(12) . . . . ?
C4 N1 C6 C7 -127.57(12) . . . . ?
C6 N1 C4 C3 170.30(11) . . . . ?
C6 N1 C4 C5 -7.83(17) . . . . ?
C6 C7 C8 C9 116.36(13) . . . . ?
C7 O2 C10 C9 31.34(14) . . . . ?
C7 C8 C9 C10 19.47(16) . . . . ?
C8 C9 C10 O2 -30.85(15) . . . . ?
C10 O2 C7 C6 -142.21(11) . . . . ?
C10 O2 C7 C8 -18.83(13) . . . . ?
C11 Si1 N2 Fe1 71.20(8) . . . . ?
C11 Si1 N2 Si2 -97.02(9) . . . . ?
C12 Si1 N2 Fe1 -48.34(8) . . . . ?
C12 Si1 N2 Si2 143.45(8) . . . . ?
C13 Si1 N2 Fe1 -168.06(7) . . . . ?
C13 Si1 N2 Si2 23.72(10) . . . . ?
C14 Si2 N2 Fe1 -107.72(8) . . . . ?
C14 Si2 N2 Si1 60.76(10) . . . . ?
C15 Si2 N2 Fe1 130.06(8) . . . . ?
C15 Si2 N2 Si1 -61.46(10) . . . . ?
C16 Si2 N2 Fe1 12.87(8) . . . . ?
C16 Si2 N2 Si1 -178.65(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 8 -21 0.2685 -2.0000 8.0000 -21.0000 -0.0797 0.3055 -0.9477
-2 -10 -17 0.2045 -2.0000 -10.0000 -17.0000 0.1457 -0.9057 -0.3789
1 -12 11 0.1970 1.0000 -12.0000 11.0000 0.1489 -0.7047 0.6815
1 11 15 0.1646 1.0000 11.0000 15.0000 -0.2024 0.9399 0.2765
16 3 0 0.0772 16.0000 3.0000 0.0000 0.8622 0.4353 0.0573
-16 -3 0 0.0772 -16.0000 -3.0000 -0.0000 -0.8622 -0.4353 -0.0573
4 5 -24 0.2517 4.0000 5.0000 -24.0000 0.3225 0.1496 -0.9342
3 -7 22 0.2617 3.0000 -7.0000 22.0000 0.1152 -0.2111 0.9673
-3 13 7 0.2088 -3.0000 13.0000 7.0000 -0.4011 0.9375 -0.0857
-14 -6 -9 0.1369 -14.0000 -6.0000 -9.0000 -0.6444 -0.7118 -0.2878
-13 -8 5 0.1400 -13.0000 -8.0000 5.0000 -0.6570 -0.6880 0.2622
-5 -7 21 0.2441 -5.0000 -7.0000 21.0000 -0.3300 -0.3349 0.8678
-14 7 6 0.1412 -14.0000 7.0000 6.0000 -0.9315 0.3533 -0.0668
-11 3 19 0.2274 -11.0000 3.0000 19.0000 -0.7960 0.2555 0.5114
8 -12 -6 0.2397 8.0000 -12.0000 -6.0000 0.6627 -0.7865 0.1374

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Hexane
####################################################################### 
# 
# 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_Complex3a
_database_code_depnum_ccdc_archive 'CCDC 1470309'
_audit_update_record             
;
2016-03-23 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_audit_creation_date             2015-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H31 Fe N3 O Si2'
_chemical_formula_sum            'C17 H31 Fe N3 O Si2'
_chemical_formula_weight         405.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H31 Fe N3 O Si2'
_chemical_oxdiff_usercomment     '@ 120 K BRML60'
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'
Fe Fe 0.3463 0.8444 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.8709(5)
_cell_length_b                   16.3660(5)
_cell_length_c                   8.6899(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.421(3)
_cell_angle_gamma                90
_cell_volume                     2195.50(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11441
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      28.1380
_cell_measurement_theta_min      3.3560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'intense green'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.4586
_exptl_crystal_size_mid          0.1651
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            38643
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.665
_diffrn_reflns_theta_min         2.712
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -99.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -12.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5247   38.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5247   38.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega  -62.00   33.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5247  -38.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5247  -99.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega  -16.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5247   57.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
  7 omega  -62.00   -9.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5247  -38.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
  8 omega   13.00   79.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       10.5247 -146.0000 -113.4498 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0237757000
_diffrn_orient_matrix_UB_12      0.0352618000
_diffrn_orient_matrix_UB_13      0.0317230000
_diffrn_orient_matrix_UB_21      -0.0308984000
_diffrn_orient_matrix_UB_22      0.0250397000
_diffrn_orient_matrix_UB_23      -0.0508693000
_diffrn_orient_matrix_UB_31      -0.0243322000
_diffrn_orient_matrix_UB_32      0.0025962000
_diffrn_orient_matrix_UB_33      0.0587394000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4655
_reflns_number_total             5793
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5793
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0257P)²+1.7038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0915
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.28483(2) 0.42347(2) 0.34770(3) 0.02236(9) Uani 1 1 d . . . . .
Si1 Si 0.22830(4) 0.51929(4) 0.03021(7) 0.02713(14) Uani 1 1 d . . . . .
Si2 Si 0.19343(4) 0.59279(4) 0.33237(7) 0.02767(14) Uani 1 1 d . . . . .
O1 O 0.34531(9) 0.45096(9) 0.56476(16) 0.0271(3) Uani 1 1 d . . . . .
N1 N 0.36503(11) 0.32370(10) 0.35768(19) 0.0224(3) Uani 1 1 d . . . . .
N2 N 0.19532(11) 0.32808(11) 0.2520(2) 0.0248(4) Uani 1 1 d . . . . .
N3 N 0.23096(11) 0.51859(10) 0.2275(2) 0.0258(4) Uani 1 1 d . . . . .
C1 C 0.47070(15) 0.49334(14) 0.7536(3) 0.0333(5) Uani 1 1 d . . . . .
H1A H 0.4632 0.5493 0.7203 0.050 Uiso 1 1 calc GR . . . .
H1B H 0.5314 0.4807 0.7839 0.050 Uiso 1 1 calc GR . . . .
H1C H 0.4452 0.4849 0.8423 0.050 Uiso 1 1 calc GR . . . .
C2 C 0.42728(14) 0.43844(13) 0.6194(2) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.47493(13) 0.37788(13) 0.5682(2) 0.0259(4) Uani 1 1 d . . . . .
H3 H 0.5341 0.3768 0.6131 0.031 Uiso 1 1 calc R . . . .
C4 C 0.44182(13) 0.31680(12) 0.4530(2) 0.0242(4) Uani 1 1 d . . . . .
C5 C 0.49787(15) 0.24253(14) 0.4499(3) 0.0355(5) Uani 1 1 d . . . . .
H5A H 0.4742 0.1967 0.4946 0.053 Uiso 1 1 calc GR . . . .
H5B H 0.5555 0.2533 0.5105 0.053 Uiso 1 1 calc GR . . . .
H5C H 0.4996 0.2304 0.3426 0.053 Uiso 1 1 calc GR . . . .
C6 C 0.32893(13) 0.25495(12) 0.2560(2) 0.0260(4) Uani 1 1 d . . . . .
H6A H 0.3484 0.2040 0.3094 0.031 Uiso 1 1 calc R . . . .
H6B H 0.3493 0.2569 0.1591 0.031 Uiso 1 1 calc R . . . .
C7 C 0.23124(13) 0.25845(12) 0.2171(2) 0.0236(4) Uani 1 1 d . . . . .
C8 C 0.18185(15) 0.19299(14) 0.1462(2) 0.0318(5) Uani 1 1 d . . . . .
H8 H 0.2082 0.1451 0.1237 0.038 Uiso 1 1 calc R . . . .
C9 C 0.09255(16) 0.20004(16) 0.1095(3) 0.0382(6) Uani 1 1 d . . . . .
H9 H 0.0580 0.1567 0.0630 0.046 Uiso 1 1 calc R . . . .
C10 C 0.05531(15) 0.27217(16) 0.1428(3) 0.0368(6) Uani 1 1 d . . . . .
H10 H -0.0046 0.2784 0.1178 0.044 Uiso 1 1 calc R . . . .
C11 C 0.10829(14) 0.33454(15) 0.2134(3) 0.0317(5) Uani 1 1 d . . . . .
H11 H 0.0831 0.3832 0.2354 0.038 Uiso 1 1 calc R . . . .
C12 C 0.2820(2) 0.61029(16) -0.0354(4) 0.0514(7) Uani 1 1 d . . . . .
H12A H 0.2492 0.6585 -0.0256 0.077 Uiso 1 1 calc GR . . . .
H12B H 0.2848 0.6034 -0.1438 0.077 Uiso 1 1 calc GR . . . .
H12C H 0.3395 0.6157 0.0296 0.077 Uiso 1 1 calc GR . . . .
C13 C 0.11431(17) 0.5123(2) -0.0946(3) 0.0537(8) Uani 1 1 d . . . . .
H13A H 0.0868 0.4643 -0.0659 0.081 Uiso 1 1 calc GR . . . .
H13B H 0.1158 0.5093 -0.2043 0.081 Uiso 1 1 calc GR . . . .
H13C H 0.0823 0.5598 -0.0773 0.081 Uiso 1 1 calc GR . . . .
C14 C 0.28766(15) 0.42870(13) -0.0239(3) 0.0312(5) Uani 1 1 d . . . . .
H14A H 0.3435 0.4247 0.0477 0.047 Uiso 1 1 calc GR . . . .
H14B H 0.2948 0.4350 -0.1300 0.047 Uiso 1 1 calc GR . . . .
H14C H 0.2551 0.3799 -0.0172 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.1214(2) 0.66960(18) 0.2039(3) 0.0556(8) Uani 1 1 d . . . . .
H15A H 0.1498 0.6900 0.1255 0.083 Uiso 1 1 calc GR . . . .
H15B H 0.1098 0.7140 0.2681 0.083 Uiso 1 1 calc GR . . . .
H15C H 0.0679 0.6439 0.1526 0.083 Uiso 1 1 calc GR . . . .
C16 C 0.28324(18) 0.65180(17) 0.4595(4) 0.0571(8) Uani 1 1 d . . . . .
H16A H 0.3245 0.6147 0.5212 0.086 Uiso 1 1 calc GR . . . .
H16B H 0.2604 0.6867 0.5288 0.086 Uiso 1 1 calc GR . . . .
H16C H 0.3112 0.6844 0.3941 0.086 Uiso 1 1 calc GR . . . .
C17 C 0.12779(19) 0.54744(17) 0.4633(3) 0.0492(7) Uani 1 1 d . . . . .
H17A H 0.0775 0.5213 0.3997 0.074 Uiso 1 1 calc GR . . . .
H17B H 0.1101 0.5898 0.5255 0.074 Uiso 1 1 calc GR . . . .
H17C H 0.1620 0.5079 0.5322 0.074 Uiso 1 1 calc GR . . . .


_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 O1 1.9599(14) . ?
Fe1 N1 2.0598(16) . ?
Fe1 N2 2.1443(17) . ?
Fe1 N3 1.9574(17) . ?
Si1 N3 1.7052(18) . ?
Si1 C12 1.869(3) . ?
Si1 C13 1.885(3) . ?
Si1 C14 1.874(2) . ?
Si2 N3 1.7064(18) . ?
Si2 C15 1.881(3) . ?
Si2 C16 1.858(3) . ?
Si2 C17 1.866(3) . ?
O1 C2 1.293(2) . ?
N1 C4 1.310(3) . ?
N1 C6 1.463(3) . ?
N2 C7 1.340(3) . ?
N2 C11 1.348(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.507(3) . ?
C2 C3 1.381(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.426(3) . ?
C4 C5 1.510(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.509(3) . ?
C7 C8 1.385(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(3) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
O1 Fe1 N1 88.95(6) . . ?
O1 Fe1 N2 132.28(6) . . ?
N1 Fe1 N2 77.67(7) . . ?
N3 Fe1 O1 112.75(7) . . ?
N3 Fe1 N1 147.36(7) . . ?
N3 Fe1 N2 101.77(7) . . ?
N3 Si1 C12 113.91(11) . . ?
N3 Si1 C13 112.01(11) . . ?
N3 Si1 C14 110.51(9) . . ?
C12 Si1 C13 108.50(14) . . ?
C12 Si1 C14 105.23(11) . . ?
C14 Si1 C13 106.19(13) . . ?
N3 Si2 C15 113.45(11) . . ?
N3 Si2 C16 111.87(11) . . ?
N3 Si2 C17 110.87(11) . . ?
C16 Si2 C15 106.37(14) . . ?
C16 Si2 C17 107.70(15) . . ?
C17 Si2 C15 106.22(13) . . ?
C2 O1 Fe1 122.89(12) . . ?
C4 N1 Fe1 124.76(14) . . ?
C4 N1 C6 119.49(17) . . ?
C6 N1 Fe1 115.64(12) . . ?
C7 N2 Fe1 115.38(13) . . ?
C7 N2 C11 118.38(19) . . ?
C11 N2 Fe1 126.01(15) . . ?
Si1 N3 Fe1 116.60(9) . . ?
Si1 N3 Si2 127.01(10) . . ?
Si2 N3 Fe1 116.38(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 115.47(18) . . ?
O1 C2 C3 125.08(19) . . ?
C3 C2 C1 119.39(19) . . ?
C2 C3 H3 117.0 . . ?
C2 C3 C4 126.08(19) . . ?
C4 C3 H3 117.0 . . ?
N1 C4 C3 121.39(18) . . ?
N1 C4 C5 121.56(19) . . ?
C3 C4 C5 117.02(18) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
N1 C6 C7 110.14(16) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
N2 C7 C6 116.76(17) . . ?
N2 C7 C8 122.1(2) . . ?
C8 C7 C6 121.09(19) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.8(2) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(2) . . ?
C11 C10 H10 120.6 . . ?
N2 C11 C10 122.6(2) . . ?
N2 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Fe1 O1 C2 C1 154.19(14) . . . . ?
Fe1 O1 C2 C3 -28.5(3) . . . . ?
Fe1 N1 C4 C3 4.0(3) . . . . ?
Fe1 N1 C4 C5 -178.20(15) . . . . ?
Fe1 N1 C6 C7 -22.7(2) . . . . ?
Fe1 N2 C7 C6 2.6(2) . . . . ?
Fe1 N2 C7 C8 -176.26(15) . . . . ?
Fe1 N2 C11 C10 175.58(16) . . . . ?
O1 C2 C3 C4 -3.2(3) . . . . ?
N1 C6 C7 N2 12.6(2) . . . . ?
N1 C6 C7 C8 -168.51(18) . . . . ?
N2 C7 C8 C9 0.4(3) . . . . ?
C1 C2 C3 C4 174.07(19) . . . . ?
C2 C3 C4 N1 15.9(3) . . . . ?
C2 C3 C4 C5 -162.0(2) . . . . ?
C4 N1 C6 C7 153.60(17) . . . . ?
C6 N1 C4 C3 -171.93(18) . . . . ?
C6 N1 C4 C5 5.9(3) . . . . ?
C6 C7 C8 C9 -178.46(19) . . . . ?
C7 N2 C11 C10 1.3(3) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 N2 -0.2(3) . . . . ?
C11 N2 C7 C6 177.49(17) . . . . ?
C11 N2 C7 C8 -1.4(3) . . . . ?
C12 Si1 N3 Fe1 -122.68(13) . . . . ?
C12 Si1 N3 Si2 56.04(17) . . . . ?
C13 Si1 N3 Fe1 113.70(14) . . . . ?
C13 Si1 N3 Si2 -67.57(18) . . . . ?
C14 Si1 N3 Fe1 -4.48(14) . . . . ?
C14 Si1 N3 Si2 174.24(12) . . . . ?
C15 Si2 N3 Fe1 -167.10(13) . . . . ?
C15 Si2 N3 Si1 14.18(19) . . . . ?
C16 Si2 N3 Fe1 72.56(15) . . . . ?
C16 Si2 N3 Si1 -106.17(17) . . . . ?
C17 Si2 N3 Fe1 -47.68(15) . . . . ?
C17 Si2 N3 Si1 133.59(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7 4 12 0.2170 -7.4375 4.3257 11.9621 0.3552 -0.2704 0.8948
21 5 0 0.0543 21.1246 5.2098 0.1595 0.6910 -0.5304 -0.4911
-21 -5 0 0.0478 -21.3418 -5.0398 0.2750 -0.6764 0.5192 0.5224
-14 -4 11 0.1997 -13.9198 -4.3780 10.8183 -0.1421 -0.2298 0.9628
-9 21 -1 0.0708 -8.7092 20.9615 -0.7429 0.5085 0.8318 0.2227
16 -3 -10 0.1920 16.2334 -2.6744 -10.1506 -0.0304 -0.0522 -0.9982
8 -21 1 0.0820 8.2389 -21.0592 1.0925 -0.5120 -0.8375 -0.1910
2 -4 -12 0.2183 2.0001 -3.9999 -12.0001 -0.4742 0.4485 -0.7639
-15 -17 1 0.0618 -15.0001 -17.0000 1.0000 -0.9244 -0.0131 0.3796
16 16 -1 0.0484 16.0001 16.0000 -1.0000 0.9129 -0.0429 -0.4065
19 -11 1 0.0711 19.0001 -11.0000 1.0000 0.0956 -0.9134 -0.4321
-19 11 -1 0.0586 -19.0001 11.0000 -1.0000 -0.0956 0.9134 0.4321
-4 -14 -9 0.1810 -3.9999 -13.9999 -9.0000 -0.8743 0.2309 -0.4677

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Hexane
####################################################################### 
# 
# 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_Complex4a
_database_code_depnum_ccdc_archive 'CCDC 1470310'
_audit_update_record             
;
2016-03-23 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_audit_creation_date             2015-06-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H33 Fe N3 O2 Si2'
_chemical_formula_sum            'C18 H33 Fe N3 O2 Si2'
_chemical_formula_weight         435.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H33 Fe N3 O2 Si2'
_chemical_oxdiff_usercomment     '@ 120 K BRML123'
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'
Fe Fe 0.3463 0.8444 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8657(6)
_cell_length_b                   10.8724(6)
_cell_length_c                   12.2568(5)
_cell_angle_alpha                90.425(4)
_cell_angle_beta                 100.153(5)
_cell_angle_gamma                97.601(5)
_cell_volume                     1152.16(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9506
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      30.3150
_cell_measurement_theta_min      3.3770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.4065
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.1573
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24682
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.030
_diffrn_reflns_theta_min         2.814
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00   57.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.0850   57.0000  -30.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.0850  -99.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
  3 omega  -86.00    9.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.0850  -38.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega  -83.00   14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.0850  -57.0000 -180.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega -100.00   74.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.0850    0.0000 -180.0000 174

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  101.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6475  178.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   51.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6475  -99.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00  100.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       14.6475 -178.0000  -30.0000 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0119947000
_diffrn_orient_matrix_UB_12      0.0625347000
_diffrn_orient_matrix_UB_13      0.0200417000
_diffrn_orient_matrix_UB_21      0.0121020000
_diffrn_orient_matrix_UB_22      -0.0204283000
_diffrn_orient_matrix_UB_23      0.0552970000
_diffrn_orient_matrix_UB_31      0.0802477000
_diffrn_orient_matrix_UB_32      0.0028690000
_diffrn_orient_matrix_UB_33      -0.0005818000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5501
_reflns_number_total             6749
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+0.3264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C10(H10), C11(H11)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.63894(3) 0.33453(2) 0.65029(2) 0.02128(8) Uani 1 1 d . . . . .
Si1 Si 0.93697(5) 0.25723(5) 0.79932(4) 0.02020(11) Uani 1 1 d . . . . .
Si2 Si 0.62570(6) 0.20609(5) 0.87420(4) 0.02329(12) Uani 1 1 d . . . . .
O1 O 0.44838(14) 0.22861(13) 0.58178(11) 0.0293(3) Uani 1 1 d . . . . .
O2 O 1.03124(17) 0.85232(13) 0.75392(12) 0.0331(3) Uani 1 1 d . . . . .
N1 N 0.66647(16) 0.39492(13) 0.49520(12) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.72932(17) 0.52639(14) 0.68404(12) 0.0225(3) Uani 1 1 d . . . . .
N3 N 0.74269(16) 0.26237(14) 0.78385(12) 0.0209(3) Uani 1 1 d . . . . .
C1 C 0.3073(2) 0.06411(19) 0.46330(19) 0.0349(5) Uani 1 1 d . . . . .
H1A H 0.3475 -0.0021 0.5056 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.2863 0.0406 0.3859 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.2135 0.0804 0.4861 0.052 Uiso 1 1 calc GR . . . .
C2 C 0.4250(2) 0.17988(18) 0.48270(17) 0.0268(4) Uani 1 1 d . . . . .
C3 C 0.4957(2) 0.22574(17) 0.39693(16) 0.0254(4) Uani 1 1 d . . . . .
H3 H 0.4709 0.1803 0.3301 0.031 Uiso 1 1 calc R . . . .
C4 C 0.6031(2) 0.33617(16) 0.40094(15) 0.0213(3) Uani 1 1 d . . . . .
C5 C 0.6399(2) 0.38422(19) 0.29227(15) 0.0269(4) Uani 1 1 d . . . . .
H5A H 0.6072 0.4646 0.2807 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.5866 0.3280 0.2329 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.7494 0.3907 0.2940 0.040 Uiso 1 1 calc GR . . . .
C6 C 0.7631(2) 0.51370(17) 0.49180(14) 0.0228(4) Uani 1 1 d . . . . .
H6A H 0.7092 0.5662 0.4391 0.027 Uiso 1 1 calc R . . . .
H6B H 0.8579 0.5003 0.4671 0.027 Uiso 1 1 calc R . . . .
C7 C 0.80162(19) 0.57778(16) 0.60505(14) 0.0205(3) Uani 1 1 d . . . . .
C8 C 0.9069(2) 0.68594(17) 0.62264(15) 0.0233(4) Uani 1 1 d . . . . .
H8 H 0.9583 0.7168 0.5666 0.028 Uiso 1 1 calc R . . . .
C9 C 0.9335(2) 0.74659(17) 0.72535(16) 0.0247(4) Uani 1 1 d . . . . .
C10 C 0.8547(2) 0.69582(18) 0.80750(16) 0.0287(4) Uani 1 1 d . . . . .
H10 H 0.8680 0.7356 0.8766 0.034 Uiso 1 1 calc R . . . .
C11 C 0.7577(2) 0.58665(18) 0.78419(15) 0.0261(4) Uani 1 1 d . . . . .
H11 H 0.7086 0.5519 0.8400 0.031 Uiso 1 1 calc R . . . .
C12 C 1.1221(2) 0.90329(19) 0.67551(19) 0.0336(5) Uani 1 1 d . . . . .
H12A H 1.0550 0.9248 0.6101 0.050 Uiso 1 1 calc GR . . . .
H12B H 1.1837 0.8430 0.6562 0.050 Uiso 1 1 calc GR . . . .
H12C H 1.1886 0.9763 0.7076 0.050 Uiso 1 1 calc GR . . . .
C13 C 1.0010(2) 0.12018(19) 0.87734(17) 0.0303(4) Uani 1 1 d . . . . .
H13A H 0.9831 0.1260 0.9521 0.045 Uiso 1 1 calc GR . . . .
H13B H 1.1093 0.1191 0.8782 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.9435 0.0452 0.8417 0.045 Uiso 1 1 calc GR . . . .
C14 C 1.0556(2) 0.39978(18) 0.87187(18) 0.0310(4) Uani 1 1 d . . . . .
H14A H 1.0360 0.4710 0.8285 0.047 Uiso 1 1 calc GR . . . .
H14B H 1.1633 0.3909 0.8809 0.047 Uiso 1 1 calc GR . . . .
H14C H 1.0281 0.4104 0.9434 0.047 Uiso 1 1 calc GR . . . .
C15 C 0.9933(2) 0.2476(2) 0.65890(16) 0.0302(4) Uani 1 1 d . . . . .
H15A H 0.9388 0.1736 0.6197 0.045 Uiso 1 1 calc GR . . . .
H15B H 1.1026 0.2455 0.6676 0.045 Uiso 1 1 calc GR . . . .
H15C H 0.9671 0.3189 0.6177 0.045 Uiso 1 1 calc GR . . . .
C16 C 0.4465(3) 0.2835(3) 0.8554(2) 0.0461(6) Uani 1 1 d . . . . .
H16A H 0.4745 0.3711 0.8701 0.069 Uiso 1 1 calc GR . . . .
H16B H 0.3815 0.2500 0.9058 0.069 Uiso 1 1 calc GR . . . .
H16C H 0.3918 0.2690 0.7806 0.069 Uiso 1 1 calc GR . . . .
C17 C 0.5598(3) 0.0360(2) 0.8498(2) 0.0461(6) Uani 1 1 d . . . . .
H17A H 0.5114 0.0201 0.7736 0.069 Uiso 1 1 calc GR . . . .
H17B H 0.4869 0.0090 0.8969 0.069 Uiso 1 1 calc GR . . . .
H17C H 0.6472 -0.0086 0.8662 0.069 Uiso 1 1 calc GR . . . .
C18 C 0.7167(3) 0.2360(2) 1.02318(16) 0.0377(5) Uani 1 1 d . . . . .
H18A H 0.8032 0.1907 1.0407 0.057 Uiso 1 1 calc GR . . . .
H18B H 0.6421 0.2096 1.0692 0.057 Uiso 1 1 calc GR . . . .
H18C H 0.7514 0.3232 1.0361 0.057 Uiso 1 1 calc GR . . . .


_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 O1 1.9638(13) . ?
Fe1 N1 2.0601(14) . ?
Fe1 N2 2.1430(16) . ?
Fe1 N3 1.9547(14) . ?
Si1 N3 1.7077(15) . ?
Si1 C13 1.874(2) . ?
Si1 C14 1.8753(19) . ?
Si1 C15 1.880(2) . ?
Si2 N3 1.7098(15) . ?
Si2 C16 1.874(2) . ?
Si2 C17 1.870(2) . ?
Si2 C18 1.869(2) . ?
O1 C2 1.293(2) . ?
O2 C9 1.348(2) . ?
O2 C12 1.429(3) . ?
N1 C4 1.313(2) . ?
N1 C6 1.457(2) . ?
N2 C7 1.339(2) . ?
N2 C11 1.355(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.513(3) . ?
C2 C3 1.380(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.425(3) . ?
C4 C5 1.508(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.512(2) . ?
C7 C8 1.391(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(3) . ?
C9 C10 1.401(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.367(3) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
O1 Fe1 N1 89.02(6) . . ?
O1 Fe1 N2 140.71(6) . . ?
N1 Fe1 N2 77.97(6) . . ?
N3 Fe1 O1 111.83(6) . . ?
N3 Fe1 N1 143.53(6) . . ?
N3 Fe1 N2 99.82(6) . . ?
N3 Si1 C13 113.57(9) . . ?
N3 Si1 C14 112.79(8) . . ?
N3 Si1 C15 109.50(8) . . ?
C13 Si1 C14 107.19(10) . . ?
C13 Si1 C15 107.01(10) . . ?
C14 Si1 C15 106.37(10) . . ?
N3 Si2 C16 110.54(9) . . ?
N3 Si2 C17 111.63(9) . . ?
N3 Si2 C18 113.58(9) . . ?
C17 Si2 C16 106.43(13) . . ?
C18 Si2 C16 105.17(11) . . ?
C18 Si2 C17 109.07(11) . . ?
C2 O1 Fe1 124.12(12) . . ?
C9 O2 C12 118.38(15) . . ?
C4 N1 Fe1 125.40(12) . . ?
C4 N1 C6 118.35(15) . . ?
C6 N1 Fe1 116.24(11) . . ?
C7 N2 Fe1 113.54(12) . . ?
C7 N2 C11 117.29(16) . . ?
C11 N2 Fe1 126.44(12) . . ?
Si1 N3 Fe1 118.60(8) . . ?
Si1 N3 Si2 125.87(9) . . ?
Si2 N3 Fe1 115.51(8) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 114.78(17) . . ?
O1 C2 C3 125.52(17) . . ?
C3 C2 C1 119.70(18) . . ?
C2 C3 H3 116.9 . . ?
C2 C3 C4 126.20(18) . . ?
C4 C3 H3 116.9 . . ?
N1 C4 C3 121.59(17) . . ?
N1 C4 C5 121.04(16) . . ?
C3 C4 C5 117.37(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 C7 110.65(14) . . ?
H6A C6 H6B 108.1 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
N2 C7 C6 117.02(15) . . ?
N2 C7 C8 123.22(16) . . ?
C8 C7 C6 119.75(16) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.55(17) . . ?
C9 C8 H8 120.7 . . ?
O2 C9 C8 125.07(18) . . ?
O2 C9 C10 116.27(17) . . ?
C8 C9 C10 118.66(17) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.77(17) . . ?
C11 C10 H10 120.6 . . ?
N2 C11 C10 123.41(18) . . ?
N2 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Fe1 O1 C2 C1 155.83(13) . . . . ?
Fe1 O1 C2 C3 -25.2(3) . . . . ?
Fe1 N1 C4 C3 5.1(2) . . . . ?
Fe1 N1 C4 C5 -175.63(12) . . . . ?
Fe1 N1 C6 C7 -9.46(18) . . . . ?
Fe1 N2 C7 C6 20.60(18) . . . . ?
Fe1 N2 C7 C8 -160.10(14) . . . . ?
Fe1 N2 C11 C10 160.21(15) . . . . ?
O1 C2 C3 C4 -1.9(3) . . . . ?
O2 C9 C10 C11 -178.04(17) . . . . ?
N1 C6 C7 N2 -7.8(2) . . . . ?
N1 C6 C7 C8 172.83(15) . . . . ?
N2 C7 C8 C9 -2.9(3) . . . . ?
C1 C2 C3 C4 177.05(17) . . . . ?
C2 C3 C4 N1 12.2(3) . . . . ?
C2 C3 C4 C5 -167.04(18) . . . . ?
C4 N1 C6 C7 169.73(15) . . . . ?
C6 N1 C4 C3 -173.96(16) . . . . ?
C6 N1 C4 C5 5.3(2) . . . . ?
C6 C7 C8 C9 176.41(16) . . . . ?
C7 N2 C11 C10 0.2(3) . . . . ?
C7 C8 C9 O2 -179.56(17) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C9 C10 C11 N2 -2.3(3) . . . . ?
C11 N2 C7 C6 -176.88(15) . . . . ?
C11 N2 C7 C8 2.4(2) . . . . ?
C12 O2 C9 C8 -3.9(3) . . . . ?
C12 O2 C9 C10 175.90(17) . . . . ?
C13 Si1 N3 Fe1 -148.05(10) . . . . ?
C13 Si1 N3 Si2 30.31(14) . . . . ?
C14 Si1 N3 Fe1 89.73(11) . . . . ?
C14 Si1 N3 Si2 -91.91(13) . . . . ?
C15 Si1 N3 Fe1 -28.50(12) . . . . ?
C15 Si1 N3 Si2 149.85(11) . . . . ?
C16 Si2 N3 Fe1 -23.67(14) . . . . ?
C16 Si2 N3 Si1 157.93(13) . . . . ?
C17 Si2 N3 Fe1 94.59(12) . . . . ?
C17 Si2 N3 Si1 -83.81(14) . . . . ?
C18 Si2 N3 Fe1 -141.60(11) . . . . ?
C18 Si2 N3 Si1 40.00(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 4 -5 0.0787 0.0063 3.9964 -4.9960 0.1499 -0.3578 0.0149
0 -4 5 0.0787 -0.0063 -3.9964 4.9960 -0.1499 0.3578 -0.0149
-5 2 -1 0.1724 -4.9943 2.0091 -1.0035 0.0456 -0.1570 -0.3944
-5 -1 3 0.1721 -4.9991 -0.9881 2.9933 -0.0618 0.1252 -0.4057
5 -3 2 0.1814 4.9928 -3.0083 2.0027 -0.0881 0.2326 0.3909
4 3 -5 0.1692 4.0027 2.9885 -4.9925 0.1348 -0.2887 0.3327
-1 -5 -3 0.0772 -1.0040 -4.9970 -2.9994 -0.3846 -0.0759 -0.0932
1 -5 -3 0.0874 0.9948 -5.0012 -2.9976 -0.3609 -0.0516 0.0672
5 2 1 0.1850 4.9988 1.9892 1.0040 0.2045 0.0754 0.4063
5 -3 -3 0.2001 4.9946 -3.0103 -2.9938 -0.1883 -0.0436 0.3939
0 5 3 0.0902 0.0046 4.9991 2.9985 0.3728 0.0637 0.0130
-1 -5 0 0.0815 -1.0050 -4.9958 -0.0015 -0.3245 0.0898 -0.0950
1 -5 0 0.0930 0.9937 -5.0000 0.0003 -0.3007 0.1142 0.0654
1 5 0 0.1286 1.0050 4.9958 0.0015 0.3245 -0.0898 0.0950
-1 0 -5 0.0851 -0.9976 0.0001 -4.9974 -0.1121 -0.2884 -0.0771
1 0 -5 0.1026 1.0011 -0.0040 -4.9956 -0.0884 -0.2640 0.0832
0 -1 5 0.0852 -0.0029 -0.9976 4.9964 0.0377 0.2966 -0.0060
0 2 5 0.0787 0.0005 2.0011 4.9967 0.2253 0.2354 0.0029
0 5 -1 0.0886 0.0060 4.9975 -0.9987 0.2926 -0.1572 0.0154
0 -3 -5 0.0787 -0.0016 -3.0007 -4.9969 -0.2878 -0.2150 -0.0058

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Hexane
####################################################################### 
# 
# 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_Complex1b
_database_code_depnum_ccdc_archive 'CCDC 1470323'
_audit_update_record             
;
2016-03-23 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_audit_creation_date             2015-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H48 Fe2 N4 O4'
_chemical_formula_sum            'C32 H48 Fe2 N4 O4'
_chemical_formula_weight         664.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H24 Fe N2 O2'
_chemical_oxdiff_usercomment     '@ 120 K BRML51'
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'
Fe Fe 0.3463 0.8444 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8337(3)
_cell_length_b                   10.2379(3)
_cell_length_c                   10.7448(4)
_cell_angle_alpha                84.382(3)
_cell_angle_beta                 72.596(4)
_cell_angle_gamma                86.906(3)
_cell_volume                     818.06(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17846
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      30.7190
_cell_measurement_theta_min      3.3530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.6512
_exptl_crystal_size_mid          0.1049
_exptl_crystal_size_min          0.1016
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            35409
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         31.142
_diffrn_reflns_theta_min         2.862
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -12.00   85.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   57.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   77.0000 -180.0000 105

#__ type_ start__ end____ width___ exp.time_
  3 omega   -8.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   38.0000  -60.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega  -56.00   41.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -57.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega  -73.00  -27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975  132.0000  131.3605 46

#__ type_ start__ end____ width___ exp.time_
  6 omega  -90.00  -44.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975  161.0000   26.0000 46

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00  101.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  178.0000  -90.0000 66

#__ type_ start__ end____ width___ exp.time_
  8 omega   -8.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912   38.0000   30.0000 95

#__ type_ start__ end____ width___ exp.time_
  9 omega   34.00  100.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -178.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
 10 omega    0.00   68.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -123.0000  112.6844 68

#__ type_ start__ end____ width___ exp.time_
 11 omega  -72.00  -27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975  130.0000 -120.9467 45

#__ type_ start__ end____ width___ exp.time_
 12 omega  -73.00  -27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975  132.0000  -59.3551 46

#__ type_ start__ end____ width___ exp.time_
 13 omega  -89.00  -39.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975  155.0000  169.8001 50

#__ type_ start__ end____ width___ exp.time_
 14 omega    6.00   73.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -130.0000 -103.1869 67

#__ type_ start__ end____ width___ exp.time_
 15 omega  -20.00   54.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  -99.0000    0.0000 74

#__ type_ start__ end____ width___ exp.time_
 16 omega   -5.00   65.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912 -117.0000  148.0000 70

#__ type_ start__ end____ width___ exp.time_
 17 omega  -73.00  -27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.3975  132.0000   90.5802 46

#__ type_ start__ end____ width___ exp.time_
 18 omega   35.00  101.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  178.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
 19 omega   35.00  101.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  178.0000  150.0000 66

#__ type_ start__ end____ width___ exp.time_
 20 omega  -72.00  -10.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912    0.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
 21 omega   35.00  101.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       14.4912  178.0000 -120.0000 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0429125000
_diffrn_orient_matrix_UB_12      0.0067715000
_diffrn_orient_matrix_UB_13      0.0673374000
_diffrn_orient_matrix_UB_21      0.0079178000
_diffrn_orient_matrix_UB_22      -0.0688605000
_diffrn_orient_matrix_UB_23      0.0137759000
_diffrn_orient_matrix_UB_31      0.0842964000
_diffrn_orient_matrix_UB_32      0.0078763000
_diffrn_orient_matrix_UB_33      0.0098672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4603
_reflns_number_total             4970
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.494
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         4970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+0.4478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C14(H14), C13(H13), C16(H16), C12(H12)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.31212(2) 0.44268(2) 0.07396(2) 0.01705(6) Uani 1 1 d . . . . .
O1 O 0.30950(14) 0.29397(10) -0.03618(10) 0.0254(2) Uani 1 1 d . . . . .
O2 O 0.56954(12) 0.42670(9) 0.08033(9) 0.01955(18) Uani 1 1 d . . . . .
N1 N 0.10974(15) 0.34577(11) 0.22161(12) 0.0221(2) Uani 1 1 d . . . . .
N2 N 0.18427(15) 0.61322(11) 0.19531(12) 0.0222(2) Uani 1 1 d . . . . .
C4 C 0.07064(18) 0.22106(14) 0.23093(14) 0.0234(3) Uani 1 1 d . . . . .
C1 C 0.2979(3) 0.08092(16) -0.10024(17) 0.0383(4) Uani 1 1 d . . . . .
H1A H 0.2667 0.1159 -0.1770 0.057 Uiso 1 1 calc GR . . . .
H1B H 0.2358 0.0009 -0.0657 0.057 Uiso 1 1 calc GR . . . .
H1C H 0.4246 0.0635 -0.1227 0.057 Uiso 1 1 calc GR . . . .
C3 C 0.13609(19) 0.14097(14) 0.12518(15) 0.0249(3) Uani 1 1 d . . . . .
H3 H 0.1019 0.0539 0.1408 0.030 Uiso 1 1 calc R . . . .
C5 C -0.0465(2) 0.15443(16) 0.35747(17) 0.0329(3) Uani 1 1 d . . . . .
H5A H -0.0089 0.1776 0.4295 0.049 Uiso 1 1 calc GR . . . .
H5B H -0.0358 0.0610 0.3536 0.049 Uiso 1 1 calc GR . . . .
H5C H -0.1688 0.1825 0.3695 0.049 Uiso 1 1 calc GR . . . .
C7 C 0.01141(19) 0.56454(15) 0.28144(16) 0.0284(3) Uani 1 1 d . . . . .
H7A H -0.0756 0.5708 0.2330 0.034 Uiso 1 1 calc R . . . .
H7B H -0.0319 0.6188 0.3542 0.034 Uiso 1 1 calc R . . . .
C9 C 0.1537(3) 0.73207(16) 0.11535(18) 0.0383(4) Uani 1 1 d . . . . .
H9A H 0.2664 0.7636 0.0592 0.057 Uiso 1 1 calc GR . . . .
H9B H 0.0946 0.7985 0.1716 0.057 Uiso 1 1 calc GR . . . .
H9C H 0.0801 0.7117 0.0631 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.4310(2) 0.25685(16) 0.53088(15) 0.0300(3) Uani 1 1 d . . . . .
H15 H 0.4167 0.2760 0.6163 0.036 Uiso 1 1 calc R . . . .
C8 C 0.2991(2) 0.64669(16) 0.27362(16) 0.0302(3) Uani 1 1 d . . . . .
H8A H 0.3165 0.5709 0.3290 0.045 Uiso 1 1 calc GR . . . .
H8B H 0.2427 0.7162 0.3267 0.045 Uiso 1 1 calc GR . . . .
H8C H 0.4129 0.6748 0.2162 0.045 Uiso 1 1 calc GR . . . .
C6 C 0.0303(2) 0.42298(15) 0.33344(15) 0.0296(3) Uani 1 1 d . . . . .
H6A H 0.1063 0.4172 0.3905 0.036 Uiso 1 1 calc R . . . .
H6B H -0.0860 0.3896 0.3833 0.036 Uiso 1 1 calc R . . . .
C2 C 0.24539(19) 0.17915(14) 0.00141(15) 0.0241(3) Uani 1 1 d . . . . .
C14 C 0.3643(2) 0.14210(16) 0.50755(16) 0.0311(3) Uani 1 1 d . . . . .
H14 H 0.3059 0.0835 0.5771 0.037 Uiso 1 1 calc R . . . .
C13 C 0.3855(2) 0.11513(15) 0.37938(16) 0.0287(3) Uani 1 1 d . . . . .
H13 H 0.3413 0.0380 0.3633 0.034 Uiso 1 1 calc R . . . .
C16 C 0.51884(19) 0.34289(15) 0.42662(14) 0.0253(3) Uani 1 1 d . . . . .
H16 H 0.5645 0.4192 0.4430 0.030 Uiso 1 1 calc R . . . .
C12 C 0.47191(19) 0.20221(14) 0.27540(14) 0.0235(3) Uani 1 1 d . . . . .
H12 H 0.4843 0.1835 0.1901 0.028 Uiso 1 1 calc R . . . .
C10 C 0.64085(18) 0.41126(14) 0.18606(14) 0.0225(3) Uani 1 1 d . . . . .
H10A H 0.6414 0.4964 0.2184 0.027 Uiso 1 1 calc R . . . .
H10B H 0.7641 0.3799 0.1551 0.027 Uiso 1 1 calc R . . . .
C11 C 0.54033(17) 0.31764(13) 0.29775(13) 0.0200(2) Uani 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
Fe1 O1 2.0223(10) . ?
Fe1 O2 2.0354(9) . ?
Fe1 O2 2.0436(9) 2_665 ?
Fe1 N1 2.0908(12) . ?
Fe1 N2 2.2864(12) . ?
O1 C2 1.2833(17) . ?
O2 Fe1 2.0436(9) 2_665 ?
O2 C10 1.4010(16) . ?
N1 C4 1.3164(18) . ?
N1 C6 1.4633(19) . ?
N2 C7 1.4736(18) . ?
N2 C9 1.471(2) . ?
N2 C8 1.4756(19) . ?
C4 C3 1.420(2) . ?
C4 C5 1.515(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.508(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.381(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.517(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.385(2) . ?
C15 C16 1.384(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C14 H14 0.9300 . ?
C14 C13 1.390(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.385(2) . ?
C16 H16 0.9300 . ?
C16 C11 1.3922(19) . ?
C12 H12 0.9300 . ?
C12 C11 1.3938(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.5066(19) . ?

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
O1 Fe1 O2 100.42(4) . . ?
O1 Fe1 O2 95.51(4) . 2_665 ?
O1 Fe1 N1 86.92(4) . . ?
O1 Fe1 N2 153.85(4) . . ?
O2 Fe1 O2 79.90(4) . 2_665 ?
O2 Fe1 N1 159.25(4) 2_665 . ?
O2 Fe1 N1 120.00(4) . . ?
O2 Fe1 N2 105.72(4) . . ?
O2 Fe1 N2 89.93(4) 2_665 . ?
N1 Fe1 N2 79.40(4) . . ?
C2 O1 Fe1 128.51(9) . . ?
Fe1 O2 Fe1 100.10(4) . 2_665 ?
C10 O2 Fe1 117.73(8) . 2_665 ?
C10 O2 Fe1 131.39(8) . . ?
C4 N1 Fe1 126.47(10) . . ?
C4 N1 C6 119.20(12) . . ?
C6 N1 Fe1 113.40(9) . . ?
C7 N2 Fe1 105.16(8) . . ?
C7 N2 C8 110.49(12) . . ?
C9 N2 Fe1 113.27(9) . . ?
C9 N2 C7 109.57(12) . . ?
C9 N2 C8 108.45(13) . . ?
C8 N2 Fe1 109.88(9) . . ?
N1 C4 C3 122.64(13) . . ?
N1 C4 C5 121.23(14) . . ?
C3 C4 C5 116.13(13) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C4 C3 H3 116.7 . . ?
C2 C3 C4 126.67(13) . . ?
C2 C3 H3 116.7 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 C6 110.88(11) . . ?
H7A C7 H7B 108.1 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.76(14) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C6 C7 108.09(12) . . ?
N1 C6 H6A 110.1 . . ?
N1 C6 H6B 110.1 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
O1 C2 C1 115.57(13) . . ?
O1 C2 C3 125.13(13) . . ?
C3 C2 C1 119.30(13) . . ?
C15 C14 H14 120.3 . . ?
C15 C14 C13 119.50(14) . . ?
C13 C14 H14 120.3 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.53(14) . . ?
C12 C13 H13 119.7 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C11 121.44(14) . . ?
C11 C16 H16 119.3 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.44(13) . . ?
C11 C12 H12 119.8 . . ?
O2 C10 H10A 108.7 . . ?
O2 C10 H10B 108.7 . . ?
O2 C10 C11 114.06(11) . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C16 C11 C12 118.33(13) . . ?
C16 C11 C10 120.29(12) . . ?
C12 C11 C10 121.34(12) . . ?

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
Fe1 O1 C2 C1 -167.65(11) . . . . ?
Fe1 O1 C2 C3 11.9(2) . . . . ?
Fe1 O2 C10 C11 177.42(8) 2_665 . . . ?
Fe1 O2 C10 C11 40.77(16) . . . . ?
Fe1 N1 C4 C3 -14.5(2) . . . . ?
Fe1 N1 C4 C5 164.74(10) . . . . ?
Fe1 N1 C6 C7 39.93(14) . . . . ?
Fe1 N2 C7 C6 40.46(14) . . . . ?
O2 C10 C11 C16 -142.97(13) . . . . ?
O2 C10 C11 C12 39.15(18) . . . . ?
N1 C4 C3 C2 -0.3(2) . . . . ?
N2 C7 C6 N1 -54.50(16) . . . . ?
C4 N1 C6 C7 -150.42(13) . . . . ?
C4 C3 C2 O1 2.1(2) . . . . ?
C4 C3 C2 C1 -178.38(15) . . . . ?
C5 C4 C3 C2 -179.55(14) . . . . ?
C9 N2 C7 C6 162.51(13) . . . . ?
C15 C14 C13 C12 -0.2(2) . . . . ?
C15 C16 C11 C12 -0.4(2) . . . . ?
C15 C16 C11 C10 -178.37(13) . . . . ?
C8 N2 C7 C6 -78.05(15) . . . . ?
C6 N1 C4 C3 177.30(13) . . . . ?
C6 N1 C4 C5 -3.4(2) . . . . ?
C14 C15 C16 C11 0.8(2) . . . . ?
C14 C13 C12 C11 0.6(2) . . . . ?
C13 C12 C11 C16 -0.2(2) . . . . ?
C13 C12 C11 C10 177.67(13) . . . . ?
C16 C15 C14 C13 -0.5(2) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 14 3 0.0496 -0.1867 14.3210 2.6398 0.2827 -0.9513 0.1231
-11 0 -6 0.3048 -10.9446 -0.1608 -6.2685 0.0465 -0.1619 -0.9857
0 -14 -3 0.0529 0.2764 -14.3138 -2.5873 -0.2830 0.9522 -0.1150
0 3 -14 0.0464 -0.3828 2.6420 -14.0711 -0.9132 -0.3788 -0.1503
0 -3 14 0.0512 0.2347 -2.6828 14.0074 0.9150 0.3796 0.1369
5 -3 2 0.2839 5.0000 -3.0000 2.0000 -0.1002 0.2737 0.4176
5 1 5 0.2908 5.0000 1.0000 5.0000 0.1289 0.0396 0.4787
0 -5 4 0.0508 0.0000 -5.0000 4.0000 0.2355 0.3994 0.0001
0 4 5 0.0598 0.0000 4.0000 5.0000 0.3638 -0.2066 0.0808
5 -4 -1 0.2533 5.0000 -4.0000 -1.0000 -0.3090 0.3013 0.3801
1 0 -5 0.1131 1.0000 -0.0000 -5.0001 -0.3796 -0.0610 0.0350

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Hexane
####################################################################### 
# 
# 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_Complex3b
_database_code_depnum_ccdc_archive 'CCDC 1470324'
_audit_update_record             
;
2016-03-23 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_audit_creation_date             2016-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H20 Fe N2 O2)'
_chemical_formula_sum            'C36 H40 Fe2 N4 O4'
_chemical_formula_weight         704.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H20 Fe N2 O2'
_chemical_oxdiff_usercomment     '@ 120 K BRML246'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.2528(4)
_cell_length_b                   18.5226(6)
_cell_length_c                   24.7956(13)
_cell_angle_alpha                90
_cell_angle_beta                 119.539(7)
_cell_angle_gamma                90
_cell_volume                     3297.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8947
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.6810
_cell_measurement_theta_min      4.7240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.1677
_exptl_crystal_size_mid          0.1112
_exptl_crystal_size_min          0.0678
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            53543
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.889
_diffrn_reflns_theta_min         3.145
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega -122.00   -6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -19.0000 -180.0000 116

#__ type_ start__ end____ width___ exp.time_
  3 omega -116.00  -21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -38.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega  -50.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000    0.0000 79

#__ type_ start__ end____ width___ exp.time_
  5 omega   65.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686  168.0000  171.0000 55

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   23.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000  -30.0000 75

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  9 omega   30.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
 10 omega   94.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   99.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -180.0000 59

#__ type_ start__ end____ width___ exp.time_
 13 omega   30.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
 14 omega   40.00   99.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  150.0000 59

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 16 omega   30.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 17 omega   41.00  139.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  -60.0000 98

#__ type_ start__ end____ width___ exp.time_
 18 omega   37.00  117.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -115.0000  -62.0000 80

#__ type_ start__ end____ width___ exp.time_
 19 omega   94.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 20 omega   41.00  139.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
 21 omega   87.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
 22 omega   87.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 23 omega   36.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -30.0000 55

#__ type_ start__ end____ width___ exp.time_
 24 omega   31.00  156.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -15.0000  -60.0000 125

#__ type_ start__ end____ width___ exp.time_
 25 omega   87.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 26 omega   39.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   90.0000 82

#__ type_ start__ end____ width___ exp.time_
 27 omega   39.00  113.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
 28 omega   66.00   93.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 29 omega   45.00   98.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -60.0000 53

#__ type_ start__ end____ width___ exp.time_
 30 omega   92.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000    0.0000 29

#__ type_ start__ end____ width___ exp.time_
 31 omega   84.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 32 omega   42.00  120.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 33 omega   72.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
 34 omega  126.00  159.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
 35 omega   89.00  168.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -60.0000 79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0669363000
_diffrn_orient_matrix_UB_12      0.0236352000
_diffrn_orient_matrix_UB_13      0.1367496000
_diffrn_orient_matrix_UB_21      -0.0220829000
_diffrn_orient_matrix_UB_22      0.0785509000
_diffrn_orient_matrix_UB_23      -0.0118729000
_diffrn_orient_matrix_UB_31      -0.0113595000
_diffrn_orient_matrix_UB_32      -0.0138244000
_diffrn_orient_matrix_UB_33      0.1648464000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5515
_reflns_number_total             6864
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.202
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+13.7296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1922
_refine_special_details          Disorder
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C22B-C23
 1.5 with sigma of 0.02
3. Restrained planarity
 C30B, C31B, C32B, C33B, C34B, C35B, C36B
 with sigma of 0.1
4. Others
 Fixed Sof: Fe2A(0.75) Fe2B(0.25) O3A(0.75) O3B(0.25) O4A(0.75) O4B(0.25)
 N3A(0.75) N3B(0.25) N4A(0.75) N4B(0.25) C25B(0.25) C26B(0.25) H26B(0.25)
 C27B(0.25) H27B(0.25) C28B(0.25) H28B(0.25) C29B(0.25) H29B(0.25) C19A(0.75)
 H19A(0.75) H19B(0.75) H19C(0.75) C19B(0.25) H19D(0.25) H19E(0.25) H19F(0.25)
 C20A(0.75) C20B(0.25) C21A(0.75) H21A(0.75) C21B(0.25) H21B(0.25) C22A(0.75)
 C22B(0.25) H23A(0.75) H23B(0.75) H23C(0.75) H23D(0.25) H23E(0.25) H23F(0.25)
 C24A(0.75) H24A(0.75) H24B(0.75) C24B(0.25) H24C(0.25) H24D(0.25) C25A(0.75)
 C26A(0.75) H26A(0.75) C27A(0.75) H27A(0.75) C28A(0.75) H28A(0.75) C29A(0.75)
 H29A(0.75) C30A(0.75) H30A(0.75) H30B(0.75) C30B(0.25) H30C(0.25) H30D(0.25)
 C31A(0.75) C32A(0.75) H32A(0.75) C33A(0.75) H33A(0.75) C34A(0.75) H34A(0.75)
 C35A(0.75) H35A(0.75) C35B(0.25) H35B(0.25) C36B(0.25) H36B(0.25) C31B(0.25)
 C32B(0.25) H32B(0.25) C33B(0.25) H33B(0.25) C34B(0.25) H34B(0.25) C36A(0.75)
 H36A(0.75)
5.a Secondary CH2 refined with riding coordinates:
 C24A(H24A,H24B), C24B(H24C,H24D), C30A(H30A,H30B), C30B(H30C,H30D), C6(H6A,
 H6B), C12(H12A,H12B)
5.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C23(H23D,H23E,H23F)
5.c Aromatic/amide H refined with riding coordinates:
 C26B(H26B), C27B(H27B), C28B(H28B), C29B(H29B), C21A(H21A), C21B(H21B),
 C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C32A(H32A), C33A(H33A),
 C34A(H34A), C35A(H35A), C35B(H35B), C36B(H36B), C32B(H32B), C33B(H33B),
 C34B(H34B), C36A(H36A), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.d Fitted hexagon refined as free rotating group:
 N4B(C25B,C26B,C27B,C28B,C29B), C35B(C36B,C31B,C32B,C33B,C34B)
5.e Idealised Me refined as rotating group:
 C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Fe2A Fe 0.11213(14) 0.50281(6) 0.46556(5) 0.0299(2) Uani 0.75 1 d . . P A 1
Fe2B Fe 0.7835(4) 0.50685(18) 0.46395(14) 0.0304(6) Uani 0.25 1 d . . P B 2
O3A O -0.0335(7) 0.5720(3) 0.3966(2) 0.0344(11) Uani 0.75 1 d . . P A 1
O3B O 0.740(2) 0.5761(8) 0.3971(7) 0.036(3) Uani 0.25 1 d . . P B 2
O4A O 0.0963(7) 0.5562(2) 0.5337(2) 0.0270(9) Uani 0.75 1 d . . P A 1
O4B O 0.988(2) 0.4434(7) 0.4639(6) 0.024(3) Uiso 0.25 1 d . . P B 2
N3A N 0.2124(8) 0.4570(3) 0.4106(3) 0.0302(12) Uani 0.75 1 d . . P A 1
N3B N 0.505(3) 0.4714(10) 0.4053(9) 0.038(4) Uani 0.25 1 d . . P B 2
N4A N 0.3502(8) 0.4403(3) 0.5323(3) 0.0322(12) Uani 0.75 1 d . . P A 1
N4B N 0.7356(17) 0.4402(6) 0.5253(5) 0.027(3) Uani 0.25 1 d . . P B 2
C25B C 0.5634(17) 0.4060(9) 0.4994(6) 0.045(6) Uani 0.25 1 d G . P B 2
C26B C 0.523(2) 0.3596(11) 0.5351(8) 0.032(9) Uani 0.25 1 d G . P B 2
H26B H 0.4076 0.3367 0.5178 0.038 Uiso 0.25 1 calc R . P B 2
C27B C 0.654(3) 0.3473(11) 0.5968(8) 0.041(13) Uani 0.25 1 d G . P B 2
H27B H 0.6272 0.3162 0.6207 0.050 Uiso 0.25 1 calc R . P B 2
C28B C 0.827(2) 0.3814(9) 0.6227(6) 0.044(6) Uani 0.25 1 d G . P B 2
H28B H 0.9146 0.3732 0.6640 0.053 Uiso 0.25 1 calc R . P B 2
C29B C 0.8672(15) 0.4279(7) 0.5869(6) 0.040(5) Uani 0.25 1 d G . P B 2
H29B H 0.9824 0.4507 0.6043 0.048 Uiso 0.25 1 calc R . P B 2
C19A C -0.2191(12) 0.6210(5) 0.2960(4) 0.0452(19) Uani 0.75 1 d . . P A 1
H19A H -0.3262 0.6201 0.3015 0.068 Uiso 0.75 1 calc GR . P A 1
H19B H -0.2558 0.6089 0.2538 0.068 Uiso 0.75 1 calc GR . P A 1
H19C H -0.1653 0.6685 0.3051 0.068 Uiso 0.75 1 calc GR . P A 1
C19B C 0.640(4) 0.6229(13) 0.2954(12) 0.046(6) Uani 0.25 1 d . . P B 2
H19D H 0.7423 0.6550 0.3194 0.070 Uiso 0.25 1 calc GR . P B 2
H19E H 0.5313 0.6505 0.2688 0.070 Uiso 0.25 1 calc GR . P B 2
H19F H 0.6717 0.5923 0.2706 0.070 Uiso 0.25 1 calc GR . P B 2
C20A C -0.0761(10) 0.5664(4) 0.3395(3) 0.0341(15) Uani 0.75 1 d . . P A 1
C20B C 0.602(3) 0.5765(11) 0.3388(11) 0.036(5) Uani 0.25 1 d . . P B 2
C21A C -0.0044(10) 0.5169(4) 0.3162(3) 0.0349(15) Uani 0.75 1 d . . P A 1
H21A H -0.0563 0.5158 0.2733 0.042 Uiso 0.75 1 calc R . P A 1
C21B C 0.446(3) 0.5341(12) 0.3165(11) 0.041(5) Uani 0.25 1 d . . P B 2
H21B H 0.3592 0.5423 0.2751 0.049 Uiso 0.25 1 calc R . P B 2
C22A C 0.1409(11) 0.4667(4) 0.3504(4) 0.0363(16) Uani 0.75 1 d . . P A 1
C22B C 0.390(2) 0.4792(10) 0.3455(10) 0.037(5) Uani 0.25 1 d D . P B 2
C23 C 0.2120(9) 0.4275(4) 0.3134(3) 0.0527(16) Uani 1 1 d D . . . .
H23A H 0.1419 0.4420 0.2708 0.079 Uiso 0.75 1 calc R . P A 1
H23B H 0.3411 0.4390 0.3292 0.079 Uiso 0.75 1 calc R . P A 1
H23C H 0.1987 0.3764 0.3165 0.079 Uiso 0.75 1 calc R . P A 1
H23D H 0.1407 0.4387 0.2700 0.079 Uiso 0.25 1 calc R . P A 2
H23E H 0.2520 0.3781 0.3184 0.079 Uiso 0.25 1 calc R . P A 2
H23F H 0.1364 0.4346 0.3325 0.079 Uiso 0.25 1 calc R . P A 2
C24A C 0.3675(13) 0.4075(5) 0.4405(5) 0.036(2) Uani 0.75 1 d . . P A 1
H24A H 0.4683 0.4240 0.4341 0.043 Uiso 0.75 1 calc R . P A 1
H24B H 0.3291 0.3602 0.4215 0.043 Uiso 0.75 1 calc R . P A 1
C24B C 0.438(4) 0.4146(14) 0.4348(12) 0.034(6) Uani 0.25 1 d . . P B 2
H24C H 0.3169 0.4286 0.4287 0.040 Uiso 0.25 1 calc R . P B 2
H24D H 0.4241 0.3687 0.4141 0.040 Uiso 0.25 1 calc R . P B 2
C25A C 0.4366(10) 0.4013(4) 0.5088(4) 0.0319(15) Uani 0.75 1 d . . P A 1
C26A C 0.5914(15) 0.3576(6) 0.5478(6) 0.035(2) Uani 0.75 1 d . . P A 1
H26A H 0.6532 0.3310 0.5316 0.042 Uiso 0.75 1 calc R . P A 1
C27A C 0.6494(14) 0.3550(6) 0.6108(7) 0.037(2) Uani 0.75 1 d . . P A 1
H27A H 0.7499 0.3263 0.6371 0.045 Uiso 0.75 1 calc R . P A 1
C28A C 0.5581(10) 0.3950(4) 0.6338(4) 0.0396(17) Uani 0.75 1 d . . P A 1
H28A H 0.5951 0.3938 0.6758 0.048 Uiso 0.75 1 calc R . P A 1
C29A C 0.4066(10) 0.4382(4) 0.5925(3) 0.0370(16) Uani 0.75 1 d . . P A 1
H29A H 0.3446 0.4661 0.6079 0.044 Uiso 0.75 1 calc R . P A 1
C30A C 0.1106(11) 0.6319(4) 0.5407(4) 0.0306(15) Uani 0.75 1 d . . P A 1
H30A H -0.0090 0.6513 0.5321 0.037 Uiso 0.75 1 calc R . P A 1
H30B H 0.1402 0.6521 0.5105 0.037 Uiso 0.75 1 calc R . P A 1
C30B C 0.960(3) 0.3686(13) 0.4570(12) 0.034(6) Uiso 0.25 1 d . . P B 2
H30C H 0.9317 0.3510 0.4883 0.041 Uiso 0.25 1 calc R . P B 2
H30D H 1.0734 0.3453 0.4636 0.041 Uiso 0.25 1 calc R . P B 2
C31A C 0.2575(11) 0.6551(4) 0.6048(3) 0.0275(14) Uani 0.75 1 d . . P A 1
C32A C 0.3673(12) 0.7154(4) 0.6138(4) 0.0335(16) Uani 0.75 1 d . . P A 1
H32A H 0.3558 0.7403 0.5795 0.040 Uiso 0.75 1 calc R . P A 1
C33A C 0.4950(17) 0.7395(5) 0.6732(4) 0.035(2) Uani 0.75 1 d . . P A 1
H33A H 0.5691 0.7795 0.6783 0.042 Uiso 0.75 1 calc R . P A 1
C34A C 0.5109(18) 0.7037(7) 0.7244(4) 0.041(3) Uani 0.75 1 d . . P A 1
H34A H 0.5931 0.7203 0.7641 0.049 Uiso 0.75 1 calc R . P A 1
C35A C 0.4043(17) 0.6431(6) 0.7165(4) 0.037(3) Uani 0.75 1 d . . P A 1
H35A H 0.4153 0.6184 0.7508 0.044 Uiso 0.75 1 calc R . P A 1
C35B C 0.550(3) 0.2678(13) 0.3290(12) 0.041(12) Uiso 0.25 1 d . . P B 2
H35B H 0.4767 0.2278 0.3248 0.050 Uiso 0.25 1 calc R . P B 2
C36B C 0.693(3) 0.2879(11) 0.3872(9) 0.036(8) Uiso 0.25 1 d G . P B 2
H36B H 0.7148 0.2613 0.4220 0.043 Uiso 0.25 1 calc R . P B 2
C31B C 0.802(2) 0.3477(10) 0.3934(7) 0.037(8) Uiso 0.25 1 d G . P B 2
C32B C 0.769(3) 0.3875(10) 0.3414(9) 0.019(6) Uiso 0.25 1 d G . P B 2
H32B H 0.8422 0.4276 0.3456 0.023 Uiso 0.25 1 calc R . P B 2
C33B C 0.626(3) 0.3675(15) 0.2832(7) 0.037(12) Uiso 0.25 1 d G . P B 2
H33B H 0.6041 0.3941 0.2484 0.044 Uiso 0.25 1 calc R . P B 2
C34B C 0.517(3) 0.3076(16) 0.2770(8) 0.035(12) Uiso 0.25 1 d G . P B 2
H34B H 0.4213 0.2942 0.2380 0.042 Uiso 0.25 1 calc R . P B 2
C36A C 0.2793(12) 0.6188(4) 0.6565(4) 0.0319(18) Uani 0.75 1 d . . P A 1
H36A H 0.2096 0.5774 0.6515 0.038 Uiso 0.75 1 calc R . P A 1
Fe1 Fe 0.71313(10) -0.00079(5) 0.52372(4) 0.0313(2) Uani 1 1 d . . . . .
O1 O 0.7944(5) 0.0880(2) 0.57603(19) 0.0398(9) Uani 1 1 d . . . . .
O2 O 0.4758(5) 0.04430(18) 0.45380(17) 0.0319(8) Uani 1 1 d . . . . .
N1 N 0.9953(6) -0.0310(2) 0.5702(2) 0.0330(9) Uani 1 1 d . . . . .
N2 N 0.7171(6) -0.0907(2) 0.4682(2) 0.0358(10) Uani 1 1 d . . . . .
C1 C 0.9529(9) 0.1751(3) 0.6552(3) 0.0491(15) Uani 1 1 d . . . . .
H1A H 0.9209 0.2143 0.6264 0.074 Uiso 1 1 calc GR . . . .
H1B H 1.0747 0.1832 0.6900 0.074 Uiso 1 1 calc GR . . . .
H1C H 0.8635 0.1722 0.6692 0.074 Uiso 1 1 calc GR . . . .
C2 C 0.9525(7) 0.1049(3) 0.6235(3) 0.0350(11) Uani 1 1 d . . . . .
C3 C 1.1118(7) 0.0643(3) 0.6457(3) 0.0360(12) Uani 1 1 d . . . . .
H3 H 1.2156 0.0808 0.6815 0.043 Uiso 1 1 calc R . . . .
C4 C 1.1336(7) -0.0009(3) 0.6193(2) 0.0347(11) Uani 1 1 d . . . . .
C5 C 1.3258(7) -0.0332(3) 0.6512(3) 0.0413(13) Uani 1 1 d . . . . .
H5A H 1.3197 -0.0819 0.6632 0.062 Uiso 1 1 calc GR . . . .
H5B H 1.4050 -0.0052 0.6873 0.062 Uiso 1 1 calc GR . . . .
H5C H 1.3755 -0.0329 0.6234 0.062 Uiso 1 1 calc GR . . . .
C6 C 1.0406(7) -0.0975(3) 0.5486(3) 0.0343(11) Uani 1 1 d . . . . .
H6A H 1.0866 -0.1330 0.5817 0.041 Uiso 1 1 calc R . . . .
H6B H 1.1393 -0.0876 0.5392 0.041 Uiso 1 1 calc R . . . .
C7 C 0.8777(8) -0.1283(3) 0.4926(3) 0.0334(11) Uani 1 1 d . . . . .
C8 C 0.8937(8) -0.1930(3) 0.4670(3) 0.0416(13) Uani 1 1 d . . . . .
H8 H 1.0072 -0.2172 0.4844 0.050 Uiso 1 1 calc R . . . .
C9 C 0.7417(9) -0.2209(3) 0.4161(3) 0.0438(13) Uani 1 1 d . . . . .
H9 H 0.7490 -0.2649 0.3993 0.053 Uiso 1 1 calc R . . . .
C10 C 0.5747(8) -0.1817(3) 0.3898(3) 0.0422(13) Uani 1 1 d . . . . .
H10 H 0.4695 -0.1987 0.3547 0.051 Uiso 1 1 calc R . . . .
C11 C 0.5693(8) -0.1175(3) 0.4167(3) 0.0381(12) Uani 1 1 d . . . . .
H11 H 0.4588 -0.0914 0.3988 0.046 Uiso 1 1 calc R . . . .
C12 C 0.4714(7) 0.1196(3) 0.4433(3) 0.0318(11) Uani 1 1 d . . . . .
H12A H 0.5606 0.1312 0.4299 0.038 Uiso 1 1 calc R . . . .
H12B H 0.5091 0.1448 0.4820 0.038 Uiso 1 1 calc R . . . .
C13 C 0.2814(7) 0.1461(3) 0.3953(3) 0.0336(11) Uani 1 1 d . . . . .
C14 C 0.2217(9) 0.2142(3) 0.4011(3) 0.0508(16) Uani 1 1 d . . . . .
H14 H 0.2969 0.2421 0.4357 0.061 Uiso 1 1 calc R . . . .
C15 C 0.0518(11) 0.2414(4) 0.3561(4) 0.069(2) Uani 1 1 d . . . . .
H15 H 0.0139 0.2872 0.3604 0.083 Uiso 1 1 calc R . . . .
C16 C -0.0594(10) 0.2003(4) 0.3054(4) 0.064(2) Uani 1 1 d . . . . .
H16 H -0.1718 0.2190 0.2746 0.077 Uiso 1 1 calc R . . . .
C17 C -0.0075(9) 0.1321(4) 0.2994(3) 0.0549(17) Uani 1 1 d . . . . .
H17 H -0.0866 0.1039 0.2655 0.066 Uiso 1 1 calc R . . . .
C18 C 0.1657(8) 0.1046(3) 0.3444(3) 0.0423(13) Uani 1 1 d . . . . .
H18 H 0.2022 0.0585 0.3400 0.051 Uiso 1 1 calc R . . . .


_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
Fe2A O3A 1.995(5) . ?
Fe2A O4A 2.018(5) . ?
Fe2A O4A 2.045(5) 3_566 ?
Fe2A N3A 2.091(6) . ?
Fe2A N4A 2.176(6) . ?
Fe2B O3B 1.985(15) . ?
Fe2B O4B 2.060(15) . ?
Fe2B O4B 2.067(15) 3_766 ?
Fe2B N3B 2.132(19) . ?
Fe2B N4B 2.141(11) . ?
O3A C20A 1.285(9) . ?
O3B C20B 1.33(3) . ?
O4A Fe2A 2.045(5) 3_566 ?
O4A C30A 1.410(8) . ?
O4B Fe2B 2.067(14) 3_766 ?
O4B C30B 1.40(3) . ?
N3A C22A 1.320(9) . ?
N3A C24A 1.447(10) . ?
N3B C22B 1.31(3) . ?
N3B C24B 1.53(3) . ?
N4A C25A 1.333(9) . ?
N4A C29A 1.327(9) . ?
N4B C25B 1.3900 . ?
N4B C29B 1.3900 . ?
C25B C26B 1.3900 . ?
C25B C24B 1.42(3) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.3900 . ?
C27B H27B 0.9300 . ?
C27B C28B 1.3900 . ?
C28B H28B 0.9300 . ?
C28B C29B 1.3900 . ?
C29B H29B 0.9300 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C19A C20A 1.524(10) . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C19B C20B 1.53(3) . ?
C20A C21A 1.365(10) . ?
C20B C21B 1.37(3) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.420(10) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.44(3) . ?
C22A C23 1.497(9) . ?
C22B C23 1.601(15) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 H23D 0.9600 . ?
C23 H23E 0.9600 . ?
C23 H23F 0.9600 . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24A C25A 1.502(12) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25A C26A 1.416(11) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.389(16) . ?
C27A H27A 0.9300 . ?
C27A C28A 1.367(17) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.410(10) . ?
C29A H29A 0.9300 . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
C30A C31A 1.511(10) . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
C30B C31B 1.52(3) . ?
C31A C32A 1.385(11) . ?
C31A C36A 1.379(10) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.397(11) . ?
C33A H33A 0.9300 . ?
C33A C34A 1.380(13) . ?
C34A H34A 0.9300 . ?
C34A C35A 1.380(18) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.401(11) . ?
C35B H35B 0.9300 . ?
C35B C36B 1.3900 . ?
C35B C34B 1.3900 . ?
C36B H36B 0.9300 . ?
C36B C31B 1.3900 . ?
C31B C32B 1.3900 . ?
C32B H32B 0.9300 . ?
C32B C33B 1.3900 . ?
C33B H33B 0.9300 . ?
C33B C34B 1.3900 . ?
C34B H34B 0.9300 . ?
C36A H36A 0.9300 . ?
Fe1 O1 1.994(4) . ?
Fe1 O2 2.047(4) . ?
Fe1 O2 2.061(4) 3_656 ?
Fe1 N1 2.102(4) . ?
Fe1 N2 2.171(5) . ?
O1 C2 1.293(6) . ?
O2 Fe1 2.061(4) 3_656 ?
O2 C12 1.416(6) . ?
N1 C4 1.312(7) . ?
N1 C6 1.462(6) . ?
N2 C7 1.348(7) . ?
N2 C11 1.352(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.519(8) . ?
C2 C3 1.372(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.427(8) . ?
C4 C5 1.504(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.490(8) . ?
C7 C8 1.394(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.368(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.402(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.375(8) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.509(7) . ?
C13 C14 1.386(8) . ?
C13 C18 1.381(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.366(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.406(8) . ?
C18 H18 0.9300 . ?

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
O3A Fe2A O4A 98.18(19) . . ?
O3A Fe2A O4A 101.33(19) . 3_566 ?
O3A Fe2A N3A 88.1(2) . . ?
O3A Fe2A N4A 158.4(2) . . ?
O4A Fe2A O4A 81.54(19) . 3_566 ?
O4A Fe2A N3A 113.2(2) 3_566 . ?
O4A Fe2A N3A 162.7(2) . . ?
O4A Fe2A N4A 91.8(2) . . ?
O4A Fe2A N4A 99.0(2) 3_566 . ?
N3A Fe2A N4A 77.3(2) . . ?
O3B Fe2B O4B 98.4(6) . 3_766 ?
O3B Fe2B O4B 100.2(6) . . ?
O3B Fe2B N3B 86.6(7) . . ?
O3B Fe2B N4B 161.1(6) . . ?
O4B Fe2B O4B 81.8(6) . 3_766 ?
O4B Fe2B N3B 160.8(6) 3_766 . ?
O4B Fe2B N3B 115.8(6) . . ?
O4B Fe2B N4B 96.3(5) . . ?
O4B Fe2B N4B 92.9(5) 3_766 . ?
N3B Fe2B N4B 78.0(6) . . ?
C20A O3A Fe2A 128.0(5) . . ?
C20B O3B Fe2B 128.0(13) . . ?
Fe2A O4A Fe2A 98.46(19) . 3_566 ?
C30A O4A Fe2A 123.4(5) . 3_566 ?
C30A O4A Fe2A 123.6(4) . . ?
Fe2B O4B Fe2B 98.2(6) . 3_766 ?
C30B O4B Fe2B 125.0(14) . 3_766 ?
C30B O4B Fe2B 118.3(14) . . ?
C22A N3A Fe2A 125.6(5) . . ?
C22A N3A C24A 117.1(6) . . ?
C24A N3A Fe2A 117.2(5) . . ?
C22B N3B Fe2B 132.0(15) . . ?
C22B N3B C24B 112.8(18) . . ?
C24B N3B Fe2B 114.0(15) . . ?
C25A N4A Fe2A 115.6(5) . . ?
C29A N4A Fe2A 123.7(5) . . ?
C29A N4A C25A 120.6(6) . . ?
C25B N4B Fe2B 116.0(7) . . ?
C25B N4B C29B 120.0 . . ?
C29B N4B Fe2B 123.9(7) . . ?
N4B C25B C26B 120.0 . . ?
N4B C25B C24B 118.6(14) . . ?
C26B C25B C24B 121.1(14) . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B C26B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
N4B C29B H29B 120.0 . . ?
C28B C29B N4B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C20A C19A H19A 109.5 . . ?
C20A C19A H19B 109.5 . . ?
C20A C19A H19C 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C20B C19B H19D 109.5 . . ?
C20B C19B H19E 109.5 . . ?
C20B C19B H19F 109.5 . . ?
O3A C20A C19A 115.0(7) . . ?
O3A C20A C21A 125.5(7) . . ?
C21A C20A C19A 119.5(7) . . ?
O3B C20B C19B 114(2) . . ?
O3B C20B C21B 124.6(19) . . ?
C21B C20B C19B 121(2) . . ?
C20A C21A H21A 116.5 . . ?
C20A C21A C22A 127.0(7) . . ?
C22A C21A H21A 116.5 . . ?
C20B C21B H21B 114.1 . . ?
C20B C21B C22B 132(2) . . ?
C22B C21B H21B 114.1 . . ?
N3A C22A C21A 122.6(7) . . ?
N3A C22A C23 122.4(7) . . ?
C21A C22A C23 115.0(6) . . ?
N3B C22B C21B 114.3(17) . . ?
N3B C22B C23 117.9(17) . . ?
C21B C22B C23 127.8(18) . . ?
C22A C23 H23A 109.5 . . ?
C22A C23 H23B 109.5 . . ?
C22A C23 H23C 109.5 . . ?
C22B C23 H23D 109.5 . . ?
C22B C23 H23E 109.5 . . ?
C22B C23 H23F 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
N3A C24A H24A 109.2 . . ?
N3A C24A H24B 109.2 . . ?
N3A C24A C25A 112.0(7) . . ?
H24A C24A H24B 107.9 . . ?
C25A C24A H24A 109.2 . . ?
C25A C24A H24B 109.2 . . ?
N3B C24B H24C 109.1 . . ?
N3B C24B H24D 109.1 . . ?
C25B C24B N3B 112.5(19) . . ?
C25B C24B H24C 109.1 . . ?
C25B C24B H24D 109.1 . . ?
H24C C24B H24D 107.8 . . ?
N4A C25A C24A 117.6(7) . . ?
N4A C25A C26A 120.5(8) . . ?
C26A C25A C24A 121.8(8) . . ?
C25A C26A H26A 120.6 . . ?
C27A C26A C25A 118.8(10) . . ?
C27A C26A H26A 120.6 . . ?
C26A C27A H27A 120.1 . . ?
C28A C27A C26A 119.7(9) . . ?
C28A C27A H27A 120.1 . . ?
C27A C28A H28A 120.7 . . ?
C27A C28A C29A 118.6(8) . . ?
C29A C28A H28A 120.7 . . ?
N4A C29A C28A 121.7(7) . . ?
N4A C29A H29A 119.1 . . ?
C28A C29A H29A 119.1 . . ?
O4A C30A H30A 109.0 . . ?
O4A C30A H30B 109.0 . . ?
O4A C30A C31A 112.7(6) . . ?
H30A C30A H30B 107.8 . . ?
C31A C30A H30A 109.0 . . ?
C31A C30A H30B 109.0 . . ?
O4B C30B H30C 109.1 . . ?
O4B C30B H30D 109.1 . . ?
O4B C30B C31B 112.7(18) . . ?
H30C C30B H30D 107.8 . . ?
C31B C30B H30C 109.1 . . ?
C31B C30B H30D 109.1 . . ?
C32A C31A C30A 121.4(6) . . ?
C36A C31A C30A 120.6(7) . . ?
C36A C31A C32A 117.9(7) . . ?
C31A C32A H32A 119.3 . . ?
C31A C32A C33A 121.4(8) . . ?
C33A C32A H32A 119.3 . . ?
C32A C33A H33A 120.1 . . ?
C34A C33A C32A 119.9(11) . . ?
C34A C33A H33A 120.1 . . ?
C33A C34A H34A 120.2 . . ?
C35A C34A C33A 119.6(9) . . ?
C35A C34A H34A 120.2 . . ?
C34A C35A H35A 120.1 . . ?
C34A C35A C36A 119.8(9) . . ?
C36A C35A H35A 120.1 . . ?
C36B C35B H35B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C35B C36B C31B 120.0 . . ?
C31B C36B H36B 120.0 . . ?
C36B C31B C30B 119.7(16) . . ?
C32B C31B C30B 120.3(16) . . ?
C32B C31B C36B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C31A C36A C35A 121.4(9) . . ?
C31A C36A H36A 119.3 . . ?
C35A C36A H36A 119.3 . . ?
O1 Fe1 O2 95.11(15) . . ?
O1 Fe1 O2 101.72(15) . 3_656 ?
O1 Fe1 N1 86.35(16) . . ?
O1 Fe1 N2 159.92(16) . . ?
O2 Fe1 O2 81.55(15) . 3_656 ?
O2 Fe1 N1 155.76(16) . . ?
O2 Fe1 N1 121.93(16) 3_656 . ?
O2 Fe1 N2 97.00(15) 3_656 . ?
O2 Fe1 N2 94.77(16) . . ?
N1 Fe1 N2 77.55(17) . . ?
C2 O1 Fe1 131.1(3) . . ?
Fe1 O2 Fe1 98.45(15) . 3_656 ?
C12 O2 Fe1 119.0(3) . . ?
C12 O2 Fe1 118.7(3) . 3_656 ?
C4 N1 Fe1 128.1(4) . . ?
C4 N1 C6 115.7(4) . . ?
C6 N1 Fe1 115.9(3) . . ?
C7 N2 Fe1 115.5(4) . . ?
C7 N2 C11 117.6(5) . . ?
C11 N2 Fe1 126.3(4) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 115.0(5) . . ?
O1 C2 C3 124.7(5) . . ?
C3 C2 C1 120.3(5) . . ?
C2 C3 H3 116.9 . . ?
C2 C3 C4 126.3(5) . . ?
C4 C3 H3 116.9 . . ?
N1 C4 C3 122.4(5) . . ?
N1 C4 C5 121.9(5) . . ?
C3 C4 C5 115.7(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.0 . . ?
N1 C6 H6B 109.0 . . ?
N1 C6 C7 112.8(4) . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
N2 C7 C6 117.1(5) . . ?
N2 C7 C8 122.2(5) . . ?
C8 C7 C6 120.7(5) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(6) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.7 . . ?
C8 C9 C10 118.5(6) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 120.6 . . ?
C11 C10 C9 118.8(6) . . ?
C11 C10 H10 120.6 . . ?
N2 C11 C10 123.1(5) . . ?
N2 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
O2 C12 H12A 109.0 . . ?
O2 C12 H12B 109.0 . . ?
O2 C12 C13 112.9(4) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C14 C13 C12 119.9(5) . . ?
C18 C13 C12 121.4(5) . . ?
C18 C13 C14 118.7(5) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.1(7) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.5(7) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(7) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.9(6) . . ?
C13 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?

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
Fe2A O3A C20A C19A 168.9(5) . . . . ?
Fe2A O3A C20A C21A -11.0(11) . . . . ?
Fe2A O4A C30A C31A 102.9(7) 3_566 . . . ?
Fe2A O4A C30A C31A -126.5(6) . . . . ?
Fe2A N3A C22A C21A 7.2(10) . . . . ?
Fe2A N3A C22A C23 -175.2(5) . . . . ?
Fe2A N3A C24A C25A -3.3(9) . . . . ?
Fe2A N4A C25A C24A 2.9(8) . . . . ?
Fe2A N4A C25A C26A -179.0(6) . . . . ?
Fe2A N4A C29A C28A 177.9(5) . . . . ?
Fe2B O3B C20B C19B -163.0(15) . . . . ?
Fe2B O3B C20B C21B 10(3) . . . . ?
Fe2B O4B C30B C31B -168.1(10) 3_766 . . . ?
Fe2B O4B C30B C31B 66.7(19) . . . . ?
Fe2B N3B C22B C21B -16(3) . . . . ?
Fe2B N3B C22B C23 163.3(11) . . . . ?
Fe2B N3B C24B C25B 11(3) . . . . ?
Fe2B N4B C25B C26B 177.6(10) . . . . ?
Fe2B N4B C25B C24B 3(2) . . . . ?
Fe2B N4B C29B C28B -177.4(11) . . . . ?
O3A C20A C21A C22A -6.1(12) . . . . ?
O3B C20B C21B C22B -3(4) . . . . ?
O4A C30A C31A C32A 142.9(7) . . . . ?
O4A C30A C31A C36A -40.5(10) . . . . ?
O4B C30B C31B C36B -147.0(17) . . . . ?
O4B C30B C31B C32B 34.0(18) . . . . ?
N3A C24A C25A N4A 0.2(10) . . . . ?
N3A C24A C25A C26A -177.9(7) . . . . ?
N4A C25A C26A C27A 1.1(13) . . . . ?
N4B C25B C26B C27B 0.0 . . . . ?
N4B C25B C24B N3B -9(3) . . . . ?
C25B N4B C29B C28B 0.0 . . . . ?
C25B C26B C27B C28B 0.0 . . . . ?
C26B C25B C24B N3B 176.6(14) . . . . ?
C26B C27B C28B C29B 0.0 . . . . ?
C27B C28B C29B N4B 0.0 . . . . ?
C29B N4B C25B C26B 0.0 . . . . ?
C29B N4B C25B C24B -174.5(19) . . . . ?
C19A C20A C21A C22A 173.9(7) . . . . ?
C19B C20B C21B C22B 170(2) . . . . ?
C20A C21A C22A N3A 7.6(12) . . . . ?
C20A C21A C22A C23 -170.2(7) . . . . ?
C20B C21B C22B N3B 5(3) . . . . ?
C20B C21B C22B C23 -173.7(19) . . . . ?
C22A N3A C24A C25A 179.9(6) . . . . ?
C22B N3B C24B C25B 179(2) . . . . ?
C24A N3A C22A C21A -176.3(7) . . . . ?
C24A N3A C22A C23 1.3(10) . . . . ?
C24A C25A C26A C27A 179.2(8) . . . . ?
C24B N3B C22B C21B 178.0(19) . . . . ?
C24B N3B C22B C23 -3(3) . . . . ?
C24B C25B C26B C27B 174(2) . . . . ?
C25A N4A C29A C28A -0.3(11) . . . . ?
C25A C26A C27A C28A -0.7(14) . . . . ?
C26A C27A C28A C29A -0.2(13) . . . . ?
C27A C28A C29A N4A 0.7(12) . . . . ?
C29A N4A C25A C24A -178.8(7) . . . . ?
C29A N4A C25A C26A -0.6(11) . . . . ?
C30A C31A C32A C33A 175.9(8) . . . . ?
C30A C31A C36A C35A -174.8(8) . . . . ?
C30B C31B C32B C33B 179.0(8) . . . . ?
C31A C32A C33A C34A -1.2(13) . . . . ?
C32A C31A C36A C35A 1.9(12) . . . . ?
C32A C33A C34A C35A 1.9(13) . . . . ?
C33A C34A C35A C36A -0.7(13) . . . . ?
C34A C35A C36A C31A -1.2(13) . . . . ?
C35B C36B C31B C30B -179.0(8) . . . . ?
C35B C36B C31B C32B 0.0 . . . . ?
C36B C35B C34B C33B 0.0 . . . . ?
C36B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C34B C35B C36B C31B 0.0 . . . . ?
C36A C31A C32A C33A -0.7(12) . . . . ?
Fe1 O1 C2 C1 -173.6(4) . . . . ?
Fe1 O1 C2 C3 5.9(9) . . . . ?
Fe1 O2 C12 C13 -53.9(5) 3_656 . . . ?
Fe1 O2 C12 C13 -173.6(3) . . . . ?
Fe1 N1 C4 C3 -6.2(8) . . . . ?
Fe1 N1 C4 C5 173.9(4) . . . . ?
Fe1 N1 C6 C7 5.6(6) . . . . ?
Fe1 N2 C7 C6 -9.4(6) . . . . ?
Fe1 N2 C7 C8 170.9(4) . . . . ?
Fe1 N2 C11 C10 -168.7(4) . . . . ?
O1 C2 C3 C4 3.1(9) . . . . ?
O2 C12 C13 C14 145.9(5) . . . . ?
O2 C12 C13 C18 -35.5(7) . . . . ?
N1 C6 C7 N2 2.7(7) . . . . ?
N1 C6 C7 C8 -177.6(5) . . . . ?
N2 C7 C8 C9 -1.3(9) . . . . ?
C1 C2 C3 C4 -177.3(5) . . . . ?
C2 C3 C4 N1 -2.6(9) . . . . ?
C2 C3 C4 C5 177.3(5) . . . . ?
C4 N1 C6 C7 -179.5(5) . . . . ?
C6 N1 C4 C3 179.7(5) . . . . ?
C6 N1 C4 C5 -0.2(7) . . . . ?
C6 C7 C8 C9 179.0(5) . . . . ?
C7 N2 C11 C10 1.9(8) . . . . ?
C7 C8 C9 C10 2.2(9) . . . . ?
C8 C9 C10 C11 -1.2(9) . . . . ?
C9 C10 C11 N2 -0.9(9) . . . . ?
C11 N2 C7 C6 179.0(5) . . . . ?
C11 N2 C7 C8 -0.8(8) . . . . ?
C12 C13 C14 C15 176.8(6) . . . . ?
C12 C13 C18 C17 -177.6(5) . . . . ?
C13 C14 C15 C16 0.5(12) . . . . ?
C14 C13 C18 C17 1.0(9) . . . . ?
C14 C15 C16 C17 1.8(12) . . . . ?
C15 C16 C17 C18 -2.6(11) . . . . ?
C16 C17 C18 C13 1.2(10) . . . . ?
C18 C13 C14 C15 -1.9(10) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
15 2 -1 0.0363 14.9784 2.0012 -0.9828 0.9155 -0.1619 -0.3598
-9 -2 5 0.0443 -9.0241 -2.0128 4.9959 0.0316 -0.0181 0.9539
-14 -3 4 0.0484 -13.5048 -3.0095 3.9886 -0.4297 0.0145 0.8525
-10 5 5 0.0518 -10.0430 4.9869 4.9985 0.1292 0.5542 0.8691
10 2 -5 0.0229 9.5233 2.0127 -4.9954 0.0019 0.0071 -0.9595
-5 -10 3 0.0557 -4.9893 -10.0072 2.9934 -0.1611 -0.7114 0.6885
5 -11 -2 0.0592 4.5428 -10.9943 -2.0036 -0.2298 -0.9401 -0.2299
3 11 -2 0.0787 2.9807 11.0046 -1.9937 0.1870 0.8223 -0.5146
2 0 -5 0.0295 2.0415 0.0136 -5.0052 -0.5475 0.0154 -0.8485
-11 -3 -1 0.0527 -11.4633 -2.9960 -1.0166 -0.9771 0.0299 0.0040
-1 4 -4 0.0383 -1.4735 4.0109 -4.0057 -0.5516 0.3952 -0.6990
-15 0 5 0.0433 -14.5209 -0.0123 4.9905 -0.2898 0.2604 0.9878

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method Toluene/Hexane
####################################################################### 
# 
# 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_Complex1c
_database_code_depnum_ccdc_archive 'CCDC 1470383'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_audit_creation_date             2016-01-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C54 H60 Fe2 N4 O4, 0.833(C7 H8), 0.167(C6 H14)'
_chemical_formula_sum            'C60.83 H69 Fe2 N4 O4'
_chemical_formula_weight         1031.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H30 Fe N2 O2'
_chemical_oxdiff_usercomment     '@ 120 K BRML104'
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'
Fe Fe 0.3463 0.8444 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   34.0413(13)
_cell_length_b                   15.5968(6)
_cell_length_c                   20.4395(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.031(3)
_cell_angle_gamma                90
_cell_volume                     10745.7(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    15934
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      26.3450
_cell_measurement_theta_min      3.3280
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.769
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            157681
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.351
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         2.747
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   32.50   0.7500   25.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3914  -99.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   42.25   0.7500   25.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3914   57.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
  3 omega  -17.00    8.50   0.7500   25.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3914  -99.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
  4 omega  -66.00  -39.00   0.7500   25.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3914  -57.0000  120.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   59.50   0.7500   25.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633   77.0000 -120.0000 106

#__ type_ start__ end____ width___ exp.time_
  6 omega  -64.00   -4.00   0.7500   25.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633  -38.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
  7 omega  -19.00   46.25   0.7500   25.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633  -99.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
  8 omega    3.00   28.50   0.7500   25.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633  -77.0000  150.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega  -16.00   30.50   0.7500   25.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633  -38.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
 10 omega   -1.00   28.25   0.7500   25.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633  -38.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
 11 omega    3.00   30.00   0.7500   25.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633  -19.0000  -60.0000 36

#__ type_ start__ end____ width___ exp.time_
 12 omega  -64.00   30.50   0.7500   25.0000
omega____ theta____ kappa____ phi______ frames
    -        8.5633  -38.0000  -60.0000 126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0203244000
_diffrn_orient_matrix_UB_12      -0.0084418000
_diffrn_orient_matrix_UB_13      -0.0109265000
_diffrn_orient_matrix_UB_21      0.0053343000
_diffrn_orient_matrix_UB_22      -0.0375148000
_diffrn_orient_matrix_UB_23      -0.0163074000
_diffrn_orient_matrix_UB_31      -0.0011464000
_diffrn_orient_matrix_UB_32      -0.0242687000
_diffrn_orient_matrix_UB_33      0.0290270000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15942
_reflns_number_total             19635
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1311
_refine_ls_number_reflns         19635
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²+14.0751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C128-C127 = C127-C126
 1.56 with sigma of 0.02
 C126-C125 = C125-C124
 1.56 with sigma of 0.02
 C123-C124
 1.56 with sigma of 0.02
3. Restrained angles
 C115-C109-C110, C123-C119-C120
 fixed at 120 with sigma of 0.02
 C118-C119-C123
 fixed at 120 with sigma of 0.02
4. Rigid bond restraints
 C116, C117, C119, C120, C121, C118
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C128) = Uanis(C127) = Uanis(C126) = Uanis(C125) = Uanis(C124) =
Uanis(C123)
6. Others
 Fixed Sof: C123(0.33333) H12A(0.33333) H12B(0.33333) H12C(0.33333)
 C124(0.33333) H12D(0.33333) H12E(0.33333) C125(0.33333) H12F(0.33333)
 H12G(0.33333) C126(0.33333) H12H(0.33333) H12I(0.33333) C127(0.33333)
 H12J(0.33333) H12K(0.33333) C128(0.33333) H12L(0.33333) H12M(0.33333)
 H12N(0.33333) C116(0.66667) C117(0.66667) H117(0.66667) C118(0.66667)
 H118(0.66667) C119(0.66667) H119(0.66667) C120(0.66667) H120(0.66667)
 C121(0.66667) H121(0.66667) C122(0.66667) H12O(0.66667) H12P(0.66667)
 H12Q(0.66667)
7.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C15(H15A,H15B), C16(H16A,H16B), C60(H60A,H60B),
 C61(H61A,H61B), C69(H69A,H69B), C70(H70A,H70B), C124(H12D,H12E), C125(H12F,
 H12G), C126(H12H,H12I), C127(H12J,H12K)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C12(H12), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C39(H39),
  C40(H40), C41(H41), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48),
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C57(H57), C66(H66), C75(H75),
  C76(H76), C77(H77), C80(H80), C81(H81), C82(H82), C83(H83), C84(H84),
 C86(H86), C87(H87), C88(H88), C89(H89), C90(H90), C93(H93), C94(H94), C95(H95),
  C98(H98), C99(H99), C100(H100), C101(H101), C102(H102), C104(H104),
 C105(H105), C106(H106), C107(H107), C108(H108), C110(H110), C111(H111),
 C112(H112), C113(H113), C114(H114), C117(H117), C118(H118), C119(H119),
 C120(H120), C121(H121)
7.c Fitted hexagon refined as free rotating group:
 C116(C117,C118,C119,C120,C121)
7.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C55(H55A,H55B,H55C), C59(H59A,H59B,H59C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C68(H68A,H68B,H68C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C123(H12A,H12B,H12C), C128(H12L,H12M,H12N), C115(H11A,H11B,H11C),
 C122(H12O,H12P,H12Q)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.03818(2) 0.47781(3) 0.71554(2) 0.01568(11) Uani 1 1 d . . . . .
Fe2 Fe 0.13438(2) 0.45817(3) 0.70190(2) 0.01468(10) Uani 1 1 d . . . . .
O1 O 0.08779(6) 0.40337(13) 0.75173(10) 0.0194(5) Uani 1 1 d . . . . .
O2 O 0.08087(6) 0.49657(13) 0.65200(9) 0.0171(5) Uani 1 1 d . . . . .
O3 O -0.00554(7) 0.40293(15) 0.69432(11) 0.0270(5) Uani 1 1 d . . . . .
O4 O 0.16800(6) 0.36229(13) 0.68515(10) 0.0165(5) Uani 1 1 d . . . . .
N1 N 0.04172(8) 0.52205(18) 0.81370(13) 0.0267(7) Uani 1 1 d . . . . .
N2 N 0.00733(9) 0.60494(17) 0.69834(13) 0.0266(7) Uani 1 1 d . . . . .
N3 N 0.15668(8) 0.57321(17) 0.66509(13) 0.0217(6) Uani 1 1 d . . . . .
N4 N 0.16721(8) 0.52043(16) 0.79133(12) 0.0202(6) Uani 1 1 d . . . . .
C1 C 0.11001(11) 0.2791(2) 0.81228(17) 0.0313(9) Uani 1 1 d . . . . .
H1A H 0.0948 0.2384 0.7822 0.047 Uiso 1 1 calc GR . . . .
H1B H 0.1124 0.2570 0.8576 0.047 Uiso 1 1 calc GR . . . .
H1C H 0.1365 0.2864 0.7995 0.047 Uiso 1 1 calc GR . . . .
C2 C 0.08901(9) 0.3639(2) 0.80861(16) 0.0232(7) Uani 1 1 d . . . . .
C3 C 0.07371(10) 0.3967(2) 0.86190(16) 0.0289(8) Uani 1 1 d . . . . .
H3 H 0.0757 0.3614 0.9001 0.035 Uiso 1 1 calc R . . . .
C4 C 0.05506(10) 0.4780(2) 0.86613(16) 0.0297(8) Uani 1 1 d . . . . .
C5 C 0.05279(12) 0.5110(3) 0.93558(17) 0.0440(11) Uani 1 1 d . . . . .
H5A H 0.0711 0.5594 0.9452 0.066 Uiso 1 1 calc GR . . . .
H5B H 0.0602 0.4650 0.9676 0.066 Uiso 1 1 calc GR . . . .
H5C H 0.0257 0.5299 0.9387 0.066 Uiso 1 1 calc GR . . . .
C6 C 0.02426(12) 0.6073(2) 0.81998(18) 0.0384(10) Uani 1 1 d . . . . .
H6A H 0.0450 0.6519 0.8210 0.046 Uiso 1 1 calc R . . . .
H6B H 0.0126 0.6108 0.8616 0.046 Uiso 1 1 calc R . . . .
C7 C -0.00741(10) 0.6218(2) 0.76183(16) 0.0274(8) Uani 1 1 d . . . . .
H7A H -0.0302 0.5837 0.7657 0.033 Uiso 1 1 calc R . . . .
H7B H -0.0168 0.6818 0.7624 0.033 Uiso 1 1 calc R . . . .
C8 C 0.03403(15) 0.6739(2) 0.6834(2) 0.0571(13) Uani 1 1 d . . . . .
H8A H 0.0571 0.6761 0.7178 0.086 Uiso 1 1 calc GR . . . .
H8B H 0.0200 0.7289 0.6818 0.086 Uiso 1 1 calc GR . . . .
H8C H 0.0428 0.6629 0.6405 0.086 Uiso 1 1 calc GR . . . .
C9 C -0.02751(12) 0.6025(3) 0.64659(17) 0.0424(11) Uani 1 1 d . . . . .
H9A H -0.0187 0.5975 0.6031 0.064 Uiso 1 1 calc GR . . . .
H9B H -0.0429 0.6554 0.6483 0.064 Uiso 1 1 calc GR . . . .
H9C H -0.0441 0.5531 0.6539 0.064 Uiso 1 1 calc GR . . . .
C10 C 0.04364(10) 0.5019(2) 0.54445(15) 0.0263(8) Uani 1 1 d . . . . .
H10A H 0.0468 0.4413 0.5336 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.0419 0.5363 0.5040 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.0193 0.5092 0.5645 0.039 Uiso 1 1 calc GR . . . .
C11 C 0.07868(9) 0.5307(2) 0.59223(14) 0.0189(7) Uani 1 1 d . . . . .
C12 C 0.10530(10) 0.5869(2) 0.57370(15) 0.0210(7) Uani 1 1 d . . . . .
H12 H 0.0996 0.6101 0.5305 0.025 Uiso 1 1 calc R . . . .
C13 C 0.14127(10) 0.6149(2) 0.61282(16) 0.0239(7) Uani 1 1 d . . . . .
C14 C 0.15989(12) 0.6963(2) 0.59045(19) 0.0390(10) Uani 1 1 d . . . . .
H14A H 0.1579 0.7419 0.6228 0.058 Uiso 1 1 calc GR . . . .
H14B H 0.1459 0.7138 0.5474 0.058 Uiso 1 1 calc GR . . . .
H14C H 0.1879 0.6856 0.5867 0.058 Uiso 1 1 calc GR . . . .
C15 C 0.19239(11) 0.6081(2) 0.70545(17) 0.0313(9) Uani 1 1 d . . . . .
H15A H 0.1872 0.6673 0.7196 0.038 Uiso 1 1 calc R . . . .
H15B H 0.2147 0.6100 0.6791 0.038 Uiso 1 1 calc R . . . .
C16 C 0.20315(9) 0.5514(2) 0.76537(16) 0.0248(8) Uani 1 1 d . . . . .
H16A H 0.2187 0.5017 0.7532 0.030 Uiso 1 1 calc R . . . .
H16B H 0.2199 0.5840 0.8002 0.030 Uiso 1 1 calc R . . . .
C17 C 0.17877(10) 0.4595(2) 0.84561(16) 0.0294(8) Uani 1 1 d . . . . .
H17A H 0.1551 0.4409 0.8640 0.044 Uiso 1 1 calc GR . . . .
H17B H 0.1972 0.4875 0.8802 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.1917 0.4097 0.8288 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.14538(10) 0.5924(2) 0.81635(18) 0.0311(9) Uani 1 1 d . . . . .
H18A H 0.1366 0.6321 0.7801 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.1628 0.6226 0.8511 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.1222 0.5702 0.8345 0.047 Uiso 1 1 calc GR . . . .
C19 C -0.03764(9) 0.3631(2) 0.66687(15) 0.0201(7) Uani 1 1 d . . . . .
C20 C -0.07385(9) 0.3740(2) 0.69348(15) 0.0212(7) Uani 1 1 d . . . . .
C21 C -0.10838(10) 0.3338(2) 0.66381(16) 0.0246(8) Uani 1 1 d . . . . .
H21 H -0.1323 0.3412 0.6820 0.029 Uiso 1 1 calc R . . . .
C22 C -0.10828(10) 0.2830(2) 0.60797(16) 0.0257(8) Uani 1 1 d . . . . .
H22 H -0.1320 0.2566 0.5876 0.031 Uiso 1 1 calc R . . . .
C23 C -0.07325(10) 0.2716(2) 0.58257(15) 0.0221(7) Uani 1 1 d . . . . .
H23 H -0.0733 0.2367 0.5445 0.027 Uiso 1 1 calc R . . . .
C24 C -0.03757(9) 0.30927(19) 0.61051(15) 0.0189(7) Uani 1 1 d . . . . .
C25 C -0.07570(10) 0.4277(2) 0.75311(16) 0.0227(7) Uani 1 1 d . . . . .
C26 C -0.04944(11) 0.4160(2) 0.81153(17) 0.0301(8) Uani 1 1 d . . . . .
H26 H -0.0287 0.3750 0.8127 0.036 Uiso 1 1 calc R . . . .
C27 C -0.05324(12) 0.4630(2) 0.86741(18) 0.0355(9) Uani 1 1 d . . . . .
H27 H -0.0356 0.4529 0.9069 0.043 Uiso 1 1 calc R . . . .
C28 C -0.08256(12) 0.5249(3) 0.86645(18) 0.0394(10) Uani 1 1 d . . . . .
H28 H -0.0848 0.5579 0.9048 0.047 Uiso 1 1 calc R . . . .
C29 C -0.10855(12) 0.5381(3) 0.80899(19) 0.0393(10) Uani 1 1 d . . . . .
H29 H -0.1286 0.5806 0.8078 0.047 Uiso 1 1 calc R . . . .
C30 C -0.10541(10) 0.4899(2) 0.75342(17) 0.0300(8) Uani 1 1 d . . . . .
H30 H -0.1237 0.4991 0.7145 0.036 Uiso 1 1 calc R . . . .
C31 C -0.00060(9) 0.28773(19) 0.58261(15) 0.0196(7) Uani 1 1 d . . . . .
C32 C -0.00207(11) 0.2670(2) 0.51571(16) 0.0260(8) Uani 1 1 d . . . . .
H32 H -0.0265 0.2719 0.4871 0.031 Uiso 1 1 calc R . . . .
C33 C 0.03145(11) 0.2393(2) 0.49035(17) 0.0298(8) Uani 1 1 d . . . . .
H33 H 0.0296 0.2248 0.4449 0.036 Uiso 1 1 calc R . . . .
C34 C 0.06754(11) 0.2326(2) 0.53071(17) 0.0301(8) Uani 1 1 d . . . . .
H34 H 0.0904 0.2128 0.5134 0.036 Uiso 1 1 calc R . . . .
C35 C 0.06982(10) 0.2550(2) 0.59652(16) 0.0250(8) Uani 1 1 d . . . . .
H35 H 0.0946 0.2518 0.6243 0.030 Uiso 1 1 calc R . . . .
C36 C 0.03654(9) 0.2819(2) 0.62229(16) 0.0209(7) Uani 1 1 d . . . . .
H36 H 0.0388 0.2969 0.6677 0.025 Uiso 1 1 calc R . . . .
C37 C 0.20488(9) 0.36392(19) 0.67083(14) 0.0162(7) Uani 1 1 d . . . . .
C38 C 0.21494(9) 0.40075(19) 0.61134(15) 0.0170(7) Uani 1 1 d . . . . .
C39 C 0.25467(9) 0.4068(2) 0.60236(16) 0.0231(7) Uani 1 1 d . . . . .
H39 H 0.2611 0.4319 0.5628 0.028 Uiso 1 1 calc R . . . .
C40 C 0.28507(10) 0.3777(2) 0.64878(16) 0.0249(8) Uani 1 1 d . . . . .
H40 H 0.3120 0.3849 0.6423 0.030 Uiso 1 1 calc R . . . .
C41 C 0.27566(9) 0.3379(2) 0.70484(15) 0.0222(7) Uani 1 1 d . . . . .
H41 H 0.2964 0.3164 0.7365 0.027 Uiso 1 1 calc R . . . .
C42 C 0.23649(9) 0.3286(2) 0.71626(15) 0.0184(7) Uani 1 1 d . . . . .
C43 C 0.18467(9) 0.4294(2) 0.55595(14) 0.0179(7) Uani 1 1 d . . . . .
C44 C 0.14999(9) 0.3828(2) 0.53653(15) 0.0201(7) Uani 1 1 d . . . . .
H44 H 0.1437 0.3354 0.5624 0.024 Uiso 1 1 calc R . . . .
C45 C 0.12458(10) 0.4049(2) 0.47967(15) 0.0250(8) Uani 1 1 d . . . . .
H45 H 0.1015 0.3715 0.4663 0.030 Uiso 1 1 calc R . . . .
C46 C 0.13272(10) 0.4753(2) 0.44242(16) 0.0274(8) Uani 1 1 d . . . . .
H46 H 0.1152 0.4906 0.4039 0.033 Uiso 1 1 calc R . . . .
C47 C 0.16649(10) 0.5232(2) 0.46178(16) 0.0276(8) Uani 1 1 d . . . . .
H47 H 0.1721 0.5718 0.4367 0.033 Uiso 1 1 calc R . . . .
C48 C 0.19223(10) 0.5006(2) 0.51767(16) 0.0233(7) Uani 1 1 d . . . . .
H48 H 0.2154 0.5339 0.5303 0.028 Uiso 1 1 calc R . . . .
C49 C 0.22889(9) 0.2794(2) 0.77612(15) 0.0208(7) Uani 1 1 d . . . . .
C50 C 0.20158(10) 0.2124(2) 0.77075(17) 0.0259(8) Uani 1 1 d . . . . .
H50 H 0.1867 0.1998 0.7290 0.031 Uiso 1 1 calc R . . . .
C51 C 0.19578(11) 0.1635(2) 0.82579(18) 0.0340(9) Uani 1 1 d . . . . .
H51 H 0.1775 0.1172 0.8211 0.041 Uiso 1 1 calc R . . . .
C52 C 0.21647(12) 0.1823(3) 0.88704(18) 0.0388(10) Uani 1 1 d . . . . .
H52 H 0.2121 0.1498 0.9247 0.047 Uiso 1 1 calc R . . . .
C53 C 0.24352(11) 0.2489(3) 0.89315(18) 0.0369(10) Uani 1 1 d . . . . .
H53 H 0.2578 0.2622 0.9352 0.044 Uiso 1 1 calc R . . . .
C54 C 0.24996(10) 0.2967(2) 0.83783(16) 0.0271(8) Uani 1 1 d . . . . .
H54 H 0.2690 0.3416 0.8425 0.033 Uiso 1 1 calc R . . . .
Fe3 Fe 0.37197(2) 0.54200(3) 0.28522(2) 0.01582(11) Uani 1 1 d . . . . .
Fe4 Fe 0.46890(2) 0.54589(3) 0.27436(2) 0.01533(11) Uani 1 1 d . . . . .
O5 O 0.42691(6) 0.50948(13) 0.33434(9) 0.0174(5) Uani 1 1 d . . . . .
O6 O 0.41568(6) 0.60798(14) 0.23781(10) 0.0199(5) Uani 1 1 d . . . . .
O7 O 0.33946(6) 0.63554(13) 0.31143(10) 0.0199(5) Uani 1 1 d . . . . .
O8 O 0.50579(6) 0.63730(13) 0.29568(10) 0.0220(5) Uani 1 1 d . . . . .
N5 N 0.35586(8) 0.41519(16) 0.31308(13) 0.0214(6) Uani 1 1 d . . . . .
N6 N 0.33704(8) 0.48915(17) 0.19276(13) 0.0213(6) Uani 1 1 d . . . . .
N7 N 0.46866(8) 0.50168(18) 0.17693(13) 0.0236(6) Uani 1 1 d . . . . .
N8 N 0.51124(8) 0.43253(16) 0.29264(13) 0.0215(6) Uani 1 1 d . . . . .
C55 C 0.46212(10) 0.5018(2) 0.44314(16) 0.0259(8) Uani 1 1 d . . . . .
H55A H 0.4865 0.5106 0.4234 0.039 Uiso 1 1 calc GR . . . .
H55B H 0.4671 0.4600 0.4792 0.039 Uiso 1 1 calc GR . . . .
H55C H 0.4537 0.5564 0.4606 0.039 Uiso 1 1 calc GR . . . .
C56 C 0.43012(9) 0.4689(2) 0.39168(14) 0.0184(7) Uani 1 1 d . . . . .
C57 C 0.40664(9) 0.4032(2) 0.40521(15) 0.0208(7) Uani 1 1 d . . . . .
H57 H 0.4129 0.3764 0.4471 0.025 Uiso 1 1 calc R . . . .
C58 C 0.37315(10) 0.3701(2) 0.36219(16) 0.0224(7) Uani 1 1 d . . . . .
C59 C 0.35922(10) 0.2817(2) 0.37745(18) 0.0302(8) Uani 1 1 d . . . . .
H59A H 0.3307 0.2831 0.3798 0.045 Uiso 1 1 calc GR . . . .
H59B H 0.3734 0.2624 0.4199 0.045 Uiso 1 1 calc GR . . . .
H59C H 0.3645 0.2420 0.3425 0.045 Uiso 1 1 calc GR . . . .
C60 C 0.32232(10) 0.3760(2) 0.27039(17) 0.0293(8) Uani 1 1 d . . . . .
H60A H 0.3017 0.3584 0.2972 0.035 Uiso 1 1 calc R . . . .
H60B H 0.3314 0.3245 0.2486 0.035 Uiso 1 1 calc R . . . .
C61 C 0.30540(10) 0.4404(2) 0.21901(17) 0.0271(8) Uani 1 1 d . . . . .
H61A H 0.2891 0.4101 0.1823 0.032 Uiso 1 1 calc R . . . .
H61B H 0.2880 0.4807 0.2388 0.032 Uiso 1 1 calc R . . . .
C62 C 0.36182(10) 0.4314(2) 0.15866(17) 0.0304(8) Uani 1 1 d . . . . .
H62A H 0.3811 0.4652 0.1383 0.046 Uiso 1 1 calc GR . . . .
H62B H 0.3449 0.3992 0.1244 0.046 Uiso 1 1 calc GR . . . .
H62C H 0.3759 0.3912 0.1906 0.046 Uiso 1 1 calc GR . . . .
C63 C 0.31812(11) 0.5528(2) 0.14513(16) 0.0310(8) Uani 1 1 d . . . . .
H63A H 0.3028 0.5934 0.1680 0.046 Uiso 1 1 calc GR . . . .
H63B H 0.3004 0.5234 0.1103 0.046 Uiso 1 1 calc GR . . . .
H63C H 0.3386 0.5838 0.1255 0.046 Uiso 1 1 calc GR . . . .
C64 C 0.38671(11) 0.7255(2) 0.17500(17) 0.0305(8) Uani 1 1 d . . . . .
H64A H 0.3611 0.7136 0.1897 0.046 Uiso 1 1 calc GR . . . .
H64B H 0.3824 0.7454 0.1291 0.046 Uiso 1 1 calc GR . . . .
H64C H 0.4007 0.7700 0.2031 0.046 Uiso 1 1 calc GR . . . .
C65 C 0.41124(9) 0.6452(2) 0.17970(15) 0.0220(7) Uani 1 1 d . . . . .
C66 C 0.42741(10) 0.6150(2) 0.12666(16) 0.0286(8) Uani 1 1 d . . . . .
H66 H 0.4219 0.6471 0.0869 0.034 Uiso 1 1 calc R . . . .
C67 C 0.45183(10) 0.5403(2) 0.12409(16) 0.0274(8) Uani 1 1 d . . . . .
C68 C 0.45682(12) 0.5091(3) 0.05546(17) 0.0408(10) Uani 1 1 d . . . . .
H68A H 0.4851 0.5058 0.0514 0.061 Uiso 1 1 calc GR . . . .
H68B H 0.4437 0.5492 0.0224 0.061 Uiso 1 1 calc GR . . . .
H68C H 0.4448 0.4522 0.0482 0.061 Uiso 1 1 calc GR . . . .
C69 C 0.49338(11) 0.4259(2) 0.17089(17) 0.0335(9) Uani 1 1 d . . . . .
H69A H 0.5046 0.4281 0.1288 0.040 Uiso 1 1 calc R . . . .
H69B H 0.4772 0.3733 0.1711 0.040 Uiso 1 1 calc R . . . .
C70 C 0.52637(10) 0.4247(2) 0.22838(16) 0.0248(8) Uani 1 1 d . . . . .
H70A H 0.5414 0.3705 0.2276 0.030 Uiso 1 1 calc R . . . .
H70B H 0.5448 0.4726 0.2237 0.030 Uiso 1 1 calc R . . . .
C71 C 0.49111(12) 0.3524(2) 0.3075(2) 0.0365(9) Uani 1 1 d . . . . .
H71A H 0.4837 0.3557 0.3521 0.055 Uiso 1 1 calc GR . . . .
H71B H 0.5091 0.3037 0.3050 0.055 Uiso 1 1 calc GR . . . .
H71C H 0.4672 0.3445 0.2754 0.055 Uiso 1 1 calc GR . . . .
C72 C 0.54557(11) 0.4470(2) 0.34428(17) 0.0303(8) Uani 1 1 d . . . . .
H72A H 0.5581 0.5019 0.3363 0.045 Uiso 1 1 calc GR . . . .
H72B H 0.5648 0.4006 0.3430 0.045 Uiso 1 1 calc GR . . . .
H72C H 0.5365 0.4482 0.3877 0.045 Uiso 1 1 calc GR . . . .
C73 C 0.30099(9) 0.6267(2) 0.31509(15) 0.0195(7) Uani 1 1 d . . . . .
C74 C 0.27243(10) 0.6718(2) 0.27016(16) 0.0231(7) Uani 1 1 d . . . . .
C75 C 0.23247(10) 0.6496(2) 0.26609(18) 0.0322(9) Uani 1 1 d . . . . .
H75 H 0.2136 0.6771 0.2342 0.039 Uiso 1 1 calc R . . . .
C76 C 0.21957(10) 0.5884(2) 0.30739(19) 0.0342(9) Uani 1 1 d . . . . .
H76 H 0.1925 0.5716 0.3021 0.041 Uiso 1 1 calc R . . . .
C77 C 0.24641(10) 0.5523(2) 0.35602(18) 0.0309(8) Uani 1 1 d . . . . .
H77 H 0.2372 0.5135 0.3863 0.037 Uiso 1 1 calc R . . . .
C78 C 0.28703(9) 0.5712(2) 0.36232(16) 0.0213(7) Uani 1 1 d . . . . .
C79 C 0.28424(10) 0.7424(2) 0.22816(16) 0.0234(8) Uani 1 1 d . . . . .
C80 C 0.30858(12) 0.8085(2) 0.25572(18) 0.0336(9) Uani 1 1 d . . . . .
H80 H 0.3189 0.8066 0.3013 0.040 Uiso 1 1 calc R . . . .
C81 C 0.31801(13) 0.8773(2) 0.2176(2) 0.0447(11) Uani 1 1 d . . . . .
H81 H 0.3340 0.9226 0.2377 0.054 Uiso 1 1 calc R . . . .
C82 C 0.30447(13) 0.8803(3) 0.1512(2) 0.0458(11) Uani 1 1 d . . . . .
H82 H 0.3113 0.9271 0.1252 0.055 Uiso 1 1 calc R . . . .
C83 C 0.28088(12) 0.8151(3) 0.12259(19) 0.0397(10) Uani 1 1 d . . . . .
H83 H 0.2717 0.8165 0.0765 0.048 Uiso 1 1 calc R . . . .
C84 C 0.27041(11) 0.7472(2) 0.16063(17) 0.0307(8) Uani 1 1 d . . . . .
H84 H 0.2536 0.7032 0.1404 0.037 Uiso 1 1 calc R . . . .
C85 C 0.31379(10) 0.5359(2) 0.41985(15) 0.0221(7) Uani 1 1 d . . . . .
C86 C 0.34454(10) 0.5848(2) 0.45311(16) 0.0253(8) Uani 1 1 d . . . . .
H86 H 0.3500 0.6399 0.4367 0.030 Uiso 1 1 calc R . . . .
C87 C 0.36729(11) 0.5537(2) 0.51016(16) 0.0295(8) Uani 1 1 d . . . . .
H87 H 0.3879 0.5882 0.5326 0.035 Uiso 1 1 calc R . . . .
C88 C 0.36026(11) 0.4734(2) 0.53441(17) 0.0325(9) Uani 1 1 d . . . . .
H88 H 0.3758 0.4526 0.5734 0.039 Uiso 1 1 calc R . . . .
C89 C 0.33039(10) 0.4240(2) 0.50140(17) 0.0295(8) Uani 1 1 d . . . . .
H89 H 0.3255 0.3684 0.5175 0.035 Uiso 1 1 calc R . . . .
C90 C 0.30732(10) 0.4545(2) 0.44491(16) 0.0256(8) Uani 1 1 d . . . . .
H90 H 0.2868 0.4195 0.4229 0.031 Uiso 1 1 calc R . . . .
C91 C 0.53657(9) 0.67369(19) 0.33035(15) 0.0182(7) Uani 1 1 d . . . . .
C92 C 0.53356(9) 0.71305(19) 0.39255(15) 0.0191(7) Uani 1 1 d . . . . .
C93 C 0.56778(10) 0.74860(19) 0.42858(16) 0.0212(7) Uani 1 1 d . . . . .
H93 H 0.5660 0.7743 0.4702 0.025 Uiso 1 1 calc R . . . .
C94 C 0.60402(10) 0.7475(2) 0.40556(16) 0.0232(8) Uani 1 1 d . . . . .
H94 H 0.6268 0.7713 0.4314 0.028 Uiso 1 1 calc R . . . .
C95 C 0.60682(9) 0.7116(2) 0.34463(16) 0.0220(7) Uani 1 1 d . . . . .
H95 H 0.6317 0.7118 0.3285 0.026 Uiso 1 1 calc R . . . .
C96 C 0.57392(9) 0.67491(19) 0.30630(15) 0.0183(7) Uani 1 1 d . . . . .
C97 C 0.49520(10) 0.72013(19) 0.41961(15) 0.0201(7) Uani 1 1 d . . . . .
C98 C 0.45894(10) 0.7299(2) 0.37886(16) 0.0217(7) Uani 1 1 d . . . . .
H98 H 0.4584 0.7294 0.3323 0.026 Uiso 1 1 calc R . . . .
C99 C 0.42379(10) 0.7403(2) 0.40506(16) 0.0256(8) Uani 1 1 d . . . . .
H99 H 0.3995 0.7460 0.3763 0.031 Uiso 1 1 calc R . . . .
C100 C 0.42384(11) 0.7425(2) 0.47282(17) 0.0291(8) Uani 1 1 d . . . . .
H100 H 0.3998 0.7510 0.4907 0.035 Uiso 1 1 calc R . . . .
C101 C 0.45947(11) 0.7320(2) 0.51422(17) 0.0282(8) Uani 1 1 d . . . . .
H101 H 0.4598 0.7323 0.5608 0.034 Uiso 1 1 calc R . . . .
C102 C 0.49462(10) 0.7210(2) 0.48787(16) 0.0232(7) Uani 1 1 d . . . . .
H102 H 0.5188 0.7139 0.5168 0.028 Uiso 1 1 calc R . . . .
C103 C 0.57904(9) 0.6363(2) 0.24118(16) 0.0208(7) Uani 1 1 d . . . . .
C104 C 0.55078(10) 0.6475(2) 0.18505(16) 0.0226(7) Uani 1 1 d . . . . .
H104 H 0.5272 0.6788 0.1885 0.027 Uiso 1 1 calc R . . . .
C105 C 0.55686(10) 0.6135(2) 0.12458(17) 0.0290(8) Uani 1 1 d . . . . .
H105 H 0.5376 0.6223 0.0869 0.035 Uiso 1 1 calc R . . . .
C106 C 0.59065(11) 0.5668(2) 0.11860(17) 0.0323(9) Uani 1 1 d . . . . .
H106 H 0.5946 0.5436 0.0771 0.039 Uiso 1 1 calc R . . . .
C107 C 0.61872(11) 0.5543(2) 0.17381(17) 0.0320(9) Uani 1 1 d . . . . .
H107 H 0.6420 0.5221 0.1702 0.038 Uiso 1 1 calc R . . . .
C108 C 0.61289(10) 0.5886(2) 0.23408(16) 0.0248(8) Uani 1 1 d . . . . .
H108 H 0.6323 0.5795 0.2715 0.030 Uiso 1 1 calc R . . . .
C123 C 0.3224(5) 1.0829(11) 0.4712(7) 0.083(2) Uani 0.3333 1 d D . P A 2
H12A H 0.3268 1.1045 0.4278 0.125 Uiso 0.3333 1 calc GR . P A 2
H12B H 0.3398 1.1134 0.5059 0.125 Uiso 0.3333 1 calc GR . P A 2
H12C H 0.2947 1.0925 0.4772 0.125 Uiso 0.3333 1 calc GR . P A 2
C124 C 0.3320(5) 0.9826(11) 0.4759(9) 0.083(2) Uani 0.3333 1 d D . P A 2
H12D H 0.3526 0.9682 0.4480 0.100 Uiso 0.3333 1 calc R . P A 2
H12E H 0.3419 0.9665 0.5221 0.100 Uiso 0.3333 1 calc R . P A 2
C125 C 0.2952(6) 0.9359(11) 0.4527(9) 0.083(2) Uani 0.3333 1 d D . P A 2
H12F H 0.2871 0.9508 0.4057 0.100 Uiso 0.3333 1 calc R . P A 2
H12G H 0.2743 0.9575 0.4776 0.100 Uiso 0.3333 1 calc R . P A 2
C126 C 0.2959(6) 0.8356(12) 0.4585(10) 0.083(2) Uani 0.3333 1 d D . P A 2
H12H H 0.3179 0.8156 0.4352 0.100 Uiso 0.3333 1 calc R . P A 2
H12I H 0.3038 0.8223 0.5059 0.100 Uiso 0.3333 1 calc R . P A 2
C127 C 0.2616(5) 0.7807(15) 0.4357(9) 0.083(2) Uani 0.3333 1 d D . P A 2
H12J H 0.2550 0.7866 0.3872 0.100 Uiso 0.3333 1 calc R . P A 2
H12K H 0.2691 0.7201 0.4452 0.100 Uiso 0.3333 1 calc R . P A 2
C128 C 0.2271(5) 0.8007(14) 0.4660(8) 0.083(2) Uani 0.3333 1 d D . P A 2
H12L H 0.2055 0.7617 0.4492 0.125 Uiso 0.3333 1 calc GR . P A 2
H12M H 0.2190 0.8600 0.4555 0.125 Uiso 0.3333 1 calc GR . P A 2
H12N H 0.2334 0.7942 0.5140 0.125 Uiso 0.3333 1 calc GR . P A 2
C109 C 0.17878(11) 0.4865(2) 1.07007(18) 0.0326(9) Uani 1 1 d . . . . .
C110 C 0.20450(11) 0.4407(3) 1.11539(18) 0.0363(9) Uani 1 1 d . . . . .
H110 H 0.2152 0.4671 1.1559 0.044 Uiso 1 1 calc R . . . .
C111 C 0.21507(11) 0.3574(3) 1.10313(19) 0.0383(10) Uani 1 1 d . . . . .
H111 H 0.2328 0.3272 1.1350 0.046 Uiso 1 1 calc R . . . .
C112 C 0.19991(11) 0.3181(2) 1.04469(18) 0.0334(9) Uani 1 1 d . . . . .
H112 H 0.2074 0.2610 1.0358 0.040 Uiso 1 1 calc R . . . .
C113 C 0.17401(11) 0.3620(2) 0.99960(18) 0.0366(9) Uani 1 1 d . . . . .
H113 H 0.1632 0.3350 0.9594 0.044 Uiso 1 1 calc R . . . .
C114 C 0.16351(11) 0.4454(2) 1.01212(18) 0.0349(9) Uani 1 1 d . . . . .
H114 H 0.1454 0.4750 0.9803 0.042 Uiso 1 1 calc R . . . .
C115 C 0.16794(14) 0.5776(3) 1.0831(2) 0.0523(12) Uani 1 1 d . . . . .
H11A H 0.1460 0.5958 1.0497 0.078 Uiso 1 1 calc GR . . . .
H11B H 0.1909 0.6148 1.0808 0.078 Uiso 1 1 calc GR . . . .
H11C H 0.1598 0.5818 1.1271 0.078 Uiso 1 1 calc GR . . . .
C116 C 0.26655(16) 0.8375(4) 0.4511(2) 0.071(2) Uani 0.6667 1 d . U P B 1
C117 C 0.30582(17) 0.8349(3) 0.4396(3) 0.086(3) Uani 0.6667 1 d G U P B 1
H117 H 0.3173 0.7822 0.4287 0.103 Uiso 0.6667 1 calc R . P B 1
C118 C 0.32835(14) 0.9096(4) 0.4440(3) 0.078(2) Uani 0.6667 1 d G U P B 1
H118 H 0.3552 0.9078 0.4361 0.094 Uiso 0.6667 1 calc R . P B 1
C119 C 0.31160(19) 0.9867(3) 0.4600(3) 0.092(3) Uani 0.6667 1 d G U P B 1
H119 H 0.3270 1.0378 0.4630 0.111 Uiso 0.6667 1 calc R . P B 1
C120 C 0.2723(2) 0.9893(4) 0.4715(2) 0.090(3) Uani 0.6667 1 d G U P B 1
H120 H 0.2609 1.0420 0.4824 0.108 Uiso 0.6667 1 calc R . P B 1
C121 C 0.24980(13) 0.9146(5) 0.4670(2) 0.066(2) Uani 0.6667 1 d G U P B 1
H121 H 0.2230 0.9164 0.4749 0.079 Uiso 0.6667 1 calc R . P B 1
C122 C 0.2378(3) 0.7522(5) 0.4435(4) 0.071(2) Uani 0.6667 1 d . . P B 1
H12O H 0.2197 0.7555 0.4018 0.106 Uiso 0.6667 1 calc GR . P B 1
H12P H 0.2224 0.7498 0.4805 0.106 Uiso 0.6667 1 calc GR . P B 1
H12Q H 0.2542 0.7005 0.4435 0.106 Uiso 0.6667 1 calc GR . P B 1


_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 O1 2.097(2) . ?
Fe1 O2 2.100(2) . ?
Fe1 O3 1.894(2) . ?
Fe1 N1 2.109(3) . ?
Fe1 N2 2.248(3) . ?
Fe2 O1 2.176(2) . ?
Fe2 O2 2.049(2) . ?
Fe2 O4 1.942(2) . ?
Fe2 N3 2.126(3) . ?
Fe2 N4 2.228(3) . ?
O1 C2 1.311(4) . ?
O2 C11 1.325(4) . ?
O3 C19 1.313(4) . ?
O4 C37 1.329(4) . ?
N1 C4 1.300(4) . ?
N1 C6 1.469(4) . ?
N2 C7 1.479(4) . ?
N2 C8 1.468(5) . ?
N2 C9 1.475(5) . ?
N3 C13 1.297(4) . ?
N3 C15 1.475(4) . ?
N4 C16 1.481(4) . ?
N4 C17 1.471(4) . ?
N4 C18 1.477(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.500(5) . ?
C2 C3 1.370(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.427(5) . ?
C4 C5 1.522(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.506(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C11 1.501(4) . ?
C11 C12 1.352(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.434(4) . ?
C13 C14 1.517(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.514(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.425(4) . ?
C19 C24 1.426(4) . ?
C20 C21 1.394(4) . ?
C20 C25 1.488(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(4) . ?
C24 C31 1.491(4) . ?
C25 C26 1.400(5) . ?
C25 C30 1.402(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(4) . ?
C31 C36 1.406(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.429(4) . ?
C37 C42 1.430(4) . ?
C38 C39 1.393(4) . ?
C38 C43 1.489(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(4) . ?
C42 C49 1.497(4) . ?
C43 C44 1.396(4) . ?
C43 C48 1.404(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(5) . ?
C49 C54 1.388(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.396(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.397(5) . ?
C54 H54 0.9500 . ?
Fe3 O5 2.059(2) . ?
Fe3 O6 2.148(2) . ?
Fe3 O7 1.951(2) . ?
Fe3 N5 2.150(3) . ?
Fe3 N6 2.244(3) . ?
Fe4 O5 2.088(2) . ?
Fe4 O6 2.098(2) . ?
Fe4 O8 1.910(2) . ?
Fe4 N7 2.106(3) . ?
Fe4 N8 2.279(3) . ?
O5 C56 1.323(4) . ?
O6 C65 1.312(4) . ?
O7 C73 1.329(4) . ?
O8 C91 1.310(4) . ?
N5 C58 1.297(4) . ?
N5 C60 1.469(4) . ?
N6 C61 1.479(4) . ?
N6 C62 1.474(4) . ?
N6 C63 1.474(4) . ?
N7 C67 1.298(4) . ?
N7 C69 1.465(4) . ?
N8 C70 1.481(4) . ?
N8 C71 1.478(4) . ?
N8 C72 1.479(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.496(4) . ?
C56 C57 1.352(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.435(4) . ?
C58 C59 1.506(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.507(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C65 1.501(5) . ?
C65 C66 1.366(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.436(5) . ?
C67 C68 1.517(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.508(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.426(4) . ?
C73 C78 1.426(4) . ?
C74 C75 1.395(5) . ?
C74 C79 1.486(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.385(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.373(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.402(5) . ?
C78 C85 1.489(4) . ?
C79 C80 1.391(5) . ?
C79 C84 1.397(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.389(5) . ?
C81 H81 0.9500 . ?
C81 C82 1.372(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.375(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.390(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.394(5) . ?
C85 C90 1.397(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.394(5) . ?
C87 H87 0.9500 . ?
C87 C88 1.380(5) . ?
C88 H88 0.9500 . ?
C88 C89 1.376(5) . ?
C89 H89 0.9500 . ?
C89 C90 1.387(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.428(4) . ?
C91 C96 1.426(4) . ?
C92 C93 1.403(4) . ?
C92 C97 1.492(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.380(5) . ?
C94 H94 0.9500 . ?
C94 C95 1.381(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.396(4) . ?
C96 C103 1.493(4) . ?
C97 C98 1.398(4) . ?
C97 C102 1.398(4) . ?
C98 H98 0.9500 . ?
C98 C99 1.387(5) . ?
C99 H99 0.9500 . ?
C99 C100 1.385(5) . ?
C100 H100 0.9500 . ?
C100 C101 1.388(5) . ?
C101 H101 0.9500 . ?
C101 C102 1.390(5) . ?
C102 H102 0.9500 . ?
C103 C104 1.401(4) . ?
C103 C108 1.396(5) . ?
C104 H104 0.9500 . ?
C104 C105 1.387(5) . ?
C105 H105 0.9500 . ?
C105 C106 1.381(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.387(5) . ?
C107 H107 0.9500 . ?
C107 C108 1.382(5) . ?
C108 H108 0.9500 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C123 C124 1.599(16) . ?
C124 H12D 0.9900 . ?
C124 H12E 0.9900 . ?
C124 C125 1.468(16) . ?
C125 H12F 0.9900 . ?
C125 H12G 0.9900 . ?
C125 C126 1.568(17) . ?
C126 H12H 0.9900 . ?
C126 H12I 0.9900 . ?
C126 C127 1.471(16) . ?
C127 H12J 0.9900 . ?
C127 H12K 0.9900 . ?
C127 C128 1.438(17) . ?
C128 H12L 0.9800 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C109 C110 1.382(5) . ?
C109 C114 1.383(5) . ?
C109 C115 1.501(5) . ?
C110 H110 0.9500 . ?
C110 C111 1.380(5) . ?
C111 H111 0.9500 . ?
C111 C112 1.378(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.367(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.382(5) . ?
C114 H114 0.9500 . ?
C115 H11A 0.9800 . ?
C115 H11B 0.9800 . ?
C115 H11C 0.9800 . ?
C116 C117 1.3900 . ?
C116 C121 1.3900 . ?
C116 C122 1.646(10) . ?
C117 H117 0.9500 . ?
C117 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C120 1.3900 . ?
C120 H120 0.9500 . ?
C120 C121 1.3900 . ?
C121 H121 0.9500 . ?
C122 H12O 0.9800 . ?
C122 H12P 0.9800 . ?
C122 H12Q 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
O1 Fe1 O2 72.70(8) . . ?
O1 Fe1 N1 84.80(9) . . ?
O1 Fe1 N2 151.52(10) . . ?
O2 Fe1 N1 126.17(10) . . ?
O2 Fe1 N2 97.41(9) . . ?
O3 Fe1 O1 107.92(9) . . ?
O3 Fe1 O2 122.26(9) . . ?
O3 Fe1 N1 110.99(11) . . ?
O3 Fe1 N2 99.96(10) . . ?
N1 Fe1 N2 79.84(10) . . ?
O1 Fe2 N4 95.86(9) . . ?
O2 Fe2 O1 72.08(8) . . ?
O2 Fe2 N3 85.06(9) . . ?
O2 Fe2 N4 126.18(9) . . ?
O4 Fe2 O1 105.43(8) . . ?
O4 Fe2 O2 129.95(8) . . ?
O4 Fe2 N3 109.82(10) . . ?
O4 Fe2 N4 103.87(9) . . ?
N3 Fe2 O1 144.75(9) . . ?
N3 Fe2 N4 76.08(10) . . ?
Fe1 O1 Fe2 102.77(9) . . ?
C2 O1 Fe1 119.81(19) . . ?
C2 O1 Fe2 131.66(19) . . ?
Fe2 O2 Fe1 107.18(9) . . ?
C11 O2 Fe1 132.19(18) . . ?
C11 O2 Fe2 120.51(18) . . ?
C19 O3 Fe1 166.0(2) . . ?
C37 O4 Fe2 128.48(19) . . ?
C4 N1 Fe1 125.3(2) . . ?
C4 N1 C6 120.3(3) . . ?
C6 N1 Fe1 114.2(2) . . ?
C7 N2 Fe1 103.19(19) . . ?
C8 N2 Fe1 112.9(2) . . ?
C8 N2 C7 110.4(3) . . ?
C8 N2 C9 109.2(3) . . ?
C9 N2 Fe1 113.6(2) . . ?
C9 N2 C7 107.2(3) . . ?
C13 N3 Fe2 126.2(2) . . ?
C13 N3 C15 118.8(3) . . ?
C15 N3 Fe2 114.9(2) . . ?
C16 N4 Fe2 101.12(18) . . ?
C17 N4 Fe2 112.8(2) . . ?
C17 N4 C16 109.5(3) . . ?
C17 N4 C18 108.9(3) . . ?
C18 N4 Fe2 113.36(19) . . ?
C18 N4 C16 110.9(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 114.5(3) . . ?
O1 C2 C3 124.1(3) . . ?
C3 C2 C1 121.4(3) . . ?
C2 C3 H3 116.5 . . ?
C2 C3 C4 127.0(3) . . ?
C4 C3 H3 116.5 . . ?
N1 C4 C3 121.8(3) . . ?
N1 C4 C5 122.2(3) . . ?
C3 C4 C5 116.0(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.9 . . ?
N1 C6 H6B 109.9 . . ?
N1 C6 C7 108.7(3) . . ?
H6A C6 H6B 108.3 . . ?
C7 C6 H6A 109.9 . . ?
C7 C6 H6B 109.9 . . ?
N2 C7 C6 111.9(3) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
O2 C11 C10 114.6(3) . . ?
O2 C11 C12 124.4(3) . . ?
C12 C11 C10 120.9(3) . . ?
C11 C12 H12 116.7 . . ?
C11 C12 C13 126.5(3) . . ?
C13 C12 H12 116.7 . . ?
N3 C13 C12 121.5(3) . . ?
N3 C13 C14 122.0(3) . . ?
C12 C13 C14 116.6(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.9 . . ?
N3 C15 H15B 109.9 . . ?
N3 C15 C16 108.9(3) . . ?
H15A C15 H15B 108.3 . . ?
C16 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
N4 C16 C15 111.2(3) . . ?
N4 C16 H16A 109.4 . . ?
N4 C16 H16B 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 C20 119.6(3) . . ?
O3 C19 C24 121.9(3) . . ?
C20 C19 C24 118.5(3) . . ?
C19 C20 C25 121.2(3) . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 C25 118.7(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 118.6 . . ?
C22 C23 C24 122.7(3) . . ?
C24 C23 H23 118.6 . . ?
C19 C24 C31 122.6(3) . . ?
C23 C24 C19 118.6(3) . . ?
C23 C24 C31 118.8(3) . . ?
C26 C25 C20 122.0(3) . . ?
C26 C25 C30 117.5(3) . . ?
C30 C25 C20 120.4(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.3(3) . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C24 120.6(3) . . ?
C32 C31 C36 117.1(3) . . ?
C36 C31 C24 122.2(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 H35 119.6 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.3(3) . . ?
C35 C36 H36 119.4 . . ?
O4 C37 C38 122.8(3) . . ?
O4 C37 C42 119.9(3) . . ?
C38 C37 C42 117.4(3) . . ?
C37 C38 C43 123.0(3) . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 C43 117.5(3) . . ?
C38 C39 H39 118.8 . . ?
C40 C39 C38 122.4(3) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.7(3) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 119.2 . . ?
C40 C41 C42 121.7(3) . . ?
C42 C41 H41 119.2 . . ?
C37 C42 C49 121.9(3) . . ?
C41 C42 C37 120.1(3) . . ?
C41 C42 C49 118.0(3) . . ?
C44 C43 C38 121.9(3) . . ?
C44 C43 C48 117.9(3) . . ?
C48 C43 C38 120.0(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(3) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.5(3) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.3(3) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.1(3) . . ?
C47 C48 H48 119.4 . . ?
C50 C49 C42 120.6(3) . . ?
C54 C49 C42 121.1(3) . . ?
C54 C49 C50 118.2(3) . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(3) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(4) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.4(3) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(4) . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 120.8(4) . . ?
C49 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
O5 Fe3 O6 72.47(8) . . ?
O5 Fe3 N5 83.81(9) . . ?
O5 Fe3 N6 131.19(9) . . ?
O6 Fe3 N5 141.12(9) . . ?
O6 Fe3 N6 96.60(9) . . ?
O7 Fe3 O5 124.18(9) . . ?
O7 Fe3 O6 102.76(9) . . ?
O7 Fe3 N5 116.08(10) . . ?
O7 Fe3 N6 104.58(9) . . ?
N5 Fe3 N6 76.14(10) . . ?
O5 Fe4 O6 72.93(8) . . ?
O5 Fe4 N7 123.61(9) . . ?
O5 Fe4 N8 99.32(9) . . ?
O6 Fe4 N7 85.72(9) . . ?
O6 Fe4 N8 155.73(9) . . ?
O8 Fe4 O5 123.47(9) . . ?
O8 Fe4 O6 104.14(9) . . ?
O8 Fe4 N7 112.07(10) . . ?
O8 Fe4 N8 99.28(9) . . ?
N7 Fe4 N8 79.62(10) . . ?
Fe3 O5 Fe4 107.25(9) . . ?
C56 O5 Fe3 120.46(18) . . ?
C56 O5 Fe4 132.20(19) . . ?
Fe4 O6 Fe3 103.67(9) . . ?
C65 O6 Fe3 128.40(19) . . ?
C65 O6 Fe4 120.75(19) . . ?
C73 O7 Fe3 122.62(19) . . ?
C91 O8 Fe4 153.9(2) . . ?
C58 N5 Fe3 126.7(2) . . ?
C58 N5 C60 117.7(3) . . ?
C60 N5 Fe3 115.5(2) . . ?
C61 N6 Fe3 102.15(18) . . ?
C62 N6 Fe3 110.59(19) . . ?
C62 N6 C61 110.5(3) . . ?
C63 N6 Fe3 116.1(2) . . ?
C63 N6 C61 108.2(3) . . ?
C63 N6 C62 109.0(3) . . ?
C67 N7 Fe4 125.3(2) . . ?
C67 N7 C69 119.7(3) . . ?
C69 N7 Fe4 114.6(2) . . ?
C70 N8 Fe4 102.05(18) . . ?
C71 N8 Fe4 112.9(2) . . ?
C71 N8 C70 110.0(3) . . ?
C71 N8 C72 109.0(3) . . ?
C72 N8 Fe4 114.65(19) . . ?
C72 N8 C70 107.9(3) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
O5 C56 C55 114.9(3) . . ?
O5 C56 C57 124.5(3) . . ?
C57 C56 C55 120.7(3) . . ?
C56 C57 H57 117.0 . . ?
C56 C57 C58 126.1(3) . . ?
C58 C57 H57 117.0 . . ?
N5 C58 C57 121.0(3) . . ?
N5 C58 C59 122.3(3) . . ?
C57 C58 C59 116.6(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N5 C60 H60A 109.9 . . ?
N5 C60 H60B 109.9 . . ?
N5 C60 C61 109.1(3) . . ?
H60A C60 H60B 108.3 . . ?
C61 C60 H60A 109.9 . . ?
C61 C60 H60B 109.9 . . ?
N6 C61 C60 111.6(3) . . ?
N6 C61 H61A 109.3 . . ?
N6 C61 H61B 109.3 . . ?
C60 C61 H61A 109.3 . . ?
C60 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N6 C63 H63A 109.5 . . ?
N6 C63 H63B 109.5 . . ?
N6 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C65 C64 H64B 109.5 . . ?
C65 C64 H64C 109.5 . . ?
O6 C65 C64 114.8(3) . . ?
O6 C65 C66 123.9(3) . . ?
C66 C65 C64 121.3(3) . . ?
C65 C66 H66 116.3 . . ?
C65 C66 C67 127.5(3) . . ?
C67 C66 H66 116.3 . . ?
N7 C67 C66 122.5(3) . . ?
N7 C67 C68 121.8(3) . . ?
C66 C67 C68 115.7(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N7 C69 H69A 110.0 . . ?
N7 C69 H69B 110.0 . . ?
N7 C69 C70 108.6(3) . . ?
H69A C69 H69B 108.4 . . ?
C70 C69 H69A 110.0 . . ?
C70 C69 H69B 110.0 . . ?
N8 C70 C69 112.1(3) . . ?
N8 C70 H70A 109.2 . . ?
N8 C70 H70B 109.2 . . ?
C69 C70 H70A 109.2 . . ?
C69 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
N8 C71 H71A 109.5 . . ?
N8 C71 H71B 109.5 . . ?
N8 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N8 C72 H72A 109.5 . . ?
N8 C72 H72B 109.5 . . ?
N8 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O7 C73 C74 120.1(3) . . ?
O7 C73 C78 121.7(3) . . ?
C78 C73 C74 118.3(3) . . ?
C73 C74 C79 121.5(3) . . ?
C75 C74 C73 119.2(3) . . ?
C75 C74 C79 119.3(3) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 C74 121.6(3) . . ?
C76 C75 H75 119.2 . . ?
C75 C76 H76 120.4 . . ?
C77 C76 C75 119.2(3) . . ?
C77 C76 H76 120.4 . . ?
C76 C77 H77 119.1 . . ?
C76 C77 C78 121.9(3) . . ?
C78 C77 H77 119.1 . . ?
C73 C78 C85 122.3(3) . . ?
C77 C78 C73 118.9(3) . . ?
C77 C78 C85 118.8(3) . . ?
C80 C79 C74 120.6(3) . . ?
C80 C79 C84 117.4(3) . . ?
C84 C79 C74 121.9(3) . . ?
C79 C80 H80 119.5 . . ?
C81 C80 C79 121.1(3) . . ?
C81 C80 H80 119.5 . . ?
C80 C81 H81 119.7 . . ?
C82 C81 C80 120.6(4) . . ?
C82 C81 H81 119.7 . . ?
C81 C82 H82 120.3 . . ?
C81 C82 C83 119.4(4) . . ?
C83 C82 H82 120.3 . . ?
C82 C83 H83 119.8 . . ?
C82 C83 C84 120.4(4) . . ?
C84 C83 H83 119.8 . . ?
C79 C84 H84 119.5 . . ?
C83 C84 C79 121.0(4) . . ?
C83 C84 H84 119.5 . . ?
C86 C85 C78 121.1(3) . . ?
C86 C85 C90 117.7(3) . . ?
C90 C85 C78 121.0(3) . . ?
C85 C86 H86 119.7 . . ?
C87 C86 C85 120.6(3) . . ?
C87 C86 H86 119.7 . . ?
C86 C87 H87 119.6 . . ?
C88 C87 C86 120.8(3) . . ?
C88 C87 H87 119.6 . . ?
C87 C88 H88 120.5 . . ?
C89 C88 C87 119.1(3) . . ?
C89 C88 H88 120.5 . . ?
C88 C89 H89 119.7 . . ?
C88 C89 C90 120.6(3) . . ?
C90 C89 H89 119.7 . . ?
C85 C90 H90 119.4 . . ?
C89 C90 C85 121.1(3) . . ?
C89 C90 H90 119.4 . . ?
O8 C91 C92 121.1(3) . . ?
O8 C91 C96 120.3(3) . . ?
C96 C91 C92 118.6(3) . . ?
C91 C92 C97 122.5(3) . . ?
C93 C92 C91 118.7(3) . . ?
C93 C92 C97 118.8(3) . . ?
C92 C93 H93 118.9 . . ?
C94 C93 C92 122.2(3) . . ?
C94 C93 H93 118.9 . . ?
C93 C94 H94 120.3 . . ?
C93 C94 C95 119.3(3) . . ?
C95 C94 H94 120.3 . . ?
C94 C95 H95 119.3 . . ?
C94 C95 C96 121.4(3) . . ?
C96 C95 H95 119.3 . . ?
C91 C96 C103 121.5(3) . . ?
C95 C96 C91 119.7(3) . . ?
C95 C96 C103 118.8(3) . . ?
C98 C97 C92 122.2(3) . . ?
C98 C97 C102 117.3(3) . . ?
C102 C97 C92 120.4(3) . . ?
C97 C98 H98 119.3 . . ?
C99 C98 C97 121.4(3) . . ?
C99 C98 H98 119.3 . . ?
C98 C99 H99 119.7 . . ?
C100 C99 C98 120.5(3) . . ?
C100 C99 H99 119.7 . . ?
C99 C100 H100 120.5 . . ?
C99 C100 C101 119.1(3) . . ?
C101 C100 H100 120.5 . . ?
C100 C101 H101 119.8 . . ?
C100 C101 C102 120.3(3) . . ?
C102 C101 H101 119.8 . . ?
C97 C102 H102 119.3 . . ?
C101 C102 C97 121.4(3) . . ?
C101 C102 H102 119.3 . . ?
C104 C103 C96 121.8(3) . . ?
C108 C103 C96 120.6(3) . . ?
C108 C103 C104 117.6(3) . . ?
C103 C104 H104 119.6 . . ?
C105 C104 C103 120.7(3) . . ?
C105 C104 H104 119.6 . . ?
C104 C105 H105 119.7 . . ?
C106 C105 C104 120.7(3) . . ?
C106 C105 H105 119.7 . . ?
C105 C106 H106 120.3 . . ?
C105 C106 C107 119.3(3) . . ?
C107 C106 H106 120.3 . . ?
C106 C107 H107 119.9 . . ?
C108 C107 C106 120.2(3) . . ?
C108 C107 H107 119.9 . . ?
C103 C108 H108 119.3 . . ?
C107 C108 C103 121.5(3) . . ?
C107 C108 H108 119.3 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C124 C123 H12A 109.5 . . ?
C124 C123 H12B 109.5 . . ?
C124 C123 H12C 109.5 . . ?
C123 C124 H12D 110.1 . . ?
C123 C124 H12E 110.1 . . ?
H12D C124 H12E 108.4 . . ?
C125 C124 C123 108.0(15) . . ?
C125 C124 H12D 110.1 . . ?
C125 C124 H12E 110.1 . . ?
C124 C125 H12F 107.8 . . ?
C124 C125 H12G 107.8 . . ?
C124 C125 C126 117.8(16) . . ?
H12F C125 H12G 107.2 . . ?
C126 C125 H12F 107.8 . . ?
C126 C125 H12G 107.8 . . ?
C125 C126 H12H 106.4 . . ?
C125 C126 H12I 106.4 . . ?
H12H C126 H12I 106.5 . . ?
C127 C126 C125 123.6(18) . . ?
C127 C126 H12H 106.4 . . ?
C127 C126 H12I 106.4 . . ?
C126 C127 H12J 108.9 . . ?
C126 C127 H12K 108.9 . . ?
H12J C127 H12K 107.7 . . ?
C128 C127 C126 113.4(18) . . ?
C128 C127 H12J 108.9 . . ?
C128 C127 H12K 108.9 . . ?
C127 C128 H12L 109.5 . . ?
C127 C128 H12M 109.5 . . ?
C127 C128 H12N 109.5 . . ?
H12L C128 H12M 109.5 . . ?
H12L C128 H12N 109.5 . . ?
H12M C128 H12N 109.5 . . ?
C110 C109 C114 117.5(3) . . ?
C110 C109 C115 121.3(4) . . ?
C114 C109 C115 121.2(4) . . ?
C109 C110 H110 119.3 . . ?
C111 C110 C109 121.5(3) . . ?
C111 C110 H110 119.3 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 120.1(4) . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.3 . . ?
C113 C112 C111 119.3(4) . . ?
C113 C112 H112 120.3 . . ?
C112 C113 H113 119.8 . . ?
C112 C113 C114 120.4(3) . . ?
C114 C113 H113 119.8 . . ?
C109 C114 H114 119.4 . . ?
C113 C114 C109 121.3(3) . . ?
C113 C114 H114 119.4 . . ?
C109 C115 H11A 109.5 . . ?
C109 C115 H11B 109.5 . . ?
C109 C115 H11C 109.5 . . ?
H11A C115 H11B 109.5 . . ?
H11A C115 H11C 109.5 . . ?
H11B C115 H11C 109.5 . . ?
C117 C116 C121 120.0 . . ?
C117 C116 C122 122.3(5) . . ?
C121 C116 C122 117.6(5) . . ?
C116 C117 H117 120.0 . . ?
C116 C117 C118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C119 C118 H118 120.0 . . ?
C118 C119 H119 120.0 . . ?
C118 C119 C120 120.0 . . ?
C120 C119 H119 120.0 . . ?
C119 C120 H120 120.0 . . ?
C121 C120 C119 120.0 . . ?
C121 C120 H120 120.0 . . ?
C116 C121 H121 120.0 . . ?
C120 C121 C116 120.0 . . ?
C120 C121 H121 120.0 . . ?
C116 C122 H12O 109.5 . . ?
C116 C122 H12P 109.5 . . ?
C116 C122 H12Q 109.5 . . ?
H12O C122 H12P 109.5 . . ?
H12O C122 H12Q 109.5 . . ?
H12P C122 H12Q 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
Fe1 O1 C2 C1 146.0(2) . . . . ?
Fe1 O1 C2 C3 -35.9(4) . . . . ?
Fe1 O2 C11 C10 -45.1(4) . . . . ?
Fe1 O2 C11 C12 135.0(3) . . . . ?
Fe1 O3 C19 C20 -105.0(9) . . . . ?
Fe1 O3 C19 C24 74.6(10) . . . . ?
Fe1 N1 C4 C3 8.1(5) . . . . ?
Fe1 N1 C4 C5 -173.6(3) . . . . ?
Fe1 N1 C6 C7 26.7(4) . . . . ?
Fe1 N2 C7 C6 47.7(3) . . . . ?
Fe2 O1 C2 C1 -65.8(4) . . . . ?
Fe2 O1 C2 C3 112.4(3) . . . . ?
Fe2 O2 C11 C10 139.5(2) . . . . ?
Fe2 O2 C11 C12 -40.3(4) . . . . ?
Fe2 O4 C37 C38 -64.9(4) . . . . ?
Fe2 O4 C37 C42 114.5(3) . . . . ?
Fe2 N3 C13 C12 1.6(5) . . . . ?
Fe2 N3 C13 C14 -179.4(3) . . . . ?
Fe2 N3 C15 C16 -1.5(4) . . . . ?
Fe2 N4 C16 C15 55.7(3) . . . . ?
O1 Fe1 O3 C19 -138.1(9) . . . . ?
O1 C2 C3 C4 -1.6(6) . . . . ?
O2 Fe1 O3 C19 -57.6(9) . . . . ?
O2 C11 C12 C13 4.4(5) . . . . ?
O3 C19 C20 C21 178.4(3) . . . . ?
O3 C19 C20 C25 -1.8(5) . . . . ?
O3 C19 C24 C23 -177.6(3) . . . . ?
O3 C19 C24 C31 5.9(5) . . . . ?
O4 C37 C38 C39 174.5(3) . . . . ?
O4 C37 C38 C43 -8.9(5) . . . . ?
O4 C37 C42 C41 -173.4(3) . . . . ?
O4 C37 C42 C49 7.9(4) . . . . ?
N1 Fe1 O3 C19 130.6(9) . . . . ?
N1 C6 C7 N2 -51.4(4) . . . . ?
N2 Fe1 O3 C19 47.8(9) . . . . ?
N3 C15 C16 N4 -38.0(4) . . . . ?
C1 C2 C3 C4 176.4(3) . . . . ?
C2 C3 C4 N1 17.5(6) . . . . ?
C2 C3 C4 C5 -160.9(4) . . . . ?
C4 N1 C6 C7 -148.5(3) . . . . ?
C6 N1 C4 C3 -177.3(3) . . . . ?
C6 N1 C4 C5 1.0(5) . . . . ?
C8 N2 C7 C6 -73.2(4) . . . . ?
C9 N2 C7 C6 167.9(3) . . . . ?
C10 C11 C12 C13 -175.4(3) . . . . ?
C11 C12 C13 N3 16.8(5) . . . . ?
C11 C12 C13 C14 -162.3(3) . . . . ?
C13 N3 C15 C16 176.7(3) . . . . ?
C15 N3 C13 C12 -176.4(3) . . . . ?
C15 N3 C13 C14 2.7(5) . . . . ?
C17 N4 C16 C15 175.0(3) . . . . ?
C18 N4 C16 C15 -64.8(3) . . . . ?
C19 C20 C21 C22 -0.3(5) . . . . ?
C19 C20 C25 C26 -51.9(4) . . . . ?
C19 C20 C25 C30 131.0(3) . . . . ?
C19 C24 C31 C32 -153.3(3) . . . . ?
C19 C24 C31 C36 30.8(5) . . . . ?
C20 C19 C24 C23 1.9(4) . . . . ?
C20 C19 C24 C31 -174.5(3) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C20 C25 C26 C27 -176.0(3) . . . . ?
C20 C25 C30 C29 177.5(3) . . . . ?
C21 C20 C25 C26 127.9(3) . . . . ?
C21 C20 C25 C30 -49.1(4) . . . . ?
C21 C22 C23 C24 -0.2(5) . . . . ?
C22 C23 C24 C19 -1.3(5) . . . . ?
C22 C23 C24 C31 175.3(3) . . . . ?
C23 C24 C31 C32 30.3(4) . . . . ?
C23 C24 C31 C36 -145.6(3) . . . . ?
C24 C19 C20 C21 -1.2(4) . . . . ?
C24 C19 C20 C25 178.6(3) . . . . ?
C24 C31 C32 C33 -174.1(3) . . . . ?
C24 C31 C36 C35 174.5(3) . . . . ?
C25 C20 C21 C22 179.9(3) . . . . ?
C25 C26 C27 C28 -1.8(6) . . . . ?
C26 C25 C30 C29 0.4(5) . . . . ?
C26 C27 C28 C29 1.1(6) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C28 C29 C30 C25 -1.0(6) . . . . ?
C30 C25 C26 C27 1.1(5) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C32 C31 C36 C35 -1.5(5) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
C33 C34 C35 C36 1.4(5) . . . . ?
C34 C35 C36 C31 -0.2(5) . . . . ?
C36 C31 C32 C33 2.0(5) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
C37 C38 C43 C44 -39.6(4) . . . . ?
C37 C38 C43 C48 146.4(3) . . . . ?
C37 C42 C49 C50 50.5(4) . . . . ?
C37 C42 C49 C54 -132.3(3) . . . . ?
C38 C37 C42 C41 6.0(4) . . . . ?
C38 C37 C42 C49 -172.7(3) . . . . ?
C38 C39 C40 C41 2.8(5) . . . . ?
C38 C43 C44 C45 -172.0(3) . . . . ?
C38 C43 C48 C47 173.2(3) . . . . ?
C39 C38 C43 C44 137.1(3) . . . . ?
C39 C38 C43 C48 -36.9(4) . . . . ?
C39 C40 C41 C42 -1.7(5) . . . . ?
C40 C41 C42 C37 -2.8(5) . . . . ?
C40 C41 C42 C49 176.0(3) . . . . ?
C41 C42 C49 C50 -128.2(3) . . . . ?
C41 C42 C49 C54 48.9(4) . . . . ?
C42 C37 C38 C39 -4.9(4) . . . . ?
C42 C37 C38 C43 171.7(3) . . . . ?
C42 C49 C50 C51 176.8(3) . . . . ?
C42 C49 C54 C53 -178.1(3) . . . . ?
C43 C38 C39 C40 -176.2(3) . . . . ?
C43 C44 C45 C46 -2.0(5) . . . . ?
C44 C43 C48 C47 -1.1(5) . . . . ?
C44 C45 C46 C47 0.6(5) . . . . ?
C45 C46 C47 C48 0.6(5) . . . . ?
C46 C47 C48 C43 -0.3(5) . . . . ?
C48 C43 C44 C45 2.2(5) . . . . ?
C49 C50 C51 C52 1.6(5) . . . . ?
C50 C49 C54 C53 -0.9(5) . . . . ?
C50 C51 C52 C53 -1.3(5) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C52 C53 C54 C49 1.2(5) . . . . ?
C54 C49 C50 C51 -0.5(5) . . . . ?
Fe3 O5 C56 C55 -136.6(2) . . . . ?
Fe3 O5 C56 C57 42.6(4) . . . . ?
Fe3 O6 C65 C64 69.7(3) . . . . ?
Fe3 O6 C65 C66 -110.5(3) . . . . ?
Fe3 O7 C73 C74 -112.9(3) . . . . ?
Fe3 O7 C73 C78 65.7(3) . . . . ?
Fe3 N5 C58 C57 0.2(4) . . . . ?
Fe3 N5 C58 C59 179.7(2) . . . . ?
Fe3 N5 C60 C61 -4.3(4) . . . . ?
Fe3 N6 C61 C60 -54.7(3) . . . . ?
Fe4 O5 C56 C55 47.5(4) . . . . ?
Fe4 O5 C56 C57 -133.3(3) . . . . ?
Fe4 O6 C65 C64 -144.9(2) . . . . ?
Fe4 O6 C65 C66 34.9(4) . . . . ?
Fe4 O8 C91 C92 -79.9(5) . . . . ?
Fe4 O8 C91 C96 100.4(5) . . . . ?
Fe4 N7 C67 C66 -6.7(5) . . . . ?
Fe4 N7 C67 C68 173.3(3) . . . . ?
Fe4 N7 C69 C70 -26.7(4) . . . . ?
Fe4 N8 C70 C69 -48.4(3) . . . . ?
O5 C56 C57 C58 -4.2(5) . . . . ?
O6 C65 C66 C67 -0.8(6) . . . . ?
O7 C73 C74 C75 167.7(3) . . . . ?
O7 C73 C74 C79 -12.9(5) . . . . ?
O7 C73 C78 C77 -168.3(3) . . . . ?
O7 C73 C78 C85 14.6(5) . . . . ?
O8 C91 C92 C93 177.9(3) . . . . ?
O8 C91 C92 C97 -4.0(4) . . . . ?
O8 C91 C96 C95 -178.0(3) . . . . ?
O8 C91 C96 C103 0.8(4) . . . . ?
N5 C60 C61 N6 41.0(4) . . . . ?
N7 C69 C70 N8 52.4(4) . . . . ?
C55 C56 C57 C58 174.9(3) . . . . ?
C56 C57 C58 N5 -18.9(5) . . . . ?
C56 C57 C58 C59 161.6(3) . . . . ?
C58 N5 C60 C61 177.1(3) . . . . ?
C60 N5 C58 C57 178.6(3) . . . . ?
C60 N5 C58 C59 -1.9(5) . . . . ?
C62 N6 C61 C60 63.0(3) . . . . ?
C63 N6 C61 C60 -177.7(3) . . . . ?
C64 C65 C66 C67 179.0(3) . . . . ?
C65 C66 C67 N7 -15.2(6) . . . . ?
C65 C66 C67 C68 164.8(3) . . . . ?
C67 N7 C69 C70 147.0(3) . . . . ?
C69 N7 C67 C66 -179.7(3) . . . . ?
C69 N7 C67 C68 0.3(5) . . . . ?
C71 N8 C70 C69 71.7(4) . . . . ?
C72 N8 C70 C69 -169.6(3) . . . . ?
C73 C74 C75 C76 4.0(5) . . . . ?
C73 C74 C79 C80 -49.7(5) . . . . ?
C73 C74 C79 C84 132.8(3) . . . . ?
C73 C78 C85 C86 37.1(5) . . . . ?
C73 C78 C85 C90 -147.1(3) . . . . ?
C74 C73 C78 C77 10.3(5) . . . . ?
C74 C73 C78 C85 -166.8(3) . . . . ?
C74 C75 C76 C77 3.8(6) . . . . ?
C74 C79 C80 C81 -176.4(3) . . . . ?
C74 C79 C84 C83 178.1(3) . . . . ?
C75 C74 C79 C80 129.7(4) . . . . ?
C75 C74 C79 C84 -47.9(5) . . . . ?
C75 C76 C77 C78 -4.5(6) . . . . ?
C76 C77 C78 C73 -2.7(5) . . . . ?
C76 C77 C78 C85 174.5(3) . . . . ?
C77 C78 C85 C86 -140.0(3) . . . . ?
C77 C78 C85 C90 35.8(5) . . . . ?
C78 C73 C74 C75 -10.9(5) . . . . ?
C78 C73 C74 C79 168.5(3) . . . . ?
C78 C85 C86 C87 174.6(3) . . . . ?
C78 C85 C90 C89 -175.2(3) . . . . ?
C79 C74 C75 C76 -175.4(3) . . . . ?
C79 C80 C81 C82 -2.0(6) . . . . ?
C80 C79 C84 C83 0.4(5) . . . . ?
C80 C81 C82 C83 0.9(6) . . . . ?
C81 C82 C83 C84 0.8(6) . . . . ?
C82 C83 C84 C79 -1.5(5) . . . . ?
C84 C79 C80 C81 1.3(5) . . . . ?
C85 C86 C87 C88 1.0(5) . . . . ?
C86 C85 C90 C89 0.8(5) . . . . ?
C86 C87 C88 C89 0.1(5) . . . . ?
C87 C88 C89 C90 -0.7(5) . . . . ?
C88 C89 C90 C85 0.2(5) . . . . ?
C90 C85 C86 C87 -1.4(5) . . . . ?
C91 C92 C93 C94 0.7(4) . . . . ?
C91 C92 C97 C98 -32.4(4) . . . . ?
C91 C92 C97 C102 150.5(3) . . . . ?
C91 C96 C103 C104 42.4(4) . . . . ?
C91 C96 C103 C108 -138.7(3) . . . . ?
C92 C91 C96 C95 2.2(4) . . . . ?
C92 C91 C96 C103 -178.9(3) . . . . ?
C92 C93 C94 C95 1.0(5) . . . . ?
C92 C97 C98 C99 -177.0(3) . . . . ?
C92 C97 C102 C101 176.6(3) . . . . ?
C93 C92 C97 C98 145.7(3) . . . . ?
C93 C92 C97 C102 -31.4(4) . . . . ?
C93 C94 C95 C96 -1.1(5) . . . . ?
C94 C95 C96 C91 -0.5(5) . . . . ?
C94 C95 C96 C103 -179.4(3) . . . . ?
C95 C96 C103 C104 -138.7(3) . . . . ?
C95 C96 C103 C108 40.2(4) . . . . ?
C96 C91 C92 C93 -2.3(4) . . . . ?
C96 C91 C92 C97 175.8(3) . . . . ?
C96 C103 C104 C105 177.8(3) . . . . ?
C96 C103 C108 C107 -178.2(3) . . . . ?
C97 C92 C93 C94 -177.4(3) . . . . ?
C97 C98 C99 C100 0.9(5) . . . . ?
C98 C97 C102 C101 -0.6(5) . . . . ?
C98 C99 C100 C101 -1.6(5) . . . . ?
C99 C100 C101 C102 1.1(5) . . . . ?
C100 C101 C102 C97 0.0(5) . . . . ?
C102 C97 C98 C99 0.2(5) . . . . ?
C103 C104 C105 C106 0.8(5) . . . . ?
C104 C103 C108 C107 0.8(5) . . . . ?
C104 C105 C106 C107 -0.1(5) . . . . ?
C105 C106 C107 C108 -0.3(6) . . . . ?
C106 C107 C108 C103 -0.1(5) . . . . ?
C108 C103 C104 C105 -1.1(5) . . . . ?
C123 C124 C125 C126 -174.6(16) . . . . ?
C124 C125 C126 C127 -178.3(19) . . . . ?
C125 C126 C127 C128 -58(3) . . . . ?
C109 C110 C111 C112 0.0(6) . . . . ?
C110 C109 C114 C113 -0.9(6) . . . . ?
C110 C111 C112 C113 -0.8(6) . . . . ?
C111 C112 C113 C114 0.8(6) . . . . ?
C112 C113 C114 C109 0.1(6) . . . . ?
C114 C109 C110 C111 0.9(6) . . . . ?
C115 C109 C110 C111 -178.9(4) . . . . ?
C115 C109 C114 C113 178.8(4) . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C117 C116 C121 C120 0.0 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C118 C119 C120 C121 0.0 . . . . ?
C119 C120 C121 C116 0.0 . . . . ?
C121 C116 C117 C118 0.0 . . . . ?
C122 C116 C117 C118 177.3(5) . . . . ?
C122 C116 C121 C120 -177.4(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2 0 5 0.1181 -1.9989 -0.0000 5.0001 -0.0140 -0.0922 0.1474
-2 5 5 0.1269 -1.9998 5.0000 5.0000 -0.0562 -0.2798 0.0261
2 0 -5 0.1445 1.9989 0.0000 -5.0001 0.0140 0.0922 -0.1474
2 -5 -5 0.1566 1.9998 -5.0000 -5.0000 0.0562 0.2798 -0.0261
-2 -4 5 0.1944 -1.9983 -4.0001 5.0001 0.0197 0.0579 0.2445
-1 0 0 0.0283 -1.0000 -0.0000 0.0000 0.0203 -0.0053 0.0011
1 0 0 0.0283 1.0000 0.0000 -0.0000 -0.0203 0.0053 -0.0011
1 5 -5 0.2404 0.9982 5.0001 -5.0001 -0.0079 -0.1007 -0.2676
3 -3 -5 0.1324 2.9994 -3.0000 -5.0000 0.0190 0.2101 -0.0758
-5 -1 -2 0.0643 -5.0002 -1.0001 -1.9998 0.1319 0.0435 -0.0280
-5 -1 -1 0.0674 -4.9999 -1.0001 -0.9998 0.1210 0.0272 0.0010
-5 -2 2 0.1429 -4.9992 -2.0001 2.0002 0.0966 0.0157 0.1123

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Complex3c
_database_code_depnum_ccdc_archive 'CCDC 1470384'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_audit_creation_date             2016-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H52 Fe2 N4 O4, C4.38 H5'
_chemical_formula_sum            'C62.38 H57 Fe2 N4 O4'
_chemical_formula_weight         1038.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H26 Fe N2 O2'
_chemical_oxdiff_usercomment     '@ 120 K BRML116'
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'
Fe Fe 0.3463 0.8444 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7953(2)
_cell_length_b                   14.0417(3)
_cell_length_c                   30.0899(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.2680(17)
_cell_angle_gamma                90
_cell_volume                     5404.83(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34028
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      29.1130
_cell_measurement_theta_min      3.3020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2173
_exptl_crystal_size_max          0.3462
_exptl_crystal_size_mid          0.2548
_exptl_crystal_size_min          0.0594
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            140618
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         2.937
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00   22.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -77.0000  150.0000 210
 
#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   30.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -99.0000  150.0000 100
 
#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   30.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -9.4310  -99.0000  -90.0000 100
 
#__ type_ start__ end____ width___ exp.time_
  4 omega  -62.00   33.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -38.0000   30.0000 190
 
#__ type_ start__ end____ width___ exp.time_
  5 omega  -63.00   42.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -77.0000 -180.0000 210
 
#__ type_ start__ end____ width___ exp.time_
  6 omega  -12.00   83.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029   38.0000  -60.0000 190
 
#__ type_ start__ end____ width___ exp.time_
  7 omega  -16.00   81.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029   57.0000  120.0000 194
 
#__ type_ start__ end____ width___ exp.time_
  8 omega  -48.00   32.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -38.0000 -150.0000 160
 
#__ type_ start__ end____ width___ exp.time_
  9 omega    6.00   43.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -99.0000   30.0000 74
 
#__ type_ start__ end____ width___ exp.time_
 10 omega  -65.00   12.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -19.0000  150.0000 154
 
#__ type_ start__ end____ width___ exp.time_
 11 omega   12.00   37.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -57.0000 -180.0000 50
 
#__ type_ start__ end____ width___ exp.time_
 12 omega  -38.00  -11.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029  -77.0000  120.0000 54
 
#__ type_ start__ end____ width___ exp.time_
 13 omega  -18.00   73.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       10.6029   19.0000 -150.0000 182
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0179344000
_diffrn_orient_matrix_UB_12      0.0014278000
_diffrn_orient_matrix_UB_13      -0.0224674000
_diffrn_orient_matrix_UB_21      0.0003577000
_diffrn_orient_matrix_UB_22      0.0504890000
_diffrn_orient_matrix_UB_23      0.0006630000
_diffrn_orient_matrix_UB_31      0.0524739000
_diffrn_orient_matrix_UB_32      0.0001727000
_diffrn_orient_matrix_UB_33      -0.0071197000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11966
_reflns_number_total             13322
_reflns_odcompleteness_completeness 99.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         13322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0749
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+12.2964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C32(H32), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C48(H48), C49(H49), C50(H50),
  C54(H54), C55(H55), C56(H56), C57(H57), C58(H58)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.90340(3) 0.56600(3) 0.62426(2) 0.02432(12) Uani 1 1 d . . . . .
Fe2 Fe 0.70247(3) 0.48357(3) 0.67786(2) 0.01733(11) Uani 1 1 d . . . . .
O1 O 1.00945(19) 0.4642(2) 0.61740(9) 0.0386(6) Uani 1 1 d . . . . .
O2 O 0.75701(16) 0.51099(16) 0.61356(7) 0.0223(4) Uani 1 1 d . . . . .
O3 O 0.86015(15) 0.51431(16) 0.68746(7) 0.0227(4) Uani 1 1 d . . . . .
O4 O 0.62343(15) 0.58458(14) 0.70771(7) 0.0209(4) Uani 1 1 d . . . . .
N1 N 0.9843(2) 0.6411(3) 0.57617(10) 0.0381(8) Uani 1 1 d . . . . .
N2 N 0.8893(2) 0.7091(2) 0.64712(10) 0.0325(6) Uani 1 1 d . . . . .
N3 N 0.72518(19) 0.36273(18) 0.71685(9) 0.0227(5) Uani 1 1 d . . . . .
N4 N 0.56714(19) 0.40076(18) 0.65866(9) 0.0224(5) Uani 1 1 d . . . . .
C1 C 1.1136(4) 0.3482(4) 0.58326(18) 0.0692(16) Uani 1 1 d . . . . .
H1A H 1.1581 0.3415 0.6100 0.104 Uiso 1 1 calc GR . . . .
H1B H 1.1562 0.3406 0.5568 0.104 Uiso 1 1 calc GR . . . .
H1C H 1.0590 0.2993 0.5833 0.104 Uiso 1 1 calc GR . . . .
C2 C 1.0633(3) 0.4463(4) 0.58277(13) 0.0446(10) Uani 1 1 d . . . . .
C3 C 1.0776(3) 0.5074(4) 0.54807(13) 0.0522(13) Uani 1 1 d . . . . .
H3 H 1.1129 0.4833 0.5230 0.063 Uiso 1 1 calc R . . . .
C4 C 1.0444(3) 0.6040(4) 0.54619(12) 0.0466(11) Uani 1 1 d . . . . .
C5 C 1.0853(4) 0.6640(5) 0.50873(14) 0.0690(17) Uani 1 1 d . . . . .
H5A H 1.0280 0.7015 0.4956 0.103 Uiso 1 1 calc GR . . . .
H5B H 1.1147 0.6224 0.4860 0.103 Uiso 1 1 calc GR . . . .
H5C H 1.1398 0.7069 0.5203 0.103 Uiso 1 1 calc GR . . . .
C6 C 0.9700(3) 0.7433(4) 0.57658(15) 0.0522(12) Uani 1 1 d . . . . .
H6A H 0.9236 0.7620 0.5513 0.063 Uiso 1 1 calc R . . . .
H6B H 1.0384 0.7748 0.5727 0.063 Uiso 1 1 calc R . . . .
C7 C 0.9232(3) 0.7767(3) 0.61937(14) 0.0419(9) Uani 1 1 d . . . . .
C8 C 0.9147(4) 0.8733(3) 0.63056(19) 0.0559(13) Uani 1 1 d . . . . .
H8 H 0.9385 0.9211 0.6109 0.067 Uiso 1 1 calc R . . . .
C9 C 0.8721(4) 0.8979(3) 0.66986(19) 0.0594(14) Uani 1 1 d . . . . .
H9 H 0.8672 0.9632 0.6778 0.071 Uiso 1 1 calc R . . . .
C10 C 0.8359(4) 0.8293(3) 0.69820(16) 0.0491(11) Uani 1 1 d . . . . .
H10 H 0.8056 0.8459 0.7257 0.059 Uiso 1 1 calc R . . . .
C11 C 0.8451(3) 0.7350(3) 0.68533(13) 0.0368(8) Uani 1 1 d . . . . .
H11 H 0.8192 0.6868 0.7043 0.044 Uiso 1 1 calc R . . . .
C12 C 0.8225(3) 0.3075(3) 0.61286(13) 0.0406(9) Uani 1 1 d . . . . .
H12 H 0.8713 0.3585 0.6118 0.049 Uiso 1 1 calc R . . . .
C13 C 0.8446(4) 0.2285(3) 0.63852(18) 0.0614(13) Uani 1 1 d . . . . .
H13 H 0.9090 0.2244 0.6548 0.074 Uiso 1 1 calc R . . . .
C14 C 0.7712(5) 0.1538(3) 0.6405(2) 0.0777(18) Uani 1 1 d . . . . .
H14 H 0.7850 0.0998 0.6588 0.093 Uiso 1 1 calc R . . . .
C15 C 0.6801(5) 0.1593(4) 0.6161(3) 0.083(2) Uani 1 1 d . . . . .
H15 H 0.6313 0.1084 0.6170 0.100 Uiso 1 1 calc R . . . .
C16 C 0.6590(4) 0.2362(3) 0.5907(2) 0.0627(15) Uani 1 1 d . . . . .
H16 H 0.5953 0.2384 0.5739 0.075 Uiso 1 1 calc R . . . .
C17 C 0.7284(3) 0.3130(3) 0.58836(14) 0.0416(10) Uani 1 1 d . . . . .
C18 C 0.7006(3) 0.3956(3) 0.55980(13) 0.0370(9) Uani 1 1 d . . . . .
C19 C 0.6561(3) 0.3785(4) 0.51666(16) 0.0585(14) Uani 1 1 d . . . . .
H19 H 0.6463 0.3147 0.5069 0.070 Uiso 1 1 calc R . . . .
C20 C 0.6271(3) 0.4517(5) 0.48891(15) 0.0679(17) Uani 1 1 d . . . . .
H20 H 0.5990 0.4383 0.4601 0.082 Uiso 1 1 calc R . . . .
C21 C 0.6386(3) 0.5436(4) 0.50258(13) 0.0568(14) Uani 1 1 d . . . . .
H21 H 0.6173 0.5937 0.4832 0.068 Uiso 1 1 calc R . . . .
C22 C 0.6810(3) 0.5661(3) 0.54465(11) 0.0394(9) Uani 1 1 d . . . . .
C23 C 0.7139(2) 0.4908(3) 0.57347(11) 0.0288(7) Uani 1 1 d . . . . .
C24 C 0.6861(3) 0.6675(3) 0.55746(13) 0.0377(9) Uani 1 1 d . . . . .
C25 C 0.7176(4) 0.7384(4) 0.52778(17) 0.0610(14) Uani 1 1 d . . . . .
H25 H 0.7412 0.7207 0.4992 0.073 Uiso 1 1 calc R . . . .
C26 C 0.7150(4) 0.8350(4) 0.5395(2) 0.0697(16) Uani 1 1 d . . . . .
H26 H 0.7368 0.8817 0.5187 0.084 Uiso 1 1 calc R . . . .
C27 C 0.6821(4) 0.8625(4) 0.57963(19) 0.0599(13) Uani 1 1 d . . . . .
H27 H 0.6810 0.9281 0.5873 0.072 Uiso 1 1 calc R . . . .
C28 C 0.6502(3) 0.7953(3) 0.60924(16) 0.0431(10) Uani 1 1 d . . . . .
H28 H 0.6263 0.8145 0.6375 0.052 Uiso 1 1 calc R . . . .
C29 C 0.6523(3) 0.6991(3) 0.59841(13) 0.0325(8) Uani 1 1 d . . . . .
H29 H 0.6301 0.6537 0.6196 0.039 Uiso 1 1 calc R . . . .
C30 C 1.0282(3) 0.5242(3) 0.72210(12) 0.0351(8) Uani 1 1 d . . . . .
H30A H 1.0645 0.5239 0.6937 0.053 Uiso 1 1 calc GR . . . .
H30B H 1.0706 0.4902 0.7445 0.053 Uiso 1 1 calc GR . . . .
H30C H 1.0175 0.5900 0.7318 0.053 Uiso 1 1 calc GR . . . .
C31 C 0.9242(2) 0.4755(2) 0.71635(10) 0.0241(6) Uani 1 1 d . . . . .
C32 C 0.9024(2) 0.3956(2) 0.74071(11) 0.0268(7) Uani 1 1 d . . . . .
H32 H 0.9568 0.3742 0.7602 0.032 Uiso 1 1 calc R . . . .
C33 C 0.8080(2) 0.3403(2) 0.74052(11) 0.0254(6) Uani 1 1 d . . . . .
C34 C 0.8105(3) 0.2528(3) 0.76980(14) 0.0365(8) Uani 1 1 d . . . . .
H34A H 0.7509 0.2541 0.7897 0.055 Uiso 1 1 calc GR . . . .
H34B H 0.8757 0.2519 0.7875 0.055 Uiso 1 1 calc GR . . . .
H34C H 0.8065 0.1955 0.7512 0.055 Uiso 1 1 calc GR . . . .
C35 C 0.6336(2) 0.3008(2) 0.71962(12) 0.0305(7) Uani 1 1 d . . . . .
H35A H 0.6023 0.3081 0.7492 0.037 Uiso 1 1 calc R . . . .
H35B H 0.6557 0.2336 0.7164 0.037 Uiso 1 1 calc R . . . .
C36 C 0.5523(2) 0.3240(2) 0.68402(12) 0.0269(7) Uani 1 1 d . . . . .
C37 C 0.4648(3) 0.2660(3) 0.67865(14) 0.0365(8) Uani 1 1 d . . . . .
H37 H 0.4559 0.2118 0.6971 0.044 Uiso 1 1 calc R . . . .
C38 C 0.3911(3) 0.2883(3) 0.64614(14) 0.0399(9) Uani 1 1 d . . . . .
H38 H 0.3308 0.2496 0.6419 0.048 Uiso 1 1 calc R . . . .
C39 C 0.4063(3) 0.3680(3) 0.61974(12) 0.0321(7) Uani 1 1 d . . . . .
H39 H 0.3567 0.3850 0.5971 0.039 Uiso 1 1 calc R . . . .
C40 C 0.4952(2) 0.4221(2) 0.62718(11) 0.0251(6) Uani 1 1 d . . . . .
H40 H 0.5058 0.4767 0.6092 0.030 Uiso 1 1 calc R . . . .
C41 C 0.7540(3) 0.6191(3) 0.78849(11) 0.0290(7) Uani 1 1 d . . . . .
H41 H 0.7263 0.6653 0.7684 0.035 Uiso 1 1 calc R . . . .
C42 C 0.8521(3) 0.6336(3) 0.80870(13) 0.0377(8) Uani 1 1 d . . . . .
H42 H 0.8901 0.6900 0.8025 0.045 Uiso 1 1 calc R . . . .
C43 C 0.8941(3) 0.5666(3) 0.83755(14) 0.0458(10) Uani 1 1 d . . . . .
H43 H 0.9605 0.5769 0.8515 0.055 Uiso 1 1 calc R . . . .
C44 C 0.8384(3) 0.4845(3) 0.84597(14) 0.0467(10) Uani 1 1 d . . . . .
H44 H 0.8674 0.4377 0.8654 0.056 Uiso 1 1 calc R . . . .
C45 C 0.7404(3) 0.4696(3) 0.82635(12) 0.0363(8) Uani 1 1 d . . . . .
H45 H 0.7031 0.4129 0.8326 0.044 Uiso 1 1 calc R . . . .
C46 C 0.6965(3) 0.5372(2) 0.79755(11) 0.0282(7) Uani 1 1 d . . . . .
C47 C 0.5869(2) 0.5265(2) 0.78065(11) 0.0260(7) Uani 1 1 d . . . . .
C48 C 0.5135(3) 0.4891(3) 0.80977(13) 0.0332(8) Uani 1 1 d . . . . .
H48 H 0.5363 0.4664 0.8381 0.040 Uiso 1 1 calc R . . . .
C49 C 0.4080(3) 0.4845(3) 0.79803(14) 0.0385(9) Uani 1 1 d . . . . .
H49 H 0.3595 0.4557 0.8174 0.046 Uiso 1 1 calc R . . . .
C50 C 0.3747(3) 0.5224(3) 0.75801(13) 0.0329(8) Uani 1 1 d . . . . .
H50 H 0.3020 0.5227 0.7509 0.039 Uiso 1 1 calc R . . . .
C51 C 0.4446(2) 0.5605(2) 0.72735(11) 0.0253(6) Uani 1 1 d . . . . .
C52 C 0.5540(2) 0.5580(2) 0.73747(10) 0.0215(6) Uani 1 1 d . . . . .
C53 C 0.4006(2) 0.6054(2) 0.68615(11) 0.0256(7) Uani 1 1 d . . . . .
C54 C 0.4428(2) 0.6885(2) 0.66892(11) 0.0267(7) Uani 1 1 d . . . . .
H54 H 0.5050 0.7142 0.6819 0.032 Uiso 1 1 calc R . . . .
C55 C 0.3951(3) 0.7347(3) 0.63274(12) 0.0342(8) Uani 1 1 d . . . . .
H55 H 0.4250 0.7913 0.6213 0.041 Uiso 1 1 calc R . . . .
C56 C 0.3045(3) 0.6984(3) 0.61341(13) 0.0420(10) Uani 1 1 d . . . . .
H56 H 0.2716 0.7304 0.5890 0.050 Uiso 1 1 calc R . . . .
C57 C 0.2623(3) 0.6156(3) 0.62973(14) 0.0429(10) Uani 1 1 d . . . . .
H57 H 0.2004 0.5902 0.6163 0.051 Uiso 1 1 calc R . . . .
C58 C 0.3091(3) 0.5691(3) 0.66541(13) 0.0353(8) Uani 1 1 d . . . . .
H58 H 0.2793 0.5118 0.6761 0.042 Uiso 1 1 calc R . . . .


_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 O1 1.985(2) . ?
Fe1 O2 2.045(2) . ?
Fe1 O3 2.120(2) . ?
Fe1 N1 2.084(3) . ?
Fe1 N2 2.133(3) . ?
Fe2 O2 2.107(2) . ?
Fe2 O3 2.077(2) . ?
Fe2 O4 1.970(2) . ?
Fe2 N3 2.080(3) . ?
Fe2 N4 2.154(3) . ?
O1 C2 1.287(4) . ?
O2 C23 1.345(4) . ?
O3 C31 1.301(4) . ?
O4 C52 1.329(4) . ?
N1 C4 1.307(5) . ?
N1 C6 1.447(6) . ?
N2 C7 1.342(5) . ?
N2 C11 1.343(5) . ?
N3 C33 1.303(4) . ?
N3 C35 1.464(4) . ?
N4 C36 1.337(4) . ?
N4 C40 1.340(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.521(7) . ?
C2 C3 1.367(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.421(7) . ?
C4 C5 1.510(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.507(7) . ?
C7 C8 1.403(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.358(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.377(6) . ?
C12 C17 1.400(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.411(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.346(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(6) . ?
C17 C18 1.482(6) . ?
C18 C19 1.426(6) . ?
C18 C23 1.407(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.362(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.402(5) . ?
C22 C23 1.425(5) . ?
C22 C24 1.476(6) . ?
C24 C25 1.404(6) . ?
C24 C29 1.388(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.402(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.346(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.367(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(6) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.503(4) . ?
C31 C32 1.372(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.436(4) . ?
C33 C34 1.512(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.512(5) . ?
C36 C37 1.391(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.397(5) . ?
C41 C46 1.396(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.389(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.395(5) . ?
C46 C47 1.489(5) . ?
C47 C48 1.401(5) . ?
C47 C52 1.427(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.375(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.405(5) . ?
C51 C52 1.427(4) . ?
C51 C53 1.490(5) . ?
C53 C54 1.390(5) . ?
C53 C58 1.410(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.382(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.377(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(6) . ?
C58 H58 0.9500 . ?

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
O1 Fe1 O2 109.72(10) . . ?
O1 Fe1 O3 92.25(10) . . ?
O1 Fe1 N1 86.61(12) . . ?
O1 Fe1 N2 140.81(11) . . ?
O2 Fe1 O3 75.86(8) . . ?
O2 Fe1 N1 123.30(10) . . ?
O2 Fe1 N2 108.84(10) . . ?
O3 Fe1 N2 90.44(10) . . ?
N1 Fe1 O3 159.95(11) . . ?
N1 Fe1 N2 78.12(13) . . ?
O2 Fe2 N4 97.64(9) . . ?
O3 Fe2 O2 75.48(8) . . ?
O3 Fe2 N3 88.16(9) . . ?
O3 Fe2 N4 157.23(9) . . ?
O4 Fe2 O2 118.10(9) . . ?
O4 Fe2 O3 107.09(9) . . ?
O4 Fe2 N3 113.39(10) . . ?
O4 Fe2 N4 95.35(9) . . ?
N3 Fe2 O2 128.48(9) . . ?
N3 Fe2 N4 79.18(10) . . ?
C2 O1 Fe1 127.2(3) . . ?
Fe1 O2 Fe2 104.19(9) . . ?
C23 O2 Fe1 125.23(19) . . ?
C23 O2 Fe2 130.33(19) . . ?
Fe2 O3 Fe1 102.61(9) . . ?
C31 O3 Fe1 124.74(18) . . ?
C31 O3 Fe2 126.96(19) . . ?
C52 O4 Fe2 117.56(18) . . ?
C4 N1 Fe1 125.9(3) . . ?
C4 N1 C6 118.5(4) . . ?
C6 N1 Fe1 115.5(3) . . ?
C7 N2 Fe1 115.8(3) . . ?
C7 N2 C11 119.3(4) . . ?
C11 N2 Fe1 124.8(2) . . ?
C33 N3 Fe2 127.4(2) . . ?
C33 N3 C35 117.9(3) . . ?
C35 N3 Fe2 114.52(19) . . ?
C36 N4 Fe2 113.9(2) . . ?
C36 N4 C40 118.7(3) . . ?
C40 N4 Fe2 127.2(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 113.8(4) . . ?
O1 C2 C3 125.4(4) . . ?
C3 C2 C1 120.8(4) . . ?
C2 C3 H3 117.1 . . ?
C2 C3 C4 125.7(4) . . ?
C4 C3 H3 117.1 . . ?
N1 C4 C3 122.2(4) . . ?
N1 C4 C5 120.8(5) . . ?
C3 C4 C5 116.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
N1 C6 C7 111.6(3) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
N2 C7 C6 116.8(4) . . ?
N2 C7 C8 120.5(4) . . ?
C8 C7 C6 122.7(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 121.2 . . ?
C9 C10 C11 117.7(5) . . ?
C11 C10 H10 121.2 . . ?
N2 C11 C10 122.6(4) . . ?
N2 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C17 120.2(4) . . ?
C17 C12 H12 119.9 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.6(5) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(5) . . ?
C17 C16 H16 119.1 . . ?
C12 C17 C18 122.8(3) . . ?
C16 C17 C12 118.1(5) . . ?
C16 C17 C18 119.2(4) . . ?
C19 C18 C17 118.8(4) . . ?
C23 C18 C17 123.2(3) . . ?
C23 C18 C19 118.0(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 C18 121.7(5) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.5(5) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 C24 117.8(4) . . ?
C23 C22 C24 123.1(3) . . ?
O2 C23 C18 120.5(3) . . ?
O2 C23 C22 119.9(3) . . ?
C18 C23 C22 119.6(3) . . ?
C25 C24 C22 122.0(4) . . ?
C29 C24 C22 121.8(3) . . ?
C29 C24 C25 115.9(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(5) . . ?
C26 C25 H25 119.4 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.3 . . ?
C26 C27 C28 119.4(5) . . ?
C28 C27 H27 120.3 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(5) . . ?
C29 C28 H28 119.6 . . ?
C24 C29 C28 121.8(4) . . ?
C24 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
O3 C31 C30 115.5(3) . . ?
O3 C31 C32 124.6(3) . . ?
C32 C31 C30 120.0(3) . . ?
C31 C32 H32 115.8 . . ?
C31 C32 C33 128.4(3) . . ?
C33 C32 H32 115.8 . . ?
N3 C33 C32 123.0(3) . . ?
N3 C33 C34 121.4(3) . . ?
C32 C33 C34 115.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 H35A 109.3 . . ?
N3 C35 H35B 109.3 . . ?
N3 C35 C36 111.7(3) . . ?
H35A C35 H35B 107.9 . . ?
C36 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
N4 C36 C35 118.3(3) . . ?
N4 C36 C37 122.0(3) . . ?
C37 C36 C35 119.7(3) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.0(3) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.1(3) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 120.8 . . ?
C40 C39 C38 118.4(3) . . ?
C40 C39 H39 120.8 . . ?
N4 C40 C39 122.8(3) . . ?
N4 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C42 C41 H41 119.7 . . ?
C46 C41 H41 119.7 . . ?
C46 C41 C42 120.5(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.2(4) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(4) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(4) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C47 120.9(3) . . ?
C45 C46 C41 118.3(3) . . ?
C45 C46 C47 120.5(3) . . ?
C48 C47 C46 117.6(3) . . ?
C48 C47 C52 119.8(3) . . ?
C52 C47 C46 122.4(3) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.3(3) . . ?
C49 C48 H48 119.4 . . ?
C48 C49 H49 120.5 . . ?
C50 C49 C48 119.0(3) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 118.9 . . ?
C49 C50 C51 122.2(3) . . ?
C51 C50 H50 118.9 . . ?
C50 C51 C52 119.1(3) . . ?
C50 C51 C53 118.3(3) . . ?
C52 C51 C53 122.6(3) . . ?
O4 C52 C47 120.9(3) . . ?
O4 C52 C51 121.1(3) . . ?
C51 C52 C47 118.0(3) . . ?
C54 C53 C51 121.5(3) . . ?
C54 C53 C58 117.7(3) . . ?
C58 C53 C51 120.6(3) . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.9(3) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.4(4) . . ?
C56 C55 H55 119.8 . . ?
C55 C56 H56 120.2 . . ?
C57 C56 C55 119.5(4) . . ?
C57 C56 H56 120.2 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.6(3) . . ?
C58 C57 H57 119.7 . . ?
C53 C58 H58 119.5 . . ?
C57 C58 C53 120.9(4) . . ?
C57 C58 H58 119.5 . . ?

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
Fe1 O1 C2 C1 -163.2(3) . . . . ?
Fe1 O1 C2 C3 17.5(5) . . . . ?
Fe1 O2 C23 C18 107.9(3) . . . . ?
Fe1 O2 C23 C22 -72.3(3) . . . . ?
Fe1 O3 C31 C30 42.7(4) . . . . ?
Fe1 O3 C31 C32 -137.1(3) . . . . ?
Fe1 N1 C4 C3 -12.2(5) . . . . ?
Fe1 N1 C4 C5 170.4(3) . . . . ?
Fe1 N1 C6 C7 15.6(4) . . . . ?
Fe1 N2 C7 C6 -2.1(4) . . . . ?
Fe1 N2 C7 C8 178.1(3) . . . . ?
Fe1 N2 C11 C10 -178.6(3) . . . . ?
Fe2 O2 C23 C18 -65.4(4) . . . . ?
Fe2 O2 C23 C22 114.3(3) . . . . ?
Fe2 O3 C31 C30 -168.6(2) . . . . ?
Fe2 O3 C31 C32 11.6(5) . . . . ?
Fe2 O4 C52 C47 75.6(3) . . . . ?
Fe2 O4 C52 C51 -104.7(3) . . . . ?
Fe2 N3 C33 C32 -4.4(5) . . . . ?
Fe2 N3 C33 C34 175.8(3) . . . . ?
Fe2 N3 C35 C36 15.4(4) . . . . ?
Fe2 N4 C36 C35 -4.5(4) . . . . ?
Fe2 N4 C36 C37 175.2(3) . . . . ?
Fe2 N4 C40 C39 -174.5(2) . . . . ?
O1 C2 C3 C4 6.5(6) . . . . ?
O3 C31 C32 C33 -1.2(6) . . . . ?
N1 C6 C7 N2 -8.7(5) . . . . ?
N1 C6 C7 C8 171.1(4) . . . . ?
N2 C7 C8 C9 0.2(6) . . . . ?
N3 C35 C36 N4 -7.0(4) . . . . ?
N3 C35 C36 C37 173.3(3) . . . . ?
N4 C36 C37 C38 0.0(6) . . . . ?
C1 C2 C3 C4 -172.7(4) . . . . ?
C2 C3 C4 N1 -8.6(6) . . . . ?
C2 C3 C4 C5 168.9(4) . . . . ?
C4 N1 C6 C7 -165.1(3) . . . . ?
C6 N1 C4 C3 168.6(4) . . . . ?
C6 N1 C4 C5 -8.8(5) . . . . ?
C6 C7 C8 C9 -179.6(4) . . . . ?
C7 N2 C11 C10 -2.1(6) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C8 C9 C10 C11 0.4(6) . . . . ?
C9 C10 C11 N2 1.3(6) . . . . ?
C11 N2 C7 C6 -178.8(3) . . . . ?
C11 N2 C7 C8 1.4(5) . . . . ?
C12 C13 C14 C15 1.7(8) . . . . ?
C12 C17 C18 C19 136.1(4) . . . . ?
C12 C17 C18 C23 -45.2(5) . . . . ?
C13 C12 C17 C16 -0.3(6) . . . . ?
C13 C12 C17 C18 -179.4(4) . . . . ?
C13 C14 C15 C16 -1.2(9) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C15 C16 C17 C12 0.9(7) . . . . ?
C15 C16 C17 C18 -180.0(4) . . . . ?
C16 C17 C18 C19 -43.0(5) . . . . ?
C16 C17 C18 C23 135.7(4) . . . . ?
C17 C12 C13 C14 -1.0(7) . . . . ?
C17 C18 C19 C20 179.0(4) . . . . ?
C17 C18 C23 O2 2.4(5) . . . . ?
C17 C18 C23 C22 -177.4(3) . . . . ?
C18 C19 C20 C21 -1.3(7) . . . . ?
C19 C18 C23 O2 -178.9(3) . . . . ?
C19 C18 C23 C22 1.4(5) . . . . ?
C19 C20 C21 C22 0.8(7) . . . . ?
C20 C21 C22 C23 0.7(6) . . . . ?
C20 C21 C22 C24 -177.3(4) . . . . ?
C21 C22 C23 O2 178.4(3) . . . . ?
C21 C22 C23 C18 -1.8(5) . . . . ?
C21 C22 C24 C25 -42.7(5) . . . . ?
C21 C22 C24 C29 132.3(4) . . . . ?
C22 C24 C25 C26 175.5(4) . . . . ?
C22 C24 C29 C28 -175.3(3) . . . . ?
C23 C18 C19 C20 0.2(6) . . . . ?
C23 C22 C24 C25 139.4(4) . . . . ?
C23 C22 C24 C29 -45.7(5) . . . . ?
C24 C22 C23 O2 -3.6(5) . . . . ?
C24 C22 C23 C18 176.1(3) . . . . ?
C24 C25 C26 C27 0.0(8) . . . . ?
C25 C24 C29 C28 -0.1(5) . . . . ?
C25 C26 C27 C28 -0.4(8) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C27 C28 C29 C24 -0.3(6) . . . . ?
C29 C24 C25 C26 0.2(6) . . . . ?
C30 C31 C32 C33 179.0(3) . . . . ?
C31 C32 C33 N3 -2.7(6) . . . . ?
C31 C32 C33 C34 177.1(3) . . . . ?
C33 N3 C35 C36 -168.6(3) . . . . ?
C35 N3 C33 C32 -179.8(3) . . . . ?
C35 N3 C33 C34 0.4(5) . . . . ?
C35 C36 C37 C38 179.7(4) . . . . ?
C36 N4 C40 C39 -0.1(5) . . . . ?
C36 C37 C38 C39 -0.1(6) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C38 C39 C40 N4 0.0(5) . . . . ?
C40 N4 C36 C35 -179.7(3) . . . . ?
C40 N4 C36 C37 0.0(5) . . . . ?
C41 C42 C43 C44 0.5(6) . . . . ?
C41 C46 C47 C48 -137.1(3) . . . . ?
C41 C46 C47 C52 39.1(5) . . . . ?
C42 C41 C46 C45 -1.5(5) . . . . ?
C42 C41 C46 C47 172.4(3) . . . . ?
C42 C43 C44 C45 -1.0(6) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
C44 C45 C46 C41 1.0(5) . . . . ?
C44 C45 C46 C47 -173.0(3) . . . . ?
C45 C46 C47 C48 36.7(5) . . . . ?
C45 C46 C47 C52 -147.1(3) . . . . ?
C46 C41 C42 C43 0.8(5) . . . . ?
C46 C47 C48 C49 174.3(3) . . . . ?
C46 C47 C52 O4 10.8(5) . . . . ?
C46 C47 C52 C51 -168.8(3) . . . . ?
C47 C48 C49 C50 -3.6(6) . . . . ?
C48 C47 C52 O4 -173.1(3) . . . . ?
C48 C47 C52 C51 7.3(5) . . . . ?
C48 C49 C50 C51 3.8(6) . . . . ?
C49 C50 C51 C52 1.6(5) . . . . ?
C49 C50 C51 C53 -176.2(3) . . . . ?
C50 C51 C52 O4 173.3(3) . . . . ?
C50 C51 C52 C47 -7.0(5) . . . . ?
C50 C51 C53 C54 140.0(3) . . . . ?
C50 C51 C53 C58 -34.7(4) . . . . ?
C51 C53 C54 C55 -174.0(3) . . . . ?
C51 C53 C58 C57 173.8(3) . . . . ?
C52 C47 C48 C49 -2.0(5) . . . . ?
C52 C51 C53 C54 -37.7(5) . . . . ?
C52 C51 C53 C58 147.6(3) . . . . ?
C53 C51 C52 O4 -9.0(5) . . . . ?
C53 C51 C52 C47 170.6(3) . . . . ?
C53 C54 C55 C56 0.1(5) . . . . ?
C54 C53 C58 C57 -1.2(5) . . . . ?
C54 C55 C56 C57 -0.8(5) . . . . ?
C55 C56 C57 C58 0.6(6) . . . . ?
C56 C57 C58 C53 0.4(5) . . . . ?
C58 C53 C54 C55 0.9(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
15 -10 -7 0.1232 15.1341 -10.3691 -7.1164 -0.1263 -0.5228 0.8430
-2 19 -7 0.1051 -2.4004 19.3238 -7.1979 0.2324 0.9700 -0.0714
-17 -2 14 0.1465 -17.0027 -1.9722 14.4105 -0.0216 -0.0961 -0.9951
-1 -19 10 0.1275 -1.1139 -19.2154 9.9333 -0.2306 -0.9640 -0.1325
0 0 1 0.0297 -0.0000 0.0000 1.0000 -0.0225 0.0007 -0.0071
0 0 -1 0.0297 0.0000 -0.0000 -1.0000 0.0225 -0.0007 0.0071
1 1 -1 0.2043 1.0000 1.0000 -1.0000 0.0060 0.0502 0.0598
-1 0 -1 0.1291 -1.0000 -0.0000 -1.0000 0.0404 -0.0010 -0.0454
1 2 5 0.1016 1.0000 2.0000 4.9999 -0.1274 0.1047 0.0172
0 -4 -5 0.1217 0.0000 -4.0000 -4.9999 0.1066 -0.2053 0.0349
2 -1 5 0.0758 2.0000 -1.0000 4.9999 -0.1496 -0.0465 0.0692

_olex2_submission_special_instructions 'No special instructions were received'

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.027 0.500 0.000 434 61 ' '
2 -0.019 1.000 0.500 434 61 ' '
3 0.175 0.145 0.192 10 1 ' '
4 0.175 0.355 0.692 10 1 ' '
5 0.824 0.645 0.308 10 1 ' '
6 0.824 0.855 0.808 10 1 ' '
_platon_squeeze_details          
;
TITL
REM Old TITL BRML116 in P21/c #14
REM SHELXT solution in P2(1)/c
REM R1 0.141, Rweak 0.021, Alpha 0.068, Orientation as input
REM Formula found by SHELXT: C63 N2 O6 Fe2
REM brml116_a.res in P2(1)/c
REM 668 parameters refined using 0 restraints
REM Highest difference peak 1.372, deepest hole -0.734, 1-sigma level 0.107
REM The information below was added by Olex2.
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.37, deepest hole -0.73
REM Mean Shift 0.004, Max Shift 0.155.
REM 677 parameters refined using 0 restraints
REM Highest difference peak 0.880, deepest hole -0.886, 1-sigma level 0.084
REM Highest difference peak 0.88, deepest hole -0.89
REM Mean Shift 0.005, Max Shift 0.093.
REM 661 parameters refined using 0 restraints
REM Highest difference peak 0.841, deepest hole -0.841, 1-sigma level 0.092
REM 692 parameters refined using 8 restraints
REM Highest difference peak 1.354, deepest hole -0.812, 1-sigma level 0.095
CELL 0.71073 12.79526 14.041671 30.089895 90 91.268 90
ZERR 4 0.000206 0.000278 0.00063 0 0.0017 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Fe N O
UNIT 249.5 228 8 16 16
 
L.S. 5
PLAN  0
TEMP -100
GRID
BOND $H
MORE -1
CONF
fmap 2
acta 52
MERG 2
WGHT 0.0482 12.2964
FVAR 3.00858
REM <olex2.extras>
REM <HklSrc "%.\\brml116-sr.hkl">
REM </olex2.extras>
 
Fe1   3     0.90340  0.56600  0.62426  11.00000  0.01708  0.03099  0.02511 =
 0.00459  0.00552 -0.00056
Fe2   3     0.70247  0.48357  0.67786  11.00000  0.01332  0.01744  0.02131 =
 0.00141  0.00268  0.00030
O1    5     1.00945  0.46417  0.61740  11.00000  0.02771  0.04957  0.03888 =
 -0.00342  0.00757  0.01232
O2    5     0.75701  0.51099  0.61356  11.00000  0.01769  0.02904  0.02031 =
 -0.00066  0.00273  0.00054
O3    5     0.86015  0.51431  0.68746  11.00000  0.01642  0.02817  0.02351 =
 0.00428 -0.00108 -0.00155
O4    5     0.62343  0.58458  0.70771  11.00000  0.01879  0.01823  0.02579 =
 -0.00048  0.00554  0.00143
N1    4     0.98429  0.64106  0.57617  11.00000  0.01995  0.06052  0.03379 =
 0.01539  0.00240 -0.00760
N2    4     0.88929  0.70913  0.64712  11.00000  0.02858  0.02960  0.03933 =
 0.00933 -0.00204 -0.00431
N3    4     0.72518  0.36273  0.71685  11.00000  0.01651  0.01878  0.03295 =
 0.00367  0.00207 -0.00062
N4    4     0.56714  0.40075  0.65866  11.00000  0.01992  0.02039  0.02710 =
 -0.00135  0.00417  0.00101
C1    1     1.11361  0.34819  0.58326  11.00000  0.03809  0.10037  0.06887 =
 -0.03592 -0.00376  0.03026
AFIX 137
H1a   2     1.15809  0.34146  0.61001  11.00000 -1.50000
H1b   2     1.15617  0.34060  0.55681  11.00000 -1.50000
H1c   2     1.05898  0.29927  0.58327  11.00000 -1.50000
AFIX 0
C2    1     1.06330  0.44631  0.58277  11.00000  0.01679  0.07631  0.04051 =
 -0.02350 -0.00235  0.00404
C3    1     1.07762  0.50744  0.54807  11.00000  0.02087  0.10672  0.02923 =
 -0.02636  0.00498 -0.00783
AFIX 43
H3    2     1.11288  0.48328  0.52301  11.00000 -1.20000
AFIX 0
C4    1     1.04439  0.60396  0.54619  11.00000  0.01930  0.09557  0.02488 =
 0.00489 -0.00220 -0.02101
C5    1     1.08533  0.66395  0.50873  11.00000  0.04349  0.13124  0.03246 =
 0.00983  0.00631 -0.04063
AFIX 137
H5a   2     1.02801  0.70152  0.49556  11.00000 -1.50000
H5b   2     1.11469  0.62240  0.48601  11.00000 -1.50000
H5c   2     1.13984  0.70686  0.52032  11.00000 -1.50000
AFIX 0
C6    1     0.97001  0.74327  0.57658  11.00000  0.03801  0.06660  0.05207 =
 0.03297  0.00297 -0.01425
AFIX 23
H6a   2     0.92360  0.76197  0.55131  11.00000 -1.20000
H6b   2     1.03842  0.77479  0.57272  11.00000 -1.20000
AFIX 0
C7    1     0.92315  0.77670  0.61937  11.00000  0.03106  0.04227  0.05176 =
 0.02087 -0.01012 -0.01098
C8    1     0.91470  0.87334  0.63056  11.00000  0.05013  0.03343  0.08284 =
 0.02569 -0.02729 -0.01511
AFIX 43
H8    2     0.93855  0.92110  0.61085  11.00000 -1.20000
AFIX 0
C9    1     0.87205  0.89788  0.66986  11.00000  0.07038  0.02610  0.07989 =
 0.00092 -0.03843  0.00093
AFIX 43
H9    2     0.86717  0.96316  0.67784  11.00000 -1.20000
AFIX 0
C10   1     0.83589  0.82925  0.69820  11.00000  0.05368  0.03556  0.05716 =
 -0.00637 -0.01725  0.00718
AFIX 43
H10   2     0.80561  0.84589  0.72568  11.00000 -1.20000
AFIX 0
C11   1     0.84513  0.73501  0.68533  11.00000  0.03934  0.03123  0.03974 =
 0.00205 -0.00221  0.00094
AFIX 43
H11   2     0.81920  0.68677  0.70429  11.00000 -1.20000
AFIX 0
C12   1     0.82255  0.30754  0.61286  11.00000  0.04577  0.03081  0.04579 =
 -0.00861  0.01312  0.00744
AFIX 43
H12   2     0.87130  0.35847  0.61178  11.00000 -1.20000
AFIX 0
C13   1     0.84465  0.22853  0.63852  11.00000  0.06979  0.04133  0.07365 =
 -0.00408  0.01390  0.02308
AFIX 43
H13   2     0.90896  0.22439  0.65479  11.00000 -1.20000
AFIX 0
C14   1     0.77121  0.15376  0.64050  11.00000  0.10371  0.02234  0.10852 =
 0.00627  0.03432  0.01769
AFIX 43
H14   2     0.78503  0.09981  0.65875  11.00000 -1.20000
AFIX 0
C15   1     0.68014  0.15929  0.61607  11.00000  0.06655  0.03836  0.14539 =
 -0.01729  0.03559 -0.00455
AFIX 43
H15   2     0.63127  0.10842  0.61698  11.00000 -1.20000
AFIX 0
C16   1     0.65904  0.23622  0.59070  11.00000  0.04974  0.03668  0.10260 =
 -0.02992  0.02365  0.00352
AFIX 43
H16   2     0.59530  0.23843  0.57393  11.00000 -1.20000
AFIX 0
C17   1     0.72844  0.31299  0.58835  11.00000  0.03213  0.03799  0.05537 =
 -0.02448  0.02002 -0.00314
C18   1     0.70056  0.39561  0.55980  11.00000  0.02116  0.05158  0.03841 =
 -0.01849  0.00505  0.00449
C19   1     0.65610  0.37854  0.51666  11.00000  0.03458  0.08064  0.06024 =
 -0.04470  0.00171  0.01314
AFIX 43
H19   2     0.64632  0.31475  0.50692  11.00000 -1.20000
AFIX 0
C20   1     0.62714  0.45168  0.48891  11.00000  0.03611  0.13010  0.03695 =
 -0.02561 -0.01366  0.03013
AFIX 43
H20   2     0.59905  0.43827  0.46010  11.00000 -1.20000
AFIX 0
C21   1     0.63857  0.54362  0.50258  11.00000  0.04010  0.10313  0.02701 =
 -0.00908 -0.00101  0.03097
AFIX 43
H21   2     0.61734  0.59370  0.48317  11.00000 -1.20000
AFIX 0
C22   1     0.68096  0.56605  0.54465  11.00000  0.02243  0.07489  0.02111 =
 0.00585  0.00573  0.01189
C23   1     0.71389  0.49078  0.57347  11.00000  0.01592  0.04732  0.02330 =
 -0.00530  0.00497  0.00459
C24   1     0.68606  0.66746  0.55746  11.00000  0.02197  0.05233  0.03889 =
 0.02035  0.00580  0.01354
C25   1     0.71762  0.73843  0.52778  11.00000  0.04275  0.08430  0.05671 =
 0.03499  0.01897  0.01394
AFIX 43
H25   2     0.74118  0.72067  0.49923  11.00000 -1.20000
AFIX 0
C26   1     0.71503  0.83503  0.53946  11.00000  0.06201  0.05253  0.09475 =
 0.04950  0.00915  0.00587
AFIX 43
H26   2     0.73681  0.88167  0.51875  11.00000 -1.20000
AFIX 0
C27   1     0.68209  0.86255  0.57963  11.00000  0.04241  0.04924  0.08807 =
 0.02340  0.00329  0.00185
AFIX 43
H27   2     0.68103  0.92814  0.58735  11.00000 -1.20000
AFIX 0
C28   1     0.65017  0.79529  0.60924  11.00000  0.02579  0.03385  0.06960 =
 0.01390 -0.00228  0.00328
AFIX 43
H28   2     0.62625  0.81451  0.63753  11.00000 -1.20000
AFIX 0
C29   1     0.65232  0.69907  0.59841  11.00000  0.02188  0.03293  0.04272 =
 0.01282  0.00094  0.00183
AFIX 43
H29   2     0.63007  0.65371  0.61963  11.00000 -1.20000
AFIX 0
C30   1     1.02825  0.52416  0.72210  11.00000  0.02129  0.04757  0.03624 =
 0.01055 -0.00589 -0.00958
AFIX 137
H30a  2     1.06448  0.52392  0.69374  11.00000 -1.50000
H30b  2     1.07059  0.49023  0.74454  11.00000 -1.50000
H30c  2     1.01753  0.59002  0.73176  11.00000 -1.50000
AFIX 0
C31   1     0.92417  0.47553  0.71635  11.00000  0.01715  0.03277  0.02236 =
 0.00026  0.00134 -0.00139
C32   1     0.90243  0.39564  0.74071  11.00000  0.01778  0.03398  0.02845 =
 0.00558 -0.00386  0.00288
AFIX 43
H32   2     0.95685  0.37416  0.76023  11.00000 -1.20000
AFIX 0
C33   1     0.80805  0.34028  0.74052  11.00000  0.02317  0.02064  0.03235 =
 0.00526  0.00207  0.00218
C34   1     0.81051  0.25276  0.76980  11.00000  0.02802  0.03029  0.05099 =
 0.01687 -0.00216  0.00142
AFIX 137
H34a  2     0.75091  0.25414  0.78969  11.00000 -1.50000
H34b  2     0.87573  0.25187  0.78749  11.00000 -1.50000
H34c  2     0.80648  0.19554  0.75119  11.00000 -1.50000
AFIX 0
C35   1     0.63356  0.30077  0.71962  11.00000  0.02335  0.02504  0.04302 =
 0.01058 -0.00008 -0.00224
AFIX 23
H35a  2     0.60228  0.30805  0.74923  11.00000 -1.20000
H35b  2     0.65565  0.23359  0.71642  11.00000 -1.20000
AFIX 0
C36   1     0.55231  0.32399  0.68402  11.00000  0.01949  0.02260  0.03872 =
 0.00006  0.00260  0.00062
C37   1     0.46481  0.26598  0.67865  11.00000  0.02728  0.02539  0.05675 =
 0.00733 -0.00362 -0.00534
AFIX 43
H37   2     0.45595  0.21180  0.69710  11.00000 -1.20000
AFIX 0
C38   1     0.39110  0.28827  0.64614  11.00000  0.02493  0.03414  0.06033 =
 0.00303 -0.00330 -0.01094
AFIX 43
H38   2     0.33078  0.24960  0.64187  11.00000 -1.20000
AFIX 0
C39   1     0.40626  0.36801  0.61974  11.00000  0.02388  0.03435  0.03796 =
 -0.00254 -0.00429 -0.00038
AFIX 43
H39   2     0.35671  0.38497  0.59713  11.00000 -1.20000
AFIX 0
C40   1     0.49523  0.42207  0.62718  11.00000  0.02187  0.02600  0.02746 =
 -0.00201  0.00214  0.00160
AFIX 43
H40   2     0.50583  0.47668  0.60919  11.00000 -1.20000
AFIX 0
C41   1     0.75405  0.61908  0.78848  11.00000  0.02592  0.03333  0.02776 =
 -0.00010  0.00397  0.00498
AFIX 43
H41   2     0.72634  0.66532  0.76841  11.00000 -1.20000
AFIX 0
C42   1     0.85206  0.63358  0.80870  11.00000  0.03117  0.04427  0.03779 =
 -0.00551  0.00292 -0.00278
AFIX 43
H42   2     0.89014  0.68997  0.80255  11.00000 -1.20000
AFIX 0
C43   1     0.89407  0.56661  0.83756  11.00000  0.03358  0.06517  0.03844 =
 -0.00367 -0.00628  0.00213
AFIX 43
H43   2     0.96050  0.57685  0.85146  11.00000 -1.20000
AFIX 0
C44   1     0.83836  0.48453  0.84597  11.00000  0.04267  0.05854  0.03842 =
 0.01165 -0.00731  0.01462
AFIX 43
H44   2     0.86738  0.43773  0.86541  11.00000 -1.20000
AFIX 0
C45   1     0.74043  0.46960  0.82635  11.00000  0.03337  0.04180  0.03390 =
 0.00758  0.00320  0.00728
AFIX 43
H45   2     0.70306  0.41287  0.83259  11.00000 -1.20000
AFIX 0
C46   1     0.69649  0.53720  0.79755  11.00000  0.02668  0.03264  0.02545 =
 0.00102  0.00535  0.00796
C47   1     0.58687  0.52650  0.78065  11.00000  0.02404  0.02122  0.03301 =
 0.00126  0.00805  0.00373
C48   1     0.51346  0.48907  0.80977  11.00000  0.03302  0.02918  0.03787 =
 0.01057  0.01140  0.00596
AFIX 43
H48   2     0.53627  0.46636  0.83810  11.00000 -1.20000
AFIX 0
C49   1     0.40797  0.48454  0.79804  11.00000  0.02798  0.03355  0.05460 =
 0.01308  0.01683 -0.00079
AFIX 43
H49   2     0.35952  0.45572  0.81737  11.00000 -1.20000
AFIX 0
C50   1     0.37470  0.52238  0.75801  11.00000  0.02004  0.02930  0.04969 =
 0.00227  0.00829  0.00040
AFIX 43
H50   2     0.30202  0.52273  0.75085  11.00000 -1.20000
AFIX 0
C51   1     0.44456  0.56055  0.72735  11.00000  0.01992  0.02019  0.03609 =
 -0.00287  0.00646  0.00156
C52   1     0.55401  0.55800  0.73747  11.00000  0.01896  0.01552  0.03018 =
 -0.00158  0.00607  0.00077
C53   1     0.40064  0.60545  0.68615  11.00000  0.01787  0.02665  0.03240 =
 -0.00834  0.00169  0.00488
C54   1     0.44283  0.68851  0.66892  11.00000  0.01943  0.03215  0.02858 =
 -0.00631  0.00195  0.00320
AFIX 43
H54   2     0.50499  0.71421  0.68194  11.00000 -1.20000
AFIX 0
C55   1     0.39509  0.73465  0.63274  11.00000  0.03251  0.03897  0.03123 =
 0.00102  0.00304  0.00993
AFIX 43
H55   2     0.42501  0.79129  0.62134  11.00000 -1.20000
AFIX 0
C56   1     0.30452  0.69840  0.61341  11.00000  0.03472  0.06100  0.02973 =
 -0.00812 -0.00828  0.01696
AFIX 43
H56   2     0.27163  0.73037  0.58905  11.00000 -1.20000
AFIX 0
C57   1     0.26230  0.61557  0.62973  11.00000  0.02758  0.05671  0.04394 =
 -0.02355 -0.00902  0.00861
AFIX 43
H57   2     0.20041  0.59019  0.61634  11.00000 -1.20000
AFIX 0
C58   1     0.30914  0.56907  0.66541  11.00000  0.02313  0.03492  0.04793 =
 -0.01502  0.00263  0.00096
AFIX 43
H58   2     0.27928  0.51178  0.67612  11.00000 -1.20000
AFIX 0
HKLF 4
 
END
;
# start Validation Reply Form
_vrf_CHEMW03_Complex3c           
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: Regions of diffuse, poorly resolved electron density were observed in the crystalline lattice, but could not be modelled satisfactorily as solvent (toluene or hexane).
This residual electron density was removed using the SQUEEZE routine in PLATON. In all, electron density (125 electrons) pertaining to 2.5 molecules of toluene per unit cell was removed.
This is included in the chemical formula and as a result produces many errors in checkCIF which should be ignored.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_Complex3cprime
_database_code_depnum_ccdc_archive 'CCDC 1470385'
_audit_update_record             
;
2016-03-24 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_audit_creation_date             2016-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H47 Fe N2 O5'
_chemical_formula_sum            'C52 H47 Fe N2 O5'
_chemical_formula_weight         835.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H35 Fe N2 O4'
_chemical_oxdiff_usercomment     '@ 120 K BRML248'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8082(3)
_cell_length_b                   12.0560(4)
_cell_length_c                   15.9552(4)
_cell_angle_alpha                84.253(2)
_cell_angle_beta                 75.270(2)
_cell_angle_gamma                75.487(2)
_cell_volume                     2125.01(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21651
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      76.0410
_cell_measurement_theta_min      3.7820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.1631
_exptl_crystal_size_mid          0.1130
_exptl_crystal_size_min          0.0591
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            52301
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.130
_diffrn_reflns_theta_min         3.790
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega -122.00   -6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -19.0000   90.0000 116

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
  6 omega   87.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
  7 omega   36.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  8 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
  9 omega   94.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00  142.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
 11 omega   66.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   15.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
 13 omega   87.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -120.0000 91

#__ type_ start__ end____ width___ exp.time_
 14 omega   30.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 15 omega   40.00   99.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -90.0000 59

#__ type_ start__ end____ width___ exp.time_
 16 omega   94.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   99.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   60.0000 59

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
 19 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
 20 omega   37.00  142.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000   60.0000 105

#__ type_ start__ end____ width___ exp.time_
 21 omega   40.00   99.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  120.0000 59

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
 23 omega   40.00   99.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
 24 omega   31.00  156.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -15.0000 -150.0000 125

#__ type_ start__ end____ width___ exp.time_
 25 omega   39.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 26 omega   30.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
 27 omega   87.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 28 omega   30.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
 29 omega   30.00  109.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  150.0000 79

#__ type_ start__ end____ width___ exp.time_
 30 omega  -50.00   29.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 31 omega -113.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
 32 omega -113.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
 33 omega   12.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686   77.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
 34 omega   12.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686   77.0000  150.0000 105

#__ type_ start__ end____ width___ exp.time_
 35 omega   12.00  117.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686   77.0000 -120.0000 105

#__ type_ start__ end____ width___ exp.time_
 36 omega   87.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
 37 omega   80.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
 38 omega   83.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 95

#__ type_ start__ end____ width___ exp.time_
 39 omega   83.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 40 omega   80.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
 41 omega   83.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 95

#__ type_ start__ end____ width___ exp.time_
 42 omega   80.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
 43 omega   80.00  149.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
 44 omega   80.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0766771000
_diffrn_orient_matrix_UB_12      0.0124683000
_diffrn_orient_matrix_UB_13      -0.0669120000
_diffrn_orient_matrix_UB_21      0.0159776000
_diffrn_orient_matrix_UB_22      0.1230985000
_diffrn_orient_matrix_UB_23      -0.0238062000
_diffrn_orient_matrix_UB_31      0.1145296000
_diffrn_orient_matrix_UB_32      -0.0462661000
_diffrn_orient_matrix_UB_33      -0.0702750000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8288
_reflns_number_total             8832
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         8832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0879P)²+0.2944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21),
 C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,
 H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.69401(2) 0.77075(2) 0.23560(2) 0.02059(9) Uani 1 1 d . . . . .
O1 O 0.69966(11) 0.81644(11) 0.11495(8) 0.0267(2) Uani 1 1 d . . . . .
O2 O 1.01522(12) 0.36271(12) 0.33528(10) 0.0349(3) Uani 1 1 d . . . . .
O3 O 0.84296(13) 0.30381(13) 0.37112(10) 0.0386(3) Uani 1 1 d . . . . .
O4 O 0.68269(11) 0.92391(10) 0.26199(7) 0.0235(2) Uani 1 1 d . . . . .
O5 O 0.54083(11) 0.74306(10) 0.26727(8) 0.0244(2) Uani 1 1 d . . . . .
N1 N 0.85660(13) 0.65216(12) 0.19277(9) 0.0249(3) Uani 1 1 d . . . . .
N2 N 0.75064(13) 0.71195(12) 0.35240(9) 0.0243(3) Uani 1 1 d . . . . .
C1 C 0.77158(19) 0.89240(19) -0.02572(12) 0.0358(4) Uani 1 1 d . . . . .
H1A H 0.6946 0.8946 -0.0364 0.054 Uiso 1 1 calc GR . . . .
H1B H 0.8339 0.8673 -0.0764 0.054 Uiso 1 1 calc GR . . . .
H1C H 0.7738 0.9676 -0.0124 0.054 Uiso 1 1 calc GR . . . .
C2 C 0.79109(17) 0.81011(16) 0.04971(11) 0.0274(3) Uani 1 1 d . . . . .
C3 C 0.90135(18) 0.73576(17) 0.04756(12) 0.0312(4) Uani 1 1 d . . . . .
H3 H 0.9608 0.7357 -0.0035 0.037 Uiso 1 1 calc R . . . .
C4 C 0.93240(17) 0.65931(16) 0.11607(12) 0.0284(3) Uani 1 1 d . . . . .
C5 C 1.06193(18) 0.58966(18) 0.09569(13) 0.0367(4) Uani 1 1 d . . . . .
H5A H 1.1045 0.6105 0.1333 0.055 Uiso 1 1 calc GR . . . .
H5B H 1.1001 0.6050 0.0364 0.055 Uiso 1 1 calc GR . . . .
H5C H 1.0631 0.5095 0.1045 0.055 Uiso 1 1 calc GR . . . .
C6 C 0.89855(16) 0.57013(15) 0.25970(11) 0.0252(3) Uani 1 1 d . . . . .
H6 H 0.9868 0.5510 0.2454 0.030 Uiso 1 1 calc R . . . .
C7 C 0.85382(16) 0.45607(15) 0.26540(11) 0.0264(3) Uani 1 1 d . . . . .
C8 C 0.71624(17) 0.47919(16) 0.29159(13) 0.0308(4) Uani 1 1 d . . . . .
H8A H 0.6873 0.5120 0.3477 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.6920 0.4085 0.2937 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.6831 0.5316 0.2498 0.046 Uiso 1 1 calc GR . . . .
C9 C 0.8987(2) 0.39602(17) 0.17824(13) 0.0370(4) Uani 1 1 d . . . . .
H9A H 0.8695 0.4466 0.1340 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.8695 0.3275 0.1835 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.9852 0.3764 0.1629 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.91344(16) 0.37150(15) 0.32844(12) 0.0274(3) Uani 1 1 d . . . . .
C11 C 0.8954(2) 0.2133(2) 0.42624(17) 0.0482(6) Uani 1 1 d . . . . .
H11A H 0.9666 0.1655 0.3922 0.072 Uiso 1 1 calc GR . . . .
H11B H 0.8383 0.1680 0.4522 0.072 Uiso 1 1 calc GR . . . .
H11C H 0.9161 0.2463 0.4710 0.072 Uiso 1 1 calc GR . . . .
C12 C 0.85254(16) 0.62962(14) 0.34533(11) 0.0252(3) Uani 1 1 d . . . . .
C13 C 0.91095(17) 0.60200(16) 0.41308(12) 0.0299(4) Uani 1 1 d . . . . .
H13 H 0.9825 0.5459 0.4069 0.036 Uiso 1 1 calc R . . . .
C14 C 0.86049(19) 0.65963(17) 0.48997(12) 0.0326(4) Uani 1 1 d . . . . .
H14 H 0.8981 0.6429 0.5358 0.039 Uiso 1 1 calc R . . . .
C15 C 0.75356(18) 0.74222(16) 0.49741(12) 0.0305(4) Uani 1 1 d . . . . .
H15 H 0.7171 0.7802 0.5488 0.037 Uiso 1 1 calc R . . . .
C16 C 0.70165(17) 0.76740(15) 0.42677(11) 0.0267(3) Uani 1 1 d . . . . .
H16 H 0.6310 0.8243 0.4311 0.032 Uiso 1 1 calc R . . . .
C17 C 0.71575(16) 1.00735(14) 0.20639(11) 0.0243(3) Uani 1 1 d . . . . .
C18 C 0.83887(17) 1.01113(15) 0.17789(12) 0.0277(3) Uani 1 1 d . . . . .
C19 C 0.87266(18) 1.09466(17) 0.11588(13) 0.0341(4) Uani 1 1 d . . . . .
H19 H 0.9538 1.0946 0.0955 0.041 Uiso 1 1 calc R . . . .
C20 C 0.7875(2) 1.17768(18) 0.08412(14) 0.0381(4) Uani 1 1 d . . . . .
H20 H 0.8112 1.2320 0.0421 0.046 Uiso 1 1 calc R . . . .
C21 C 0.66629(19) 1.17858(16) 0.11586(14) 0.0341(4) Uani 1 1 d . . . . .
H21 H 0.6089 1.2362 0.0966 0.041 Uiso 1 1 calc R . . . .
C22 C 0.62860(17) 1.09480(15) 0.17615(12) 0.0271(3) Uani 1 1 d . . . . .
C23 C 0.93418(17) 0.93152(15) 0.21443(13) 0.0298(4) Uani 1 1 d . . . . .
C24 C 0.92022(19) 0.91527(18) 0.30403(14) 0.0359(4) Uani 1 1 d . . . . .
H24 H 0.8478 0.9490 0.3412 0.043 Uiso 1 1 calc R . . . .
C25 C 1.0139(2) 0.8491(2) 0.33795(17) 0.0474(6) Uani 1 1 d . . . . .
H25 H 1.0038 0.8397 0.3977 0.057 Uiso 1 1 calc R . . . .
C26 C 1.1221(2) 0.7969(2) 0.2837(2) 0.0514(6) Uani 1 1 d . . . . .
H26 H 1.1843 0.7525 0.3069 0.062 Uiso 1 1 calc R . . . .
C27 C 1.1367(2) 0.8115(2) 0.1947(2) 0.0491(6) Uani 1 1 d . . . . .
H27 H 1.2088 0.7763 0.1579 0.059 Uiso 1 1 calc R . . . .
C28 C 1.04352(19) 0.87885(18) 0.15999(15) 0.0380(4) Uani 1 1 d . . . . .
H28 H 1.0543 0.8888 0.1002 0.046 Uiso 1 1 calc R . . . .
C29 C 0.49673(16) 1.10105(15) 0.20633(11) 0.0271(3) Uani 1 1 d . . . . .
C30 C 0.4189(2) 1.20418(18) 0.23723(14) 0.0366(4) Uani 1 1 d . . . . .
H30 H 0.4504 1.2663 0.2413 0.044 Uiso 1 1 calc R . . . .
C31 C 0.2955(2) 1.2152(2) 0.26182(14) 0.0424(5) Uani 1 1 d . . . . .
H31 H 0.2448 1.2844 0.2823 0.051 Uiso 1 1 calc R . . . .
C32 C 0.24712(18) 1.1229(2) 0.25586(13) 0.0412(5) Uani 1 1 d . . . . .
H32 H 0.1643 1.1299 0.2725 0.049 Uiso 1 1 calc R . . . .
C33 C 0.32396(19) 1.02035(19) 0.22475(14) 0.0375(4) Uani 1 1 d . . . . .
H33 H 0.2922 0.9584 0.2207 0.045 Uiso 1 1 calc R . . . .
C34 C 0.44788(17) 1.00936(16) 0.19959(12) 0.0299(4) Uani 1 1 d . . . . .
H34 H 0.4983 0.9406 0.1782 0.036 Uiso 1 1 calc R . . . .
C35 C 0.46740(15) 0.67181(14) 0.29152(11) 0.0228(3) Uani 1 1 d . . . . .
C36 C 0.40615(16) 0.66165(14) 0.37958(11) 0.0248(3) Uani 1 1 d . . . . .
C37 C 0.33691(17) 0.58049(16) 0.40537(12) 0.0294(4) Uani 1 1 d . . . . .
H37 H 0.2990 0.5727 0.4636 0.035 Uiso 1 1 calc R . . . .
C38 C 0.32333(19) 0.51081(17) 0.34582(13) 0.0332(4) Uani 1 1 d . . . . .
H38 H 0.2772 0.4567 0.3638 0.040 Uiso 1 1 calc R . . . .
C39 C 0.38009(18) 0.52371(16) 0.25902(12) 0.0303(4) Uani 1 1 d . . . . .
H39 H 0.3699 0.4787 0.2187 0.036 Uiso 1 1 calc R . . . .
C40 C 0.45182(16) 0.60228(15) 0.23068(11) 0.0256(3) Uani 1 1 d . . . . .
C41 C 0.41280(15) 0.73766(15) 0.44497(11) 0.0256(3) Uani 1 1 d . . . . .
C42 C 0.38843(16) 0.85689(16) 0.42974(12) 0.0289(3) Uani 1 1 d . . . . .
H42 H 0.3739 0.8882 0.3767 0.035 Uiso 1 1 calc R . . . .
C43 C 0.38597(18) 0.92850(17) 0.49359(14) 0.0354(4) Uani 1 1 d . . . . .
H43 H 0.3691 1.0075 0.4832 0.042 Uiso 1 1 calc R . . . .
C44 C 0.4086(2) 0.8827(2) 0.57325(13) 0.0395(5) Uani 1 1 d . . . . .
H44 H 0.4068 0.9309 0.6159 0.047 Uiso 1 1 calc R . . . .
C45 C 0.4339(2) 0.7651(2) 0.58820(12) 0.0376(4) Uani 1 1 d . . . . .
H45 H 0.4495 0.7341 0.6410 0.045 Uiso 1 1 calc R . . . .
C46 C 0.43606(18) 0.69307(17) 0.52475(12) 0.0310(4) Uani 1 1 d . . . . .
H46 H 0.4532 0.6141 0.5356 0.037 Uiso 1 1 calc R . . . .
C47 C 0.51434(16) 0.60832(16) 0.13741(11) 0.0272(3) Uani 1 1 d . . . . .
C48 C 0.50392(19) 0.71166(18) 0.08885(13) 0.0337(4) Uani 1 1 d . . . . .
H48 H 0.4580 0.7794 0.1150 0.040 Uiso 1 1 calc R . . . .
C49 C 0.5622(2) 0.7135(2) 0.00130(14) 0.0444(5) Uani 1 1 d . . . . .
H49 H 0.5552 0.7826 -0.0308 0.053 Uiso 1 1 calc R . . . .
C50 C 0.6307(2) 0.6130(3) -0.03840(14) 0.0478(6) Uani 1 1 d . . . . .
H50 H 0.6705 0.6150 -0.0967 0.057 Uiso 1 1 calc R . . . .
C51 C 0.63976(19) 0.5100(2) 0.00891(14) 0.0443(5) Uani 1 1 d . . . . .
H51 H 0.6840 0.4423 -0.0179 0.053 Uiso 1 1 calc R . . . .
C52 C 0.58276(18) 0.50748(19) 0.09642(13) 0.0348(4) Uani 1 1 d . . . . .
H52 H 0.5901 0.4381 0.1281 0.042 Uiso 1 1 calc R . . . .


_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 O1 1.9376(12) . ?
Fe1 O4 1.8995(12) . ?
Fe1 O5 1.8554(12) . ?
Fe1 N1 2.0856(15) . ?
Fe1 N2 2.1341(14) . ?
O1 C2 1.288(2) . ?
O2 C10 1.212(2) . ?
O3 C10 1.328(2) . ?
O3 C11 1.447(2) . ?
O4 C17 1.339(2) . ?
O5 C35 1.333(2) . ?
N1 C4 1.329(2) . ?
N1 C6 1.475(2) . ?
N2 C12 1.342(2) . ?
N2 C16 1.344(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.508(2) . ?
C2 C3 1.378(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.418(3) . ?
C4 C5 1.519(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6 0.9800 . ?
C6 C7 1.579(2) . ?
C6 C12 1.516(2) . ?
C7 C8 1.531(2) . ?
C7 C9 1.541(3) . ?
C7 C10 1.530(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.395(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.420(3) . ?
C17 C22 1.418(2) . ?
C18 C19 1.398(3) . ?
C18 C23 1.486(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(3) . ?
C22 C29 1.493(3) . ?
C23 C24 1.396(3) . ?
C23 C28 1.398(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.396(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(3) . ?
C29 C34 1.393(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.393(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.416(2) . ?
C35 C40 1.418(2) . ?
C36 C37 1.394(2) . ?
C36 C41 1.484(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.393(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.393(3) . ?
C40 C47 1.487(2) . ?
C41 C42 1.402(3) . ?
C41 C46 1.397(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.390(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.396(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.383(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.390(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.395(3) . ?
C47 C52 1.399(3) . ?
C48 H48 0.9300 . ?
C48 C49 1.392(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.382(4) . ?
C51 H51 0.9300 . ?
C51 C52 1.388(3) . ?
C52 H52 0.9300 . ?

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
O1 Fe1 N1 87.39(6) . . ?
O1 Fe1 N2 160.97(6) . . ?
O4 Fe1 O1 90.78(5) . . ?
O4 Fe1 N1 123.84(5) . . ?
O4 Fe1 N2 89.40(5) . . ?
O5 Fe1 O1 98.74(5) . . ?
O5 Fe1 O4 108.51(5) . . ?
O5 Fe1 N1 127.24(6) . . ?
O5 Fe1 N2 99.23(5) . . ?
N1 Fe1 N2 76.77(6) . . ?
C2 O1 Fe1 129.67(12) . . ?
C10 O3 C11 116.26(16) . . ?
C17 O4 Fe1 126.95(11) . . ?
C35 O5 Fe1 151.21(11) . . ?
C4 N1 Fe1 124.46(12) . . ?
C4 N1 C6 118.67(15) . . ?
C6 N1 Fe1 115.65(11) . . ?
C12 N2 Fe1 116.82(11) . . ?
C12 N2 C16 119.71(15) . . ?
C16 N2 Fe1 122.33(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 C1 115.55(17) . . ?
O1 C2 C3 123.62(16) . . ?
C3 C2 C1 120.82(17) . . ?
C2 C3 H3 117.0 . . ?
C2 C3 C4 125.93(17) . . ?
C4 C3 H3 117.0 . . ?
N1 C4 C3 123.15(17) . . ?
N1 C4 C5 122.64(17) . . ?
C3 C4 C5 114.16(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6 108.8 . . ?
N1 C6 C7 111.87(13) . . ?
N1 C6 C12 107.44(14) . . ?
C7 C6 H6 108.8 . . ?
C12 C6 H6 108.8 . . ?
C12 C6 C7 111.06(14) . . ?
C8 C7 C6 111.53(14) . . ?
C8 C7 C9 108.57(15) . . ?
C9 C7 C6 111.37(15) . . ?
C10 C7 C6 108.01(14) . . ?
C10 C7 C8 112.56(15) . . ?
C10 C7 C9 104.61(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 O3 123.77(17) . . ?
O2 C10 C7 124.24(17) . . ?
O3 C10 C7 111.87(15) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C6 115.58(15) . . ?
N2 C12 C13 121.34(16) . . ?
C13 C12 C6 123.08(16) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.94(17) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.22(16) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.86(17) . . ?
C16 C15 H15 120.6 . . ?
N2 C16 C15 121.88(17) . . ?
N2 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
O4 C17 C18 120.50(15) . . ?
O4 C17 C22 120.81(16) . . ?
C22 C17 C18 118.67(15) . . ?
C17 C18 C23 122.14(16) . . ?
C19 C18 C17 119.77(17) . . ?
C19 C18 C23 118.04(17) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.25(18) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.11(18) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.55(18) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C29 122.29(16) . . ?
C21 C22 C17 119.45(17) . . ?
C21 C22 C29 118.26(16) . . ?
C24 C23 C18 120.60(18) . . ?
C24 C23 C28 118.64(19) . . ?
C28 C23 C18 120.55(18) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.5(2) . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C22 119.12(17) . . ?
C34 C29 C22 121.97(17) . . ?
C34 C29 C30 118.79(18) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(2) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.1(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.27(19) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.7(2) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.23(19) . . ?
C33 C34 H34 119.9 . . ?
O5 C35 C36 120.29(15) . . ?
O5 C35 C40 120.99(15) . . ?
C36 C35 C40 118.69(15) . . ?
C35 C36 C41 120.93(15) . . ?
C37 C36 C35 119.80(16) . . ?
C37 C36 C41 119.26(16) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.43(17) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.63(17) . . ?
C39 C38 H38 120.7 . . ?
C38 C39 H39 119.1 . . ?
C38 C39 C40 121.80(16) . . ?
C40 C39 H39 119.1 . . ?
C35 C40 C47 121.28(16) . . ?
C39 C40 C35 119.57(16) . . ?
C39 C40 C47 119.11(16) . . ?
C42 C41 C36 120.29(16) . . ?
C46 C41 C36 121.01(16) . . ?
C46 C41 C42 118.58(16) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.24(18) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.53(19) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.39(18) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.37(19) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.87(18) . . ?
C45 C46 H46 119.6 . . ?
C48 C47 C40 121.73(17) . . ?
C48 C47 C52 118.92(18) . . ?
C52 C47 C40 119.33(17) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(2) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.5(2) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.8(2) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(2) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 119.7 . . ?
C51 C52 C47 120.7(2) . . ?
C51 C52 H52 119.7 . . ?

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
Fe1 O1 C2 C1 -156.69(13) . . . . ?
Fe1 O1 C2 C3 22.0(3) . . . . ?
Fe1 O4 C17 C18 -78.68(18) . . . . ?
Fe1 O4 C17 C22 102.56(17) . . . . ?
Fe1 O5 C35 C36 101.7(2) . . . . ?
Fe1 O5 C35 C40 -76.3(3) . . . . ?
Fe1 N1 C4 C3 -12.8(3) . . . . ?
Fe1 N1 C4 C5 164.47(14) . . . . ?
Fe1 N1 C6 C7 92.16(14) . . . . ?
Fe1 N1 C6 C12 -29.98(16) . . . . ?
Fe1 N2 C12 C6 -13.50(18) . . . . ?
Fe1 N2 C12 C13 166.43(13) . . . . ?
Fe1 N2 C16 C15 -167.34(13) . . . . ?
O1 Fe1 O4 C17 -21.38(14) . . . . ?
O1 Fe1 O5 C35 111.4(2) . . . . ?
O1 C2 C3 C4 -2.4(3) . . . . ?
O4 Fe1 O5 C35 -154.8(2) . . . . ?
O4 C17 C18 C19 176.14(16) . . . . ?
O4 C17 C18 C23 -6.4(3) . . . . ?
O4 C17 C22 C21 -177.86(16) . . . . ?
O4 C17 C22 C29 2.1(3) . . . . ?
O5 Fe1 O4 C17 -120.87(13) . . . . ?
O5 C35 C36 C37 -175.04(16) . . . . ?
O5 C35 C36 C41 6.0(2) . . . . ?
O5 C35 C40 C39 176.15(16) . . . . ?
O5 C35 C40 C47 -1.5(2) . . . . ?
N1 Fe1 O4 C17 66.01(15) . . . . ?
N1 Fe1 O5 C35 18.0(2) . . . . ?
N1 C6 C7 C8 -62.31(19) . . . . ?
N1 C6 C7 C9 59.16(19) . . . . ?
N1 C6 C7 C10 173.49(14) . . . . ?
N1 C6 C12 N2 27.6(2) . . . . ?
N1 C6 C12 C13 -152.33(16) . . . . ?
N2 Fe1 O4 C17 139.60(14) . . . . ?
N2 Fe1 O5 C35 -62.4(2) . . . . ?
N2 C12 C13 C14 1.4(3) . . . . ?
C1 C2 C3 C4 176.26(18) . . . . ?
C2 C3 C4 N1 -1.1(3) . . . . ?
C2 C3 C4 C5 -178.58(18) . . . . ?
C4 N1 C6 C7 -99.88(18) . . . . ?
C4 N1 C6 C12 137.99(16) . . . . ?
C6 N1 C4 C3 -179.59(16) . . . . ?
C6 N1 C4 C5 -2.4(3) . . . . ?
C6 C7 C10 O2 -36.1(2) . . . . ?
C6 C7 C10 O3 147.77(16) . . . . ?
C6 C12 C13 C14 -178.63(16) . . . . ?
C7 C6 C12 N2 -95.04(17) . . . . ?
C7 C6 C12 C13 85.0(2) . . . . ?
C8 C7 C10 O2 -159.68(18) . . . . ?
C8 C7 C10 O3 24.2(2) . . . . ?
C9 C7 C10 O2 82.6(2) . . . . ?
C9 C7 C10 O3 -93.50(18) . . . . ?
C11 O3 C10 O2 -1.9(3) . . . . ?
C11 O3 C10 C7 174.21(18) . . . . ?
C12 N2 C16 C15 0.1(3) . . . . ?
C12 C6 C7 C8 57.73(18) . . . . ?
C12 C6 C7 C9 179.19(15) . . . . ?
C12 C6 C7 C10 -66.47(18) . . . . ?
C12 C13 C14 C15 0.4(3) . . . . ?
C13 C14 C15 C16 -1.8(3) . . . . ?
C14 C15 C16 N2 1.7(3) . . . . ?
C16 N2 C12 C6 178.40(15) . . . . ?
C16 N2 C12 C13 -1.7(2) . . . . ?
C17 C18 C19 C20 2.9(3) . . . . ?
C17 C18 C23 C24 -49.1(2) . . . . ?
C17 C18 C23 C28 136.21(19) . . . . ?
C17 C22 C29 C30 128.75(19) . . . . ?
C17 C22 C29 C34 -55.4(2) . . . . ?
C18 C17 C22 C21 3.4(3) . . . . ?
C18 C17 C22 C29 -176.72(16) . . . . ?
C18 C19 C20 C21 1.1(3) . . . . ?
C18 C23 C24 C25 -174.09(18) . . . . ?
C18 C23 C28 C27 174.77(18) . . . . ?
C19 C18 C23 C24 128.4(2) . . . . ?
C19 C18 C23 C28 -46.3(3) . . . . ?
C19 C20 C21 C22 -2.9(3) . . . . ?
C20 C21 C22 C17 0.6(3) . . . . ?
C20 C21 C22 C29 -179.32(19) . . . . ?
C21 C22 C29 C30 -51.3(2) . . . . ?
C21 C22 C29 C34 124.6(2) . . . . ?
C22 C17 C18 C19 -5.1(3) . . . . ?
C22 C17 C18 C23 172.41(16) . . . . ?
C22 C29 C30 C31 176.80(18) . . . . ?
C22 C29 C34 C33 -177.02(17) . . . . ?
C23 C18 C19 C20 -174.70(19) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C23 C28 C27 0.0(3) . . . . ?
C24 C25 C26 C27 0.2(3) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C26 C27 C28 C23 -0.6(3) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
C29 C30 C31 C32 -0.1(3) . . . . ?
C30 C29 C34 C33 -1.1(3) . . . . ?
C30 C31 C32 C33 -0.3(3) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C29 0.8(3) . . . . ?
C34 C29 C30 C31 0.8(3) . . . . ?
C35 C36 C37 C38 -2.0(3) . . . . ?
C35 C36 C41 C42 50.8(2) . . . . ?
C35 C36 C41 C46 -133.10(18) . . . . ?
C35 C40 C47 C48 -54.7(2) . . . . ?
C35 C40 C47 C52 127.12(18) . . . . ?
C36 C35 C40 C39 -1.9(2) . . . . ?
C36 C35 C40 C47 -179.55(15) . . . . ?
C36 C37 C38 C39 -0.3(3) . . . . ?
C36 C41 C42 C43 175.25(17) . . . . ?
C36 C41 C46 C45 -175.44(17) . . . . ?
C37 C36 C41 C42 -128.14(19) . . . . ?
C37 C36 C41 C46 47.9(3) . . . . ?
C37 C38 C39 C40 1.4(3) . . . . ?
C38 C39 C40 C35 -0.3(3) . . . . ?
C38 C39 C40 C47 177.38(18) . . . . ?
C39 C40 C47 C48 127.63(19) . . . . ?
C39 C40 C47 C52 -50.6(2) . . . . ?
C40 C35 C36 C37 3.0(2) . . . . ?
C40 C35 C36 C41 -175.95(16) . . . . ?
C40 C47 C48 C49 -178.91(17) . . . . ?
C40 C47 C52 C51 178.42(17) . . . . ?
C41 C36 C37 C38 177.02(18) . . . . ?
C41 C42 C43 C44 0.5(3) . . . . ?
C42 C41 C46 C45 0.7(3) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C43 C44 C45 C46 -0.3(3) . . . . ?
C44 C45 C46 C41 -0.1(3) . . . . ?
C46 C41 C42 C43 -0.9(3) . . . . ?
C47 C48 C49 C50 0.1(3) . . . . ?
C48 C47 C52 C51 0.2(3) . . . . ?
C48 C49 C50 C51 1.0(3) . . . . ?
C49 C50 C51 C52 -1.5(3) . . . . ?
C50 C51 C52 C47 0.9(3) . . . . ?
C52 C47 C48 C49 -0.7(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
5 -1 5 0.0295 5.0000 -1.0000 4.9999 -0.7304 -0.1622 0.2675
-5 1 -5 0.0295 -5.0000 1.0000 -4.9999 0.7304 0.1622 -0.2675
0 0 -1 0.0464 0.0000 -0.0000 -1.0000 0.0669 0.0238 0.0703
-3 5 5 0.0448 -3.0000 5.0001 5.0001 -0.0422 0.4485 -0.9263
2 5 -1 0.0689 2.0000 5.0000 -1.0000 -0.0241 0.6712 0.0680
4 1 -5 0.0518 4.0000 0.9999 -5.0000 0.0403 0.3060 0.7632
3 -5 -4 0.0660 3.0000 -5.0001 -4.0001 -0.0247 -0.4723 0.8560
-3 -5 2 0.0820 -3.0000 -5.0000 2.0000 0.0339 -0.7110 -0.2528
-1 -5 -1 0.0814 -1.0000 -5.0000 -1.0000 0.0813 -0.6077 0.1871
-4 2 5 0.0443 -4.0000 2.0001 5.0001 -0.0029 0.0633 -0.9020
-5 -4 -4 0.0677 -5.0000 -4.0000 -4.0000 0.6012 -0.4771 -0.1065
-1 -3 -5 0.0591 -1.0000 -3.0000 -5.0000 0.3738 -0.2662 0.3756
1 3 5 0.0636 1.0000 3.0000 5.0000 -0.3738 0.2662 -0.3756
2 -4 5 0.0575 2.0000 -4.0000 4.9999 -0.5378 -0.5795 0.0627
-1 -1 5 0.0580 -1.0000 -1.0000 5.0000 -0.2703 -0.2581 -0.4196

_olex2_submission_special_instructions 'No special instructions were received'
