# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1478297'
_audit_update_record             
;
2016-05-05 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_audit_creation_date             2016-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'C12 H30 Cl2 Fe N4'
_chemical_formula_moiety         'C12 H30 Cl2 Fe N4'
_chemical_formula_sum            'C12 H30 Cl2 Fe N4'
_chemical_formula_weight         357.15
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.884(3)
_cell_length_b                   7.9168(16)
_cell_length_c                   14.972(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.91(3)
_cell_angle_gamma                90
_cell_volume                     1704.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4088
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11668
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.816
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Pt135 CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Mircostar Rotating anode'
_diffrn_measurement_device_type  'Rotating anode'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus rotating anode'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1497
_reflns_number_total             1951
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1951
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      0.891
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1245
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C9(H9A,H9B)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_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 0.5000 0.54120(6) 0.2500 0.01618(19) Uani 1 2 d S T P . .
Cl2 Cl 0.43669(5) 0.36375(8) 0.34977(4) 0.0203(2) Uani 1 1 d . . . . .
N1 N 0.64491(16) 0.5257(3) 0.35353(16) 0.0204(5) Uani 1 1 d . . . . .
N2 N 0.49826(16) 0.7770(3) 0.34704(17) 0.0234(5) Uani 1 1 d . . . . .
C3 C 0.6351(2) 0.6183(3) 0.4359(2) 0.0246(6) Uani 1 1 d . . . . .
H3A H 0.6970 0.6305 0.4801 0.029 Uiso 1 1 calc R . . . .
H3B H 0.5949 0.5530 0.4668 0.029 Uiso 1 1 calc R . . . .
C4 C 0.4760(2) 0.9293(3) 0.2888(2) 0.0286(7) Uani 1 1 d . . . . .
H4A H 0.4953 1.0308 0.3277 0.034 Uiso 1 1 calc R . . . .
H4B H 0.4079 0.9356 0.2623 0.034 Uiso 1 1 calc R . . . .
C6 C 0.6702(2) 0.3492(4) 0.3805(2) 0.0251(6) Uani 1 1 d . . . . .
H6A H 0.6212 0.2975 0.4043 0.038 Uiso 1 1 calc GR . . . .
H6B H 0.7290 0.3471 0.4286 0.038 Uiso 1 1 calc GR . . . .
H6C H 0.6772 0.2857 0.3265 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.7198(2) 0.5976(4) 0.3181(2) 0.0267(7) Uani 1 1 d . . . . .
H7A H 0.7275 0.5300 0.2657 0.040 Uiso 1 1 calc GR . . . .
H7B H 0.7780 0.5969 0.3671 0.040 Uiso 1 1 calc GR . . . .
H7C H 0.7040 0.7140 0.2977 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.4310(2) 0.7646(4) 0.4043(2) 0.0277(7) Uani 1 1 d . . . . .
H8A H 0.3688 0.7418 0.3645 0.042 Uiso 1 1 calc GR . . . .
H8B H 0.4302 0.8712 0.4374 0.042 Uiso 1 1 calc GR . . . .
H8C H 0.4495 0.6725 0.4491 0.042 Uiso 1 1 calc GR . . . .
C9 C 0.5932(2) 0.7916(4) 0.4103(2) 0.0277(7) Uani 1 1 d . . . . .
H9A H 0.5899 0.8528 0.4670 0.033 Uiso 1 1 calc R . . . .
H9B H 0.6334 0.8572 0.3797 0.033 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 Cl2 2.4119(8) . ?
Fe1 Cl2 2.4119(8) 2_655 ?
Fe1 N1 2.313(2) . ?
Fe1 N1 2.313(2) 2_655 ?
Fe1 N2 2.370(2) . ?
Fe1 N2 2.370(2) 2_655 ?
N1 C3 1.474(4) . ?
N1 C6 1.476(3) . ?
N1 C7 1.468(3) . ?
N2 C4 1.475(4) . ?
N2 C8 1.479(4) . ?
N2 C9 1.490(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C9 1.515(4) . ?
C4 C4 1.514(6) 2_655 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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
Cl2 Fe1 Cl2 108.75(4) 2_655 . ?
N1 Fe1 Cl2 86.48(6) 2_655 . ?
N1 Fe1 Cl2 86.48(6) . 2_655 ?
N1 Fe1 Cl2 89.97(6) . . ?
N1 Fe1 Cl2 89.97(6) 2_655 2_655 ?
N1 Fe1 N1 173.91(11) . 2_655 ?
N1 Fe1 N2 77.67(8) 2_655 2_655 ?
N1 Fe1 N2 107.30(8) . 2_655 ?
N1 Fe1 N2 77.67(8) . . ?
N1 Fe1 N2 107.30(8) 2_655 . ?
N2 Fe1 Cl2 90.66(6) . . ?
N2 Fe1 Cl2 154.99(6) . 2_655 ?
N2 Fe1 Cl2 154.99(6) 2_655 . ?
N2 Fe1 Cl2 90.66(6) 2_655 2_655 ?
N2 Fe1 N2 76.05(12) . 2_655 ?
C3 N1 Fe1 104.97(17) . . ?
C3 N1 C6 108.4(2) . . ?
C6 N1 Fe1 111.23(17) . . ?
C7 N1 Fe1 113.65(18) . . ?
C7 N1 C3 110.9(2) . . ?
C7 N1 C6 107.6(2) . . ?
C4 N2 Fe1 108.55(17) . . ?
C4 N2 C8 108.3(2) . . ?
C4 N2 C9 110.1(2) . . ?
C8 N2 Fe1 114.78(17) . . ?
C8 N2 C9 108.0(2) . . ?
C9 N2 Fe1 107.01(16) . . ?
N1 C3 H3A 109.4 . . ?
N1 C3 H3B 109.4 . . ?
N1 C3 C9 111.2(2) . . ?
H3A C3 H3B 108.0 . . ?
C9 C3 H3A 109.4 . . ?
C9 C3 H3B 109.4 . . ?
N2 C4 C4 112.0(2) . 2_655 ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C4 C4 H4A 109.2 2_655 . ?
C4 C4 H4B 109.2 2_655 . ?
H4A C4 H4B 107.9 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 C3 110.6(2) . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?

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
Fe1 N1 C3 C9 -51.3(2) . . . . ?
Fe1 N2 C4 C4 -40.1(3) . . . 2_655 ?
Fe1 N2 C9 C3 -35.4(3) . . . . ?
N1 C3 C9 N2 61.5(3) . . . . ?
C4 N2 C9 C3 -153.2(2) . . . . ?
C6 N1 C3 C9 -170.2(2) . . . . ?
C7 N1 C3 C9 71.9(3) . . . . ?
C8 N2 C4 C4 -165.3(3) . . . 2_655 ?
C8 N2 C9 C3 88.7(3) . . . . ?
C9 N2 C4 C4 76.8(3) . . . 2_655 ?

_olex2_submission_special_instructions 'No special instructions were received'

_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1478298'
_audit_update_record             
;
2016-05-05 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_audit_creation_date             2016-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'C14 H32 Cl Fe N4, 3(C2 H3 N), Cl'
_chemical_formula_moiety         'C14 H32 Cl Fe N4, 3(C2 H3 N), Cl'
_chemical_formula_sum            'C20 H41 Cl2 Fe N7'
_chemical_formula_weight         506.35
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   8.4114(17)
_cell_length_b                   13.145(3)
_cell_length_c                   13.243(3)
_cell_angle_alpha                65.49(3)
_cell_angle_beta                 81.50(3)
_cell_angle_gamma                81.42(3)
_cell_volume                     1311.5(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8577
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.83
_cell_measurement_theta_min      3.67
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1286 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.5017.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.788
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8897
_diffrn_reflns_point_group_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.864
_diffrn_reflns_theta_min         1.698
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker Pt135 CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.788
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_device       'Bruker Mircostar Rotating anode'
_diffrn_measurement_device_type  'Rotating anode'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus rotating anode'
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4029
_reflns_number_total             4071
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.206
_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)+3.2784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1240
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  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), C42A(H42A,H42B), C41(H41A,H41B), C15(H15A,H15B), C18(H18A,H18B),
 C20(H20A,H20B), C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C30(H30A,H30B)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C27(H27A,H27B,H27C), C9(H9A,H9B,H9C), C11(H11A,H11B,
 H11C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C2(H2A,H2B,H2C)
;
_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 0.33964(6) 0.29752(4) 0.32995(4) 0.01747(18) Uani 1 1 d . . . . .
Cl2 Cl 0.20006(10) 0.15038(6) 0.41371(6) 0.0175(2) Uani 1 1 d . . . . .
N4 N 0.4466(3) 0.2846(2) 0.4830(2) 0.0176(6) Uani 1 1 d . . . . .
N5 N 0.2736(3) 0.3531(2) 0.1528(2) 0.0165(6) Uani 1 1 d . . . . .
C7 C 0.2716(4) 0.4758(3) 0.0829(3) 0.0179(7) Uani 1 1 d . . . . .
H7A H 0.2425 0.4894 0.0083 0.021 Uiso 1 1 calc R . . . .
H7B H 0.3830 0.4967 0.0730 0.021 Uiso 1 1 calc R . . . .
N8 N 0.5778(3) 0.2320(2) 0.2657(2) 0.0170(6) Uani 1 1 d . . . . .
C42A C 0.7381(4) 0.2312(3) 0.4142(3) 0.0252(8) Uani 1 1 d . . . . .
H42A H 0.8497 0.2392 0.4233 0.030 Uiso 1 1 calc R . . . .
H42B H 0.7177 0.1517 0.4582 0.030 Uiso 1 1 calc R . . . .
C41 C 0.3358(5) 0.3735(3) 0.5148(3) 0.0218(7) Uani 1 1 d . . . . .
H41A H 0.3896 0.3920 0.5658 0.026 Uiso 1 1 calc R . . . .
H41B H 0.2343 0.3412 0.5555 0.026 Uiso 1 1 calc R . . . .
N14 N 0.2144(3) 0.4619(2) 0.3311(2) 0.0147(6) Uani 1 1 d . . . . .
C15 C 0.2155(4) 0.5648(3) 0.2248(3) 0.0182(7) Uani 1 1 d . . . . .
H15A H 0.3276 0.5860 0.2033 0.022 Uiso 1 1 calc R . . . .
H15B H 0.1487 0.6267 0.2397 0.022 Uiso 1 1 calc R . . . .
C18 C 0.5718(5) 0.2816(3) 0.1421(3) 0.0245(8) Uani 1 1 d . . . . .
H18A H 0.6513 0.2372 0.1096 0.029 Uiso 1 1 calc R . . . .
H18B H 0.6037 0.3591 0.1109 0.029 Uiso 1 1 calc R . . . .
C20 C 0.4071(5) 0.2847(3) 0.1078(3) 0.0240(8) Uani 1 1 d . . . . .
H20A H 0.3781 0.2068 0.1350 0.029 Uiso 1 1 calc R . . . .
H20B H 0.4124 0.3175 0.0254 0.029 Uiso 1 1 calc R . . . .
C22 C 0.6172(4) 0.3070(3) 0.4612(3) 0.0232(8) Uani 1 1 d . . . . .
H22A H 0.6541 0.2997 0.5317 0.028 Uiso 1 1 calc R . . . .
H22B H 0.6237 0.3862 0.4077 0.028 Uiso 1 1 calc R . . . .
C23 C 0.7242(4) 0.2604(3) 0.2922(3) 0.0241(8) Uani 1 1 d . . . . .
H23A H 0.7308 0.3422 0.2507 0.029 Uiso 1 1 calc R . . . .
H23B H 0.8188 0.2218 0.2640 0.029 Uiso 1 1 calc R . . . .
C25 C 0.1558(4) 0.5575(3) 0.1262(3) 0.0182(7) Uani 1 1 d . . . . .
H25A H 0.1467 0.6333 0.0652 0.022 Uiso 1 1 calc R . . . .
H25B H 0.0469 0.5308 0.1480 0.022 Uiso 1 1 calc R . . . .
C30 C 0.2943(4) 0.4824(3) 0.4129(3) 0.0201(7) Uani 1 1 d . . . . .
H30A H 0.2220 0.5354 0.4386 0.024 Uiso 1 1 calc R . . . .
H30B H 0.3948 0.5180 0.3756 0.024 Uiso 1 1 calc R . . . .
Cl1 Cl 0.66584(10) 0.56730(7) 0.20004(7) 0.0231(2) Uani 1 1 d . . . . .
C35 C 0.0427(4) 0.4501(3) 0.3704(3) 0.0204(7) Uani 1 1 d . . . . .
H35A H -0.0111 0.4379 0.3161 0.031 Uiso 1 1 calc GR . . . .
H35B H -0.0080 0.5186 0.3788 0.031 Uiso 1 1 calc GR . . . .
H35C H 0.0326 0.3858 0.4425 0.031 Uiso 1 1 calc GR . . . .
C27 C 0.5962(4) 0.1068(3) 0.3065(3) 0.0206(7) Uani 1 1 d . . . . .
H27A H 0.6000 0.0732 0.3875 0.031 Uiso 1 1 calc GR . . . .
H27B H 0.6965 0.0829 0.2708 0.031 Uiso 1 1 calc GR . . . .
H27C H 0.5042 0.0824 0.2878 0.031 Uiso 1 1 calc GR . . . .
C9 C 0.1166(5) 0.3258(3) 0.1425(3) 0.0263(8) Uani 1 1 d . . . . .
H9A H 0.1081 0.2453 0.1852 0.039 Uiso 1 1 calc GR . . . .
H9B H 0.1053 0.3452 0.0639 0.039 Uiso 1 1 calc GR . . . .
H9C H 0.0309 0.3686 0.1715 0.039 Uiso 1 1 calc GR . . . .
C11 C 0.4429(5) 0.1744(3) 0.5788(3) 0.0259(8) Uani 1 1 d . . . . .
H11A H 0.3314 0.1547 0.6001 0.039 Uiso 1 1 calc GR . . . .
H11B H 0.4856 0.1785 0.6418 0.039 Uiso 1 1 calc GR . . . .
H11C H 0.5094 0.1170 0.5579 0.039 Uiso 1 1 calc GR . . . .
C43 C 0.0457(4) 0.8599(3) 0.3391(3) 0.0236(8) Uani 1 1 d . . . . .
N2 N 0.0334(5) 0.7733(3) 0.3432(3) 0.0364(8) Uani 1 1 d . . . . .
C3 C 0.6072(5) 0.0718(3) 0.8737(3) 0.0245(8) Uani 1 1 d . . . . .
N21 N 0.5842(5) -0.0014(3) 0.8567(3) 0.0366(8) Uani 1 1 d . . . . .
C6 C 0.0614(5) 0.9691(3) 0.3343(3) 0.0264(8) Uani 1 1 d . . . . .
H6A H -0.0040 0.9793 0.3977 0.040 Uiso 1 1 calc GR . . . .
H6B H 0.0240 1.0268 0.2646 0.040 Uiso 1 1 calc GR . . . .
H6C H 0.1749 0.9757 0.3373 0.040 Uiso 1 1 calc GR . . . .
C8 C 0.6358(5) 0.1654(3) 0.8949(4) 0.0351(9) Uani 1 1 d . . . . .
H8A H 0.7442 0.1874 0.8623 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.6275 0.1443 0.9756 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.5553 0.2285 0.8615 0.053 Uiso 1 1 calc GR . . . .
N1 N 1.0429(5) 0.8864(3) -0.0633(3) 0.0435(9) Uani 1 1 d . . . . .
C1 C 0.9482(5) 0.8617(3) 0.0105(3) 0.0301(9) Uani 1 1 d . . . . .
C2 C 0.8313(5) 0.8296(4) 0.1052(4) 0.0347(9) Uani 1 1 d . . . . .
H2A H 0.7417 0.8890 0.0935 0.052 Uiso 1 1 calc GR . . . .
H2B H 0.8817 0.8182 0.1718 0.052 Uiso 1 1 calc GR . . . .
H2C H 0.7904 0.7596 0.1154 0.052 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 Cl2 2.2050(12) . ?
Fe1 N4 2.270(3) . ?
Fe1 N5 2.279(3) . ?
Fe1 N8 2.251(3) . ?
Fe1 N14 2.263(3) . ?
N4 C41 1.543(5) . ?
N4 C22 1.471(4) . ?
N4 C11 1.479(4) . ?
N5 C7 1.489(4) . ?
N5 C20 1.539(5) . ?
N5 C9 1.458(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C25 1.569(5) . ?
N8 C18 1.496(4) . ?
N8 C23 1.466(5) . ?
N8 C27 1.495(4) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
C42A C22 1.562(6) . ?
C42A C23 1.517(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C30 1.543(5) . ?
N14 C15 1.494(4) . ?
N14 C30 1.486(4) . ?
N14 C35 1.469(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C25 1.509(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C20 1.510(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C43 N2 1.137(5) . ?
C43 C6 1.435(5) . ?
C3 N21 1.124(5) . ?
C3 C8 1.430(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N1 C1 1.131(6) . ?
C1 C2 1.428(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 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
Cl2 Fe1 N4 97.09(8) . . ?
Cl2 Fe1 N5 99.12(8) . . ?
Cl2 Fe1 N8 105.13(8) . . ?
Cl2 Fe1 N14 116.07(8) . . ?
N4 Fe1 N5 163.79(10) . . ?
N8 Fe1 N4 91.32(11) . . ?
N8 Fe1 N5 84.42(11) . . ?
N8 Fe1 N14 138.81(10) . . ?
N14 Fe1 N4 84.05(10) . . ?
N14 Fe1 N5 88.88(10) . . ?
C41 N4 Fe1 101.98(18) . . ?
C22 N4 Fe1 113.3(2) . . ?
C22 N4 C41 112.4(3) . . ?
C22 N4 C11 104.7(3) . . ?
C11 N4 Fe1 115.6(2) . . ?
C11 N4 C41 109.1(3) . . ?
C7 N5 Fe1 115.36(19) . . ?
C7 N5 C20 111.8(2) . . ?
C20 N5 Fe1 100.98(19) . . ?
C9 N5 Fe1 115.9(2) . . ?
C9 N5 C7 103.9(3) . . ?
C9 N5 C20 109.0(3) . . ?
N5 C7 H7A 107.9 . . ?
N5 C7 H7B 107.9 . . ?
N5 C7 C25 117.7(3) . . ?
H7A C7 H7B 107.2 . . ?
C25 C7 H7A 107.9 . . ?
C25 C7 H7B 107.9 . . ?
C18 N8 Fe1 103.9(2) . . ?
C23 N8 Fe1 116.9(2) . . ?
C23 N8 C18 109.6(3) . . ?
C23 N8 C27 105.3(3) . . ?
C27 N8 Fe1 112.4(2) . . ?
C27 N8 C18 108.6(3) . . ?
H42A C42A H42B 107.8 . . ?
C22 C42A H42A 109.0 . . ?
C22 C42A H42B 109.0 . . ?
C23 C42A H42A 109.0 . . ?
C23 C42A H42B 109.0 . . ?
C23 C42A C22 112.7(3) . . ?
N4 C41 H41A 109.0 . . ?
N4 C41 H41B 109.0 . . ?
N4 C41 C30 113.0(3) . . ?
H41A C41 H41B 107.8 . . ?
C30 C41 H41A 109.0 . . ?
C30 C41 H41B 109.0 . . ?
C15 N14 Fe1 119.2(2) . . ?
C30 N14 Fe1 104.97(19) . . ?
C30 N14 C15 108.5(2) . . ?
C35 N14 Fe1 109.96(19) . . ?
C35 N14 C15 104.9(2) . . ?
C35 N14 C30 109.1(3) . . ?
N14 C15 H15A 108.0 . . ?
N14 C15 H15B 108.0 . . ?
N14 C15 C25 117.1(3) . . ?
H15A C15 H15B 107.3 . . ?
C25 C15 H15A 108.0 . . ?
C25 C15 H15B 108.0 . . ?
N8 C18 H18A 108.9 . . ?
N8 C18 H18B 108.9 . . ?
N8 C18 C20 113.3(3) . . ?
H18A C18 H18B 107.7 . . ?
C20 C18 H18A 108.9 . . ?
C20 C18 H18B 108.9 . . ?
N5 C20 H20A 108.9 . . ?
N5 C20 H20B 108.9 . . ?
C18 C20 N5 113.4(3) . . ?
C18 C20 H20A 108.9 . . ?
C18 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
N4 C22 C42A 117.0(3) . . ?
N4 C22 H22A 108.0 . . ?
N4 C22 H22B 108.0 . . ?
C42A C22 H22A 108.0 . . ?
C42A C22 H22B 108.0 . . ?
H22A C22 H22B 107.3 . . ?
N8 C23 C42A 116.7(3) . . ?
N8 C23 H23A 108.1 . . ?
N8 C23 H23B 108.1 . . ?
C42A C23 H23A 108.1 . . ?
C42A C23 H23B 108.1 . . ?
H23A C23 H23B 107.3 . . ?
C7 C25 H25A 109.2 . . ?
C7 C25 H25B 109.2 . . ?
C15 C25 C7 112.0(3) . . ?
C15 C25 H25A 109.2 . . ?
C15 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C41 C30 H30A 109.1 . . ?
C41 C30 H30B 109.1 . . ?
N14 C30 C41 112.6(3) . . ?
N14 C30 H30A 109.1 . . ?
N14 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
N14 C35 H35A 109.5 . . ?
N14 C35 H35B 109.5 . . ?
N14 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C27 H27A 109.5 . . ?
N8 C27 H27B 109.5 . . ?
N8 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C43 C6 179.8(4) . . ?
N21 C3 C8 179.7(5) . . ?
C43 C6 H6A 109.5 . . ?
C43 C6 H6B 109.5 . . ?
C43 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C1 C2 178.8(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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 N4 C41 C30 -41.5(3) . . . . ?
Fe1 N4 C22 C42A -57.8(3) . . . . ?
Fe1 N5 C7 C25 -58.2(3) . . . . ?
Fe1 N5 C20 C18 -41.8(3) . . . . ?
Fe1 N8 C18 C20 -38.6(3) . . . . ?
Fe1 N8 C23 C42A 53.8(3) . . . . ?
Fe1 N14 C15 C25 53.7(4) . . . . ?
Fe1 N14 C30 C41 -37.9(3) . . . . ?
N4 C41 C30 N14 58.0(4) . . . . ?
N5 C7 C25 C15 72.2(4) . . . . ?
C7 N5 C20 C18 81.4(3) . . . . ?
N8 C18 C20 N5 59.3(4) . . . . ?
C41 N4 C22 C42A -172.8(3) . . . . ?
N14 C15 C25 C7 -67.5(4) . . . . ?
C15 N14 C30 C41 -166.4(3) . . . . ?
C18 N8 C23 C42A 171.5(3) . . . . ?
C20 N5 C7 C25 -172.9(3) . . . . ?
C22 N4 C41 C30 80.1(3) . . . . ?
C22 C42A C23 N8 -70.5(4) . . . . ?
C23 N8 C18 C20 -164.2(3) . . . . ?
C23 C42A C22 N4 74.7(4) . . . . ?
C30 N14 C15 C25 173.6(3) . . . . ?
C35 N14 C15 C25 -69.9(3) . . . . ?
C35 N14 C30 C41 79.9(3) . . . . ?
C27 N8 C18 C20 81.2(3) . . . . ?
C27 N8 C23 C42A -71.8(4) . . . . ?
C9 N5 C7 C25 69.8(3) . . . . ?
C9 N5 C20 C18 -164.3(3) . . . . ?
C11 N4 C41 C30 -164.3(3) . . . . ?
C11 N4 C22 C42A 68.9(4) . . . . ?

_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 
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data_12
_database_code_depnum_ccdc_archive 'CCDC 1478299'
_audit_update_record             
;
2016-05-05 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_audit_creation_date             2016-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        'C21 H21 Fe, 1.5(C7 H8), C18 H48 Cl5 Mg3 N6'
_chemical_formula_moiety         'C21 H21 Fe, 1.5(C7 H8), C18 H48 Cl5 Mg3 N6'
_chemical_formula_sum            'C49.50 H81 Cl5 Fe Mg3 N6'
_chemical_formula_weight         1066.23
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0139(19)
_cell_length_b                   18.539(2)
_cell_length_c                   21.231(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.622(4)
_cell_angle_gamma                90
_cell_volume                     5788.3(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.60
_cell_measurement_theta_min      26.59
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.808
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.2876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.759
_diffrn_reflns_Laue_measured_fraction_max 0.773
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20844
_diffrn_reflns_point_group_measured_fraction_full 0.759
_diffrn_reflns_point_group_measured_fraction_max 0.773
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.788
_diffrn_reflns_theta_min         26.495
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Pt135 CCD area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.759
_diffrn_measured_fraction_theta_max 0.773
_diffrn_measurement_device       'Bruker Mircostar Rotating anode'
_diffrn_measurement_device_type  'Rotating anode'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus rotating anode'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6932
_reflns_number_total             7944
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         7944
_refine_ls_number_restraints     408
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.040
_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)+(0.0864P)²+5.1262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1485
_refine_special_details          
;
 Due to poor data quality, atoms were restrained to be approximately isotropic using the ISOR command. One of the toluene molecules resides on a special position and has an occupancy of 0.5. 
 The bond lengths and angles of atoms forming the aromatic ring of this molecule were constrained to those of a regular hexagon (AFIX 66).
;
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Others
 Fixed Sof: C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C47(0.5) C48(0.5) H48(0.5)
 C49(0.5) H49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C52(0.5) H52(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C19(H19A,H19B), C26(H26A,H26B), C9(H9A,H9B), C10(H10A,H10B),
 C16(H16A,H16B), C4(H4A,H4B), C3(H3A,H3B), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C35(H35), C32(H32), C36(H36), C28(H28), C25(H25), C37(H37),
 C38(H38), C30(H30), C31(H31), C21(H21), C22(H22), C24(H24), C29(H29), C23(H23),
  C44(H44), C42(H42), C41(H41), C45(H45), C43(H43), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52)
4.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C),
 C12(H12A,H12B,H12C), C2(H2A,H2B,H2C), C18(H18A,H18B,H18C), C8(H8A,H8B,H8C),
 C11(H11A,H11B,H11C), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C6(H6A,H6B,H6C),
 C17(H17A,H17B,H17C), C46(H46A,H46B,H46C)
;
_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 0.23507(3) 0.49444(2) 0.70714(2) 0.02609(18) Uani 1 1 d . . . . .
C34 C 0.16621(18) 0.34856(16) 0.66292(14) 0.0240(6) Uani 1 1 d . . . . .
C39 C 0.2154(2) 0.30035(18) 0.70904(16) 0.0301(7) Uani 1 1 d . . . . .
H39 H 0.2273 0.3132 0.7532 0.036 Uiso 1 1 calc R . . . .
C33 C 0.1319(2) 0.41811(18) 0.68164(16) 0.0311(7) Uani 1 1 d . . . . .
H33A H 0.1016 0.4104 0.7185 0.037 Uiso 1 1 calc R . . . .
H33B H 0.0858 0.4370 0.6453 0.037 Uiso 1 1 calc R . . . .
C35 C 0.1527(2) 0.32675(17) 0.59849(15) 0.0297(7) Uani 1 1 d . . . . .
H35 H 0.1211 0.3582 0.5663 0.036 Uiso 1 1 calc R . . . .
C20 C 0.2183(2) 0.48597(18) 0.84674(15) 0.0328(7) Uani 1 1 d . . . . .
C32 C 0.1494(2) 0.56161(19) 0.55192(16) 0.0331(7) Uani 1 1 d . . . . .
H32 H 0.1522 0.5120 0.5411 0.040 Uiso 1 1 calc R . . . .
C36 C 0.1833(3) 0.26132(19) 0.57978(18) 0.0394(8) Uani 1 1 d . . . . .
H36 H 0.1721 0.2484 0.5356 0.047 Uiso 1 1 calc R . . . .
C27 C 0.2186(2) 0.59078(18) 0.59982(16) 0.0327(7) Uani 1 1 d . . . . .
C28 C 0.2108(3) 0.66473(19) 0.61341(18) 0.0384(8) Uani 1 1 d . . . . .
H28 H 0.2562 0.6871 0.6450 0.046 Uiso 1 1 calc R . . . .
C25 C 0.1490(2) 0.5230(2) 0.86759(17) 0.0395(8) Uani 1 1 d . . . . .
H25 H 0.1377 0.5719 0.8553 0.047 Uiso 1 1 calc R . . . .
C37 C 0.2308(3) 0.21432(19) 0.6261(2) 0.0448(9) Uani 1 1 d . . . . .
H37 H 0.2521 0.1692 0.6138 0.054 Uiso 1 1 calc R . . . .
C38 C 0.2463(3) 0.23478(19) 0.69065(19) 0.0391(8) Uani 1 1 d . . . . .
H38 H 0.2787 0.2032 0.7225 0.047 Uiso 1 1 calc R . . . .
C30 C 0.0708(3) 0.6758(2) 0.53477(18) 0.0420(9) Uani 1 1 d . . . . .
H30 H 0.0213 0.7042 0.5132 0.050 Uiso 1 1 calc R . . . .
C31 C 0.0772(2) 0.6029(2) 0.51996(17) 0.0372(7) Uani 1 1 d . . . . .
H31 H 0.0319 0.5813 0.4878 0.045 Uiso 1 1 calc R . . . .
C21 C 0.2314(3) 0.4130(2) 0.86677(17) 0.0424(9) Uani 1 1 d . . . . .
H21 H 0.2776 0.3855 0.8533 0.051 Uiso 1 1 calc R . . . .
C22 C 0.1786(3) 0.3807(2) 0.90557(18) 0.0527(11) Uani 1 1 d . . . . .
H22 H 0.1895 0.3320 0.9185 0.063 Uiso 1 1 calc R . . . .
C24 C 0.0958(3) 0.4902(3) 0.9060(2) 0.0533(10) Uani 1 1 d . . . . .
H24 H 0.0486 0.5169 0.9191 0.064 Uiso 1 1 calc R . . . .
C29 C 0.1380(3) 0.70549(19) 0.5814(2) 0.0428(9) Uani 1 1 d . . . . .
H29 H 0.1345 0.7551 0.5919 0.051 Uiso 1 1 calc R . . . .
C23 C 0.1106(3) 0.4191(3) 0.9254(2) 0.0565(11) Uani 1 1 d . . . . .
H23 H 0.0744 0.3971 0.9519 0.068 Uiso 1 1 calc R . . . .
C44 C 0.5658(3) 0.3366(3) 0.4561(2) 0.0542(11) Uani 1 1 d . . . . .
H44 H 0.5955 0.3347 0.4206 0.065 Uiso 1 1 calc R . . . .
C42 C 0.5186(3) 0.4017(2) 0.5397(2) 0.0538(10) Uani 1 1 d . . . . .
H42 H 0.5161 0.4458 0.5621 0.065 Uiso 1 1 calc R . . . .
C41 C 0.4772(3) 0.3413(3) 0.5593(2) 0.0587(11) Uani 1 1 d . . . . .
H41 H 0.4469 0.3444 0.5945 0.070 Uiso 1 1 calc R . . . .
C45 C 0.5251(3) 0.2754(3) 0.4750(2) 0.0597(11) Uani 1 1 d . . . . .
H45 H 0.5276 0.2318 0.4520 0.072 Uiso 1 1 calc R . . . .
C40 C 0.4801(3) 0.2758(3) 0.5272(2) 0.0570(11) Uani 1 1 d . . . . .
C43 C 0.5629(3) 0.4005(3) 0.4894(2) 0.0569(11) Uani 1 1 d . . . . .
H43 H 0.5912 0.4427 0.4775 0.068 Uiso 1 1 calc R . . . .
C53 C 0.5224(16) 0.3939(14) 0.0378(12) 0.050(5) Uani 0.5 1 d . . P A -1
H53A H 0.5403 0.3610 0.0065 0.075 Uiso 0.5 1 calc GR . P A -1
H53B H 0.4663 0.3764 0.0495 0.075 Uiso 0.5 1 calc GR . P A -1
H53C H 0.5709 0.3960 0.0764 0.075 Uiso 0.5 1 calc GR . P A -1
C47 C 0.5066(5) 0.4690(4) 0.0086(3) 0.0331(14) Uani 0.5 1 d . . P A -1
C48 C 0.5759(15) 0.5197(9) 0.0283(9) 0.029(3) Uani 0.5 1 d . . P A -1
H48 H 0.6298 0.5042 0.0566 0.034 Uiso 0.5 1 calc R . P A -1
C49 C 0.5701(5) 0.5899(5) 0.0092(4) 0.0420(18) Uani 0.5 1 d . . P A -1
H49 H 0.6199 0.6215 0.0239 0.050 Uiso 0.5 1 calc R . P A -1
C50 C 0.5019(13) 0.6131(11) -0.0266(10) 0.038(4) Uani 0.5 1 d . . P A -1
H50 H 0.4984 0.6628 -0.0374 0.045 Uiso 0.5 1 calc R . P A -1
C51 C 0.4246(7) 0.5650(7) -0.0533(4) 0.054(2) Uani 0.5 1 d . . P A -1
H51 H 0.3729 0.5827 -0.0825 0.065 Uiso 0.5 1 calc R . P A -1
C52 C 0.4295(15) 0.5007(9) -0.0362(10) 0.035(4) Uani 0.5 1 d . . P A -1
H52 H 0.3799 0.4700 -0.0534 0.042 Uiso 0.5 1 calc R . P A -1
C19 C 0.2746(2) 0.51934(19) 0.80528(17) 0.0342(7) Uani 1 1 d . . . . .
H19A H 0.3384 0.5038 0.8204 0.041 Uiso 1 1 calc R . . . .
H19B H 0.2727 0.5724 0.8104 0.041 Uiso 1 1 calc R . . . .
Cl3 Cl 0.27192(4) 0.38055(3) 0.24061(3) 0.02026(19) Uani 1 1 d . . . . .
Cl1 Cl 0.12416(5) 0.24783(3) 0.22518(4) 0.0281(2) Uani 1 1 d . . . . .
Cl2 Cl 0.31304(5) 0.24629(4) 0.34960(3) 0.0264(2) Uani 1 1 d . . . . .
Mg1 Mg 0.18035(6) 0.33430(4) 0.31948(4) 0.0180(2) Uani 1 1 d . . . . .
C26 C 0.2920(2) 0.5446(2) 0.63579(18) 0.0391(8) Uani 1 1 d . . . . .
H26A H 0.3455 0.5741 0.6554 0.047 Uiso 1 1 calc R . . . .
H26B H 0.3112 0.5083 0.6070 0.047 Uiso 1 1 calc R . . . .
Cl4 Cl 0.27319(5) 0.11541(4) 0.23902(3) 0.0299(2) Uani 1 1 d . . . . .
Cl5 Cl 0.10761(5) 0.24470(3) 0.38199(4) 0.0286(2) Uani 1 1 d . . . . .
Mg3 Mg 0.18003(7) 0.15861(5) 0.31694(5) 0.0271(2) Uani 1 1 d . . . . .
Mg2 Mg 0.29563(6) 0.24832(4) 0.22709(4) 0.0179(2) Uani 1 1 d . . . . .
N2 N 0.2351(2) 0.41130(14) 0.39678(12) 0.0300(6) Uani 1 1 d . . . . .
N1 N 0.06439(17) 0.40839(14) 0.30030(14) 0.0309(6) Uani 1 1 d . . . . .
N4 N 0.44451(17) 0.25159(15) 0.23307(14) 0.0308(6) Uani 1 1 d . . . . .
N3 N 0.2899(2) 0.24958(14) 0.12202(12) 0.0305(6) Uani 1 1 d . . . . .
N6 N 0.2275(3) 0.07672(16) 0.39162(15) 0.0441(8) Uani 1 1 d . . . . .
C1 C 0.0650(2) 0.45487(18) 0.24347(18) 0.0340(7) Uani 1 1 d . . . . .
H1A H 0.0556 0.4250 0.2046 0.051 Uiso 1 1 calc GR . . . .
H1B H 0.1237 0.4797 0.2487 0.051 Uiso 1 1 calc GR . . . .
H1C H 0.0161 0.4906 0.2396 0.051 Uiso 1 1 calc GR . . . .
N5 N 0.0588(2) 0.08851(15) 0.29201(17) 0.0442(7) Uani 1 1 d . . . . .
C5 C 0.2321(3) 0.38128(18) 0.46095(15) 0.0380(8) Uani 1 1 d . . . . .
H5A H 0.2731 0.3397 0.4696 0.057 Uiso 1 1 calc GR . . . .
H5B H 0.1699 0.3660 0.4619 0.057 Uiso 1 1 calc GR . . . .
H5C H 0.2513 0.4183 0.4938 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.0612(3) 0.0426(2) 0.2354(2) 0.0470(9) Uani 1 1 d . . . . .
H13A H 0.1186 0.0158 0.2424 0.070 Uiso 1 1 calc GR . . . .
H13B H 0.0563 0.0730 0.1971 0.070 Uiso 1 1 calc GR . . . .
H13C H 0.0102 0.0086 0.2293 0.070 Uiso 1 1 calc GR . . . .
C9 C 0.3798(3) 0.2740(2) 0.11578(18) 0.0417(8) Uani 1 1 d . . . . .
H9A H 0.3841 0.3269 0.1221 0.050 Uiso 1 1 calc R . . . .
H9B H 0.3891 0.2632 0.0719 0.050 Uiso 1 1 calc R . . . .
C12 C 0.4922(2) 0.1931(2) 0.27415(18) 0.0436(9) Uani 1 1 d . . . . .
H12A H 0.4647 0.1466 0.2594 0.065 Uiso 1 1 calc GR . . . .
H12B H 0.4868 0.2012 0.3188 0.065 Uiso 1 1 calc GR . . . .
H12C H 0.5565 0.1928 0.2714 0.065 Uiso 1 1 calc GR . . . .
C10 C 0.4536(3) 0.2372(3) 0.1649(2) 0.0475(9) Uani 1 1 d . . . . .
H10A H 0.4508 0.1845 0.1571 0.057 Uiso 1 1 calc R . . . .
H10B H 0.5138 0.2544 0.1590 0.057 Uiso 1 1 calc R . . . .
C16 C 0.1575(4) 0.01709(19) 0.3745(2) 0.0567(12) Uani 1 1 d . . . . .
H16A H 0.1748 -0.0137 0.3408 0.068 Uiso 1 1 calc R . . . .
H16B H 0.1586 -0.0134 0.4130 0.068 Uiso 1 1 calc R . . . .
C2 C -0.0251(2) 0.3731(2) 0.2918(2) 0.0509(11) Uani 1 1 d . . . . .
H2A H -0.0271 0.3424 0.3290 0.076 Uiso 1 1 calc GR . . . .
H2B H -0.0351 0.3436 0.2527 0.076 Uiso 1 1 calc GR . . . .
H2C H -0.0727 0.4100 0.2879 0.076 Uiso 1 1 calc GR . . . .
C4 C 0.1758(3) 0.47437(19) 0.38298(18) 0.0459(9) Uani 1 1 d . . . . .
H4A H 0.1953 0.5038 0.3493 0.055 Uiso 1 1 calc R . . . .
H4B H 0.1819 0.5043 0.4222 0.055 Uiso 1 1 calc R . . . .
C18 C 0.2264(3) 0.1054(2) 0.45706(18) 0.0481(10) Uani 1 1 d . . . . .
H18A H 0.1642 0.1193 0.4595 0.072 Uiso 1 1 calc GR . . . .
H18B H 0.2662 0.1476 0.4655 0.072 Uiso 1 1 calc GR . . . .
H18C H 0.2479 0.0680 0.4892 0.072 Uiso 1 1 calc GR . . . .
C8 C 0.2612(3) 0.18103(19) 0.08967(16) 0.0389(8) Uani 1 1 d . . . . .
H8A H 0.1982 0.1707 0.0929 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.3009 0.1422 0.1102 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.2652 0.1845 0.0443 0.058 Uiso 1 1 calc GR . . . .
C3 C 0.0780(3) 0.4531(2) 0.3608(2) 0.0527(11) Uani 1 1 d . . . . .
H3A H 0.0400 0.4971 0.3527 0.063 Uiso 1 1 calc R . . . .
H3B H 0.0578 0.4252 0.3951 0.063 Uiso 1 1 calc R . . . .
C11 C 0.4859(2) 0.3202(3) 0.2548(3) 0.0602(12) Uani 1 1 d . . . . .
H11A H 0.4834 0.3274 0.3001 0.090 Uiso 1 1 calc GR . . . .
H11B H 0.4527 0.3592 0.2290 0.090 Uiso 1 1 calc GR . . . .
H11C H 0.5494 0.3204 0.2499 0.090 Uiso 1 1 calc GR . . . .
C7 C 0.2219(3) 0.3056(2) 0.08776(18) 0.0492(9) Uani 1 1 d . . . . .
H7A H 0.2329 0.3520 0.1101 0.074 Uiso 1 1 calc GR . . . .
H7B H 0.1598 0.2894 0.0880 0.074 Uiso 1 1 calc GR . . . .
H7C H 0.2295 0.3112 0.0432 0.074 Uiso 1 1 calc GR . . . .
C14 C -0.0293(3) 0.1279(2) 0.2798(3) 0.0613(13) Uani 1 1 d . . . . .
H14A H -0.0338 0.1579 0.2413 0.092 Uiso 1 1 calc GR . . . .
H14B H -0.0327 0.1586 0.3168 0.092 Uiso 1 1 calc GR . . . .
H14C H -0.0795 0.0931 0.2732 0.092 Uiso 1 1 calc GR . . . .
C6 C 0.3310(3) 0.4331(3) 0.3987(2) 0.0566(12) Uani 1 1 d . . . . .
H6A H 0.3350 0.4584 0.3588 0.085 Uiso 1 1 calc GR . . . .
H6B H 0.3697 0.3901 0.4031 0.085 Uiso 1 1 calc GR . . . .
H6C H 0.3515 0.4651 0.4355 0.085 Uiso 1 1 calc GR . . . .
C15 C 0.0633(4) 0.0441(2) 0.3511(2) 0.0564(11) Uani 1 1 d . . . . .
H15A H 0.0443 0.0736 0.3850 0.068 Uiso 1 1 calc R . . . .
H15B H 0.0210 0.0027 0.3415 0.068 Uiso 1 1 calc R . . . .
C17 C 0.3191(4) 0.0480(3) 0.3917(2) 0.0614(13) Uani 1 1 d . . . . .
H17A H 0.3645 0.0857 0.4055 0.092 Uiso 1 1 calc GR . . . .
H17B H 0.3225 0.0320 0.3482 0.092 Uiso 1 1 calc GR . . . .
H17C H 0.3313 0.0070 0.4214 0.092 Uiso 1 1 calc GR . . . .
C46 C 0.4471(5) 0.2076(5) 0.5526(4) 0.101(2) Uani 1 1 d . . . . .
H46A H 0.3829 0.2129 0.5548 0.152 Uiso 1 1 calc GR . . . .
H46B H 0.4829 0.1978 0.5957 0.152 Uiso 1 1 calc GR . . . .
H46C H 0.4538 0.1675 0.5239 0.152 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 C33 2.088(3) . ?
Fe1 C19 2.100(4) . ?
Fe1 C26 2.101(4) . ?
C34 C39 1.418(4) . ?
C34 C33 1.473(5) . ?
C34 C35 1.401(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.385(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C35 H35 0.9500 . ?
C35 C36 1.384(5) . ?
C20 C25 1.392(6) . ?
C20 C21 1.420(5) . ?
C20 C19 1.474(6) . ?
C32 H32 0.9500 . ?
C32 C27 1.408(5) . ?
C32 C31 1.387(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(6) . ?
C27 C28 1.411(5) . ?
C27 C26 1.480(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(6) . ?
C38 H38 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.395(6) . ?
C30 C29 1.379(6) . ?
C31 H31 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.388(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(8) . ?
C29 H29 0.9500 . ?
C23 H23 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.385(8) . ?
C44 C43 1.385(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.385(8) . ?
C42 C43 1.368(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.400(8) . ?
C45 H45 0.9500 . ?
C45 C40 1.408(8) . ?
C40 C46 1.497(11) . ?
C43 H43 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C47 1.52(3) . ?
C47 C48 1.402(19) . ?
C47 C52 1.47(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.36(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.22(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.48(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.24(2) . ?
C52 H52 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
Cl3 Mg1 2.5213(10) . ?
Cl3 Mg2 2.5018(10) . ?
Cl1 Mg1 2.5708(11) . ?
Cl1 Mg3 2.5645(12) . ?
Cl1 Mg2 2.5665(12) . ?
Cl2 Mg1 2.5547(11) . ?
Cl2 Mg3 2.5599(13) . ?
Cl2 Mg2 2.5615(11) . ?
Mg1 Cl5 2.5095(11) . ?
Mg1 Mg3 3.2576(14) . ?
Mg1 Mg2 3.2788(12) . ?
Mg1 N2 2.205(3) . ?
Mg1 N1 2.190(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
Cl4 Mg3 2.5034(11) . ?
Cl4 Mg2 2.5067(10) . ?
Cl5 Mg3 2.4983(12) . ?
Mg3 Mg2 3.2789(13) . ?
Mg3 N6 2.207(3) . ?
Mg3 N5 2.212(3) . ?
Mg2 N4 2.214(3) . ?
Mg2 N3 2.215(3) . ?
N2 C5 1.481(4) . ?
N2 C4 1.463(5) . ?
N2 C6 1.488(5) . ?
N1 C1 1.484(4) . ?
N1 C2 1.473(5) . ?
N1 C3 1.507(6) . ?
N4 C12 1.483(5) . ?
N4 C10 1.505(5) . ?
N4 C11 1.450(5) . ?
N3 C9 1.455(5) . ?
N3 C8 1.467(4) . ?
N3 C7 1.533(5) . ?
N6 C16 1.518(6) . ?
N6 C18 1.491(5) . ?
N6 C17 1.475(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N5 C13 1.479(6) . ?
N5 C14 1.488(6) . ?
N5 C15 1.492(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.521(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.489(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.503(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
C33 Fe1 C19 116.95(14) . . ?
C33 Fe1 C26 120.13(14) . . ?
C19 Fe1 C26 122.90(15) . . ?
C39 C34 C33 121.8(3) . . ?
C35 C34 C39 116.4(3) . . ?
C35 C34 C33 121.8(3) . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 121.1(3) . . ?
C38 C39 H39 119.5 . . ?
Fe1 C33 H33A 109.1 . . ?
Fe1 C33 H33B 109.1 . . ?
C34 C33 Fe1 112.4(2) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C34 C35 H35 118.6 . . ?
C36 C35 C34 122.8(3) . . ?
C36 C35 H35 118.6 . . ?
C25 C20 C21 116.2(4) . . ?
C25 C20 C19 122.6(3) . . ?
C21 C20 C19 121.2(4) . . ?
C27 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C31 C32 C27 122.2(3) . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C32 C27 C28 116.2(3) . . ?
C32 C27 C26 121.0(3) . . ?
C28 C27 C26 122.7(3) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.3(4) . . ?
C29 C28 H28 119.4 . . ?
C20 C25 H25 119.1 . . ?
C24 C25 C20 121.7(4) . . ?
C24 C25 H25 119.1 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.8(3) . . ?
C38 C37 H37 120.6 . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.4(3) . . ?
C32 C31 C30 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24 119.5 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C43 C44 C45 119.4(4) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
C43 C42 C41 122.6(4) . . ?
C42 C41 H41 120.2 . . ?
C42 C41 C40 119.7(4) . . ?
C40 C41 H41 120.2 . . ?
C44 C45 H45 118.9 . . ?
C44 C45 C40 122.3(4) . . ?
C40 C45 H45 118.9 . . ?
C41 C40 C45 117.1(4) . . ?
C41 C40 C46 120.8(5) . . ?
C45 C40 C46 121.7(5) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 C44 119.0(4) . . ?
C42 C43 H43 120.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
C48 C47 C53 116.4(12) . . ?
C48 C47 C52 111.5(10) . . ?
C52 C47 C53 132.0(11) . . ?
C47 C48 H48 118.2 . . ?
C49 C48 C47 123.6(15) . . ?
C49 C48 H48 118.2 . . ?
C48 C49 H49 119.5 . . ?
C50 C49 C48 121.0(14) . . ?
C50 C49 H49 119.5 . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.3(17) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 H51 121.0 . . ?
C52 C51 C50 118.0(14) . . ?
C52 C51 H51 121.0 . . ?
C47 C52 H52 117.8 . . ?
C51 C52 C47 124.5(16) . . ?
C51 C52 H52 117.8 . . ?
Fe1 C19 H19A 108.6 . . ?
Fe1 C19 H19B 108.6 . . ?
C20 C19 Fe1 114.8(2) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
Mg2 Cl3 Mg1 81.50(3) . . ?
Mg3 Cl1 Mg1 78.74(4) . . ?
Mg3 Cl1 Mg2 79.44(4) . . ?
Mg2 Cl1 Mg1 79.32(3) . . ?
Mg1 Cl2 Mg3 79.12(4) . . ?
Mg1 Cl2 Mg2 79.71(3) . . ?
Mg3 Cl2 Mg2 79.62(4) . . ?
Cl3 Mg1 Cl1 80.34(3) . . ?
Cl3 Mg1 Cl2 83.19(3) . . ?
Cl3 Mg1 Mg3 109.16(3) . . ?
Cl3 Mg1 Mg2 48.99(2) . . ?
Cl1 Mg1 Mg3 50.54(3) . . ?
Cl1 Mg1 Mg2 50.28(3) . . ?
Cl2 Mg1 Cl1 85.05(3) . . ?
Cl2 Mg1 Mg3 50.51(3) . . ?
Cl2 Mg1 Mg2 50.23(3) . . ?
Cl5 Mg1 Cl3 158.43(4) . . ?
Cl5 Mg1 Cl1 83.66(4) . . ?
Cl5 Mg1 Cl2 81.10(3) . . ?
Cl5 Mg1 Mg3 49.27(3) . . ?
Cl5 Mg1 Mg2 109.45(3) . . ?
Mg3 Mg1 Mg2 60.22(3) . . ?
N2 Mg1 Cl3 95.90(8) . . ?
N2 Mg1 Cl1 176.22(8) . . ?
N2 Mg1 Cl2 94.14(8) . . ?
N2 Mg1 Cl5 99.88(8) . . ?
N2 Mg1 Mg3 131.19(8) . . ?
N2 Mg1 Mg2 126.69(8) . . ?
N1 Mg1 Cl3 100.52(8) . . ?
N1 Mg1 Cl1 97.03(9) . . ?
N1 Mg1 Cl2 175.98(8) . . ?
N1 Mg1 Cl5 95.68(8) . . ?
N1 Mg1 Mg3 128.71(8) . . ?
N1 Mg1 Mg2 133.57(8) . . ?
N1 Mg1 N2 84.00(11) . . ?
Fe1 C26 H26A 110.7 . . ?
Fe1 C26 H26B 110.7 . . ?
C27 C26 Fe1 105.0(2) . . ?
C27 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
Mg3 Cl4 Mg2 81.76(4) . . ?
Mg3 Cl5 Mg1 81.16(4) . . ?
Cl1 Mg3 Mg1 50.71(3) . . ?
Cl1 Mg3 Mg2 50.31(3) . . ?
Cl2 Mg3 Cl1 85.08(4) . . ?
Cl2 Mg3 Mg1 50.37(3) . . ?
Cl2 Mg3 Mg2 50.21(3) . . ?
Mg1 Mg3 Mg2 60.21(3) . . ?
Cl4 Mg3 Cl1 81.09(4) . . ?
Cl4 Mg3 Cl2 82.70(4) . . ?
Cl4 Mg3 Mg1 109.37(4) . . ?
Cl4 Mg3 Mg2 49.17(3) . . ?
Cl5 Mg3 Cl1 84.01(4) . . ?
Cl5 Mg3 Cl2 81.22(4) . . ?
Cl5 Mg3 Mg1 49.57(3) . . ?
Cl5 Mg3 Cl4 158.91(5) . . ?
Cl5 Mg3 Mg2 109.75(4) . . ?
N6 Mg3 Cl1 176.61(10) . . ?
N6 Mg3 Cl2 96.92(11) . . ?
N6 Mg3 Mg1 132.58(10) . . ?
N6 Mg3 Cl4 96.43(8) . . ?
N6 Mg3 Cl5 98.98(8) . . ?
N6 Mg3 Mg2 129.38(10) . . ?
N6 Mg3 N5 84.21(14) . . ?
N5 Mg3 Cl1 94.00(10) . . ?
N5 Mg3 Cl2 175.71(9) . . ?
N5 Mg3 Mg1 126.15(9) . . ?
N5 Mg3 Cl4 101.31(9) . . ?
N5 Mg3 Cl5 94.53(9) . . ?
N5 Mg3 Mg2 131.69(10) . . ?
Cl3 Mg2 Cl1 80.79(3) . . ?
Cl3 Mg2 Cl2 83.44(3) . . ?
Cl3 Mg2 Mg1 49.51(2) . . ?
Cl3 Mg2 Cl4 157.89(5) . . ?
Cl3 Mg2 Mg3 109.03(4) . . ?
Cl1 Mg2 Mg1 50.40(3) . . ?
Cl1 Mg2 Mg3 50.25(3) . . ?
Cl2 Mg2 Cl1 85.00(4) . . ?
Cl2 Mg2 Mg1 50.05(3) . . ?
Cl2 Mg2 Mg3 50.17(3) . . ?
Cl4 Mg2 Cl1 80.99(3) . . ?
Cl4 Mg2 Cl2 82.60(3) . . ?
Cl4 Mg2 Mg1 108.64(4) . . ?
Cl4 Mg2 Mg3 49.08(3) . . ?
Mg3 Mg2 Mg1 59.57(3) . . ?
N4 Mg2 Cl3 97.58(8) . . ?
N4 Mg2 Cl1 177.30(9) . . ?
N4 Mg2 Cl2 92.69(8) . . ?
N4 Mg2 Mg1 126.94(8) . . ?
N4 Mg2 Cl4 100.12(8) . . ?
N4 Mg2 Mg3 128.84(8) . . ?
N4 Mg2 N3 83.76(11) . . ?
N3 Mg2 Cl3 97.33(8) . . ?
N3 Mg2 Cl1 98.55(9) . . ?
N3 Mg2 Cl2 176.44(9) . . ?
N3 Mg2 Mg1 132.78(8) . . ?
N3 Mg2 Cl4 97.66(7) . . ?
N3 Mg2 Mg3 132.34(8) . . ?
C5 N2 Mg1 111.4(2) . . ?
C5 N2 C6 106.6(3) . . ?
C4 N2 Mg1 104.4(2) . . ?
C4 N2 C5 110.8(3) . . ?
C4 N2 C6 109.5(3) . . ?
C6 N2 Mg1 114.2(2) . . ?
C1 N1 Mg1 112.36(19) . . ?
C1 N1 C3 110.6(3) . . ?
C2 N1 Mg1 114.6(2) . . ?
C2 N1 C1 108.2(3) . . ?
C2 N1 C3 108.2(3) . . ?
C3 N1 Mg1 102.7(2) . . ?
C12 N4 Mg2 112.1(2) . . ?
C12 N4 C10 108.0(3) . . ?
C10 N4 Mg2 103.1(2) . . ?
C11 N4 Mg2 113.9(2) . . ?
C11 N4 C12 109.3(3) . . ?
C11 N4 C10 110.2(3) . . ?
C9 N3 Mg2 104.3(2) . . ?
C9 N3 C8 114.7(3) . . ?
C9 N3 C7 106.7(3) . . ?
C8 N3 Mg2 114.2(2) . . ?
C8 N3 C7 105.0(3) . . ?
C7 N3 Mg2 111.8(2) . . ?
C16 N6 Mg3 102.8(3) . . ?
C18 N6 Mg3 111.2(2) . . ?
C18 N6 C16 110.1(3) . . ?
C17 N6 Mg3 114.6(2) . . ?
C17 N6 C16 109.7(3) . . ?
C17 N6 C18 108.3(4) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 N5 Mg3 112.3(2) . . ?
C13 N5 C14 107.9(4) . . ?
C13 N5 C15 111.2(3) . . ?
C14 N5 Mg3 114.4(2) . . ?
C14 N5 C15 107.8(3) . . ?
C15 N5 Mg3 103.2(3) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C13 H13A 109.5 . . ?
N5 C13 H13B 109.5 . . ?
N5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C9 H9A 109.4 . . ?
N3 C9 H9B 109.4 . . ?
N3 C9 C10 111.1(3) . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C10 C9 112.6(3) . . ?
N4 C10 H10A 109.1 . . ?
N4 C10 H10B 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N6 C16 H16A 108.8 . . ?
N6 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C15 C16 N6 113.6(3) . . ?
C15 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
N2 C4 C3 111.7(3) . . ?
H4A C4 H4B 107.9 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
N6 C18 H18A 109.5 . . ?
N6 C18 H18B 109.5 . . ?
N6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 N1 111.6(3) . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N5 C14 H14A 109.5 . . ?
N5 C14 H14B 109.5 . . ?
N5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 C15 H15A 109.6 . . ?
N5 C15 H15B 109.6 . . ?
C16 C15 N5 110.2(3) . . ?
C16 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N6 C17 H17A 109.5 . . ?
N6 C17 H17B 109.5 . . ?
N6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C34 C39 C38 C37 0.6(5) . . . . ?
C34 C35 C36 C37 -0.7(6) . . . . ?
C39 C34 C33 Fe1 74.6(3) . . . . ?
C39 C34 C35 C36 1.3(5) . . . . ?
C33 C34 C39 C38 179.3(3) . . . . ?
C33 C34 C35 C36 -179.2(3) . . . . ?
C35 C34 C39 C38 -1.3(4) . . . . ?
C35 C34 C33 Fe1 -104.9(3) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C20 C25 C24 C23 0.5(6) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C32 C27 C28 C29 0.7(5) . . . . ?
C32 C27 C26 Fe1 -80.9(3) . . . . ?
C36 C37 C38 C39 0.1(6) . . . . ?
C27 C32 C31 C30 -0.2(5) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C28 C27 C26 Fe1 95.7(3) . . . . ?
C25 C20 C21 C22 -0.7(5) . . . . ?
C25 C20 C19 Fe1 -98.9(3) . . . . ?
C25 C24 C23 C22 -0.6(6) . . . . ?
C31 C32 C27 C28 -0.3(5) . . . . ?
C31 C32 C27 C26 176.5(3) . . . . ?
C31 C30 C29 C28 0.0(5) . . . . ?
C21 C20 C25 C24 0.1(5) . . . . ?
C21 C20 C19 Fe1 80.0(3) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C44 C45 C40 C41 0.7(7) . . . . ?
C44 C45 C40 C46 -171.9(5) . . . . ?
C42 C41 C40 C45 -0.8(7) . . . . ?
C42 C41 C40 C46 171.8(5) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C45 C44 C43 C42 -0.9(6) . . . . ?
C43 C44 C45 C40 0.2(6) . . . . ?
C43 C42 C41 C40 0.1(7) . . . . ?
C53 C47 C48 C49 -176.5(17) . . . . ?
C53 C47 C52 C51 175.8(18) . . . . ?
C47 C48 C49 C50 1(3) . . . . ?
C48 C47 C52 C51 -2(3) . . . . ?
C48 C49 C50 C51 -3(3) . . . . ?
C49 C50 C51 C52 3(3) . . . . ?
C50 C51 C52 C47 0(3) . . . . ?
C52 C47 C48 C49 2(3) . . . . ?
C19 C20 C25 C24 179.1(3) . . . . ?
C19 C20 C21 C22 -179.7(3) . . . . ?
Mg1 N2 C4 C3 40.0(3) . . . . ?
Mg1 N1 C3 C4 42.8(3) . . . . ?
C26 C27 C28 C29 -176.0(3) . . . . ?
Mg3 N6 C16 C15 -37.7(3) . . . . ?
Mg3 N5 C15 C16 -45.4(4) . . . . ?
Mg2 N4 C10 C9 38.7(4) . . . . ?
Mg2 N3 C9 C10 43.3(3) . . . . ?
N2 C4 C3 N1 -60.0(4) . . . . ?
N3 C9 C10 N4 -59.6(5) . . . . ?
N6 C16 C15 N5 60.2(4) . . . . ?
C1 N1 C3 C4 -77.3(3) . . . . ?
C5 N2 C4 C3 -80.0(4) . . . . ?
C13 N5 C15 C16 75.2(4) . . . . ?
C12 N4 C10 C9 157.5(3) . . . . ?
C2 N1 C3 C4 164.4(3) . . . . ?
C18 N6 C16 C15 80.9(4) . . . . ?
C8 N3 C9 C10 -82.4(4) . . . . ?
C11 N4 C10 C9 -83.2(4) . . . . ?
C7 N3 C9 C10 161.8(3) . . . . ?
C14 N5 C15 C16 -166.8(3) . . . . ?
C6 N2 C4 C3 162.7(3) . . . . ?
C17 N6 C16 C15 -159.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
