# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1876799'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H46 Fe Mg N2 O2'
_chemical_formula_sum            'C36 H46 Fe Mg N2 O2'
_chemical_formula_weight         618.91

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'
Mg Mg 0.0486 0.0363 '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'

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

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

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

_cell_length_a                   8.4118(3)
_cell_length_b                   9.5712(3)
_cell_length_c                   21.2440(7)
_cell_angle_alpha                86.676(3)
_cell_angle_beta                 85.784(3)
_cell_angle_gamma                75.409(3)
_cell_volume                     1649.36(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2904
_cell_measurement_theta_min      2.8540
_cell_measurement_theta_max      27.8340

_exptl_crystal_description       tablets
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.510
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            9620
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.739
_diffrn_reflns_theta_max         28.151
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             6512
_reflns_number_gt                5189
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+0.6824P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6512
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.61148(4) 1.01498(3) 0.23799(2) 0.02681(10) Uani 1 1 d . . . . .
Mg1 Mg 0.51114(8) 0.78752(7) 0.24418(3) 0.02104(16) Uani 1 1 d . . . . .
N1 N 0.47858(19) 0.64874(18) 0.18021(7) 0.0186(4) Uani 1 1 d . . . . .
C1 C 0.4148(2) 0.5364(2) 0.19442(9) 0.0202(4) Uani 1 1 d . . . . .
C2 C 0.3573(2) 0.5013(2) 0.25587(9) 0.0214(4) Uani 1 1 d . . . . .
H2A H 0.2994 0.4276 0.2586 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3728(2) 0.5590(2) 0.31333(9) 0.0204(4) Uani 1 1 d . . . . .
N3 N 0.4381(2) 0.67059(18) 0.31919(7) 0.0195(4) Uani 1 1 d . . . . .
C4 C 0.4063(3) 0.4349(2) 0.14385(10) 0.0281(5) Uani 1 1 d . . . . .
H4A H 0.3661 0.4910 0.1056 0.042 Uiso 1 1 calc R U . . .
H4B H 0.3311 0.3752 0.1588 0.042 Uiso 1 1 calc R U . . .
H4C H 0.5162 0.3727 0.1343 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3155(3) 0.4840(2) 0.37240(10) 0.0291(5) Uani 1 1 d . . . . .
H5A H 0.4107 0.4360 0.3964 0.044 Uiso 1 1 calc R U . . .
H5B H 0.2598 0.4120 0.3604 0.044 Uiso 1 1 calc R U . . .
H5C H 0.2390 0.5555 0.3985 0.044 Uiso 1 1 calc R U . . .
C6 C 0.5473(2) 0.6633(2) 0.11624(9) 0.0207(4) Uani 1 1 d . . . . .
C7 C 0.4482(3) 0.7432(2) 0.06957(10) 0.0253(5) Uani 1 1 d . . . . .
C8 C 0.5223(3) 0.7621(3) 0.00985(10) 0.0309(5) Uani 1 1 d . . . . .
H8A H 0.4577 0.8163 -0.0223 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6883(3) 0.7032(3) -0.00322(10) 0.0318(5) Uani 1 1 d . . . . .
H9A H 0.7370 0.7177 -0.0441 0.038 Uiso 1 1 calc R U . . .
C10 C 0.7829(3) 0.6238(3) 0.04260(10) 0.0300(5) Uani 1 1 d . . . . .
H10A H 0.8965 0.5826 0.0329 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7152(3) 0.6023(2) 0.10324(10) 0.0251(5) Uani 1 1 d . . . . .
C12 C 0.2645(3) 0.8080(3) 0.08156(10) 0.0302(5) Uani 1 1 d . . . . .
H12A H 0.2282 0.7665 0.1228 0.036 Uiso 1 1 calc R U . . .
C13 C 0.2276(4) 0.9719(3) 0.08610(16) 0.0569(8) Uani 1 1 d . . . . .
H13A H 0.2869 0.9952 0.1205 0.085 Uiso 1 1 calc R U . . .
H13B H 0.1091 1.0111 0.0945 0.085 Uiso 1 1 calc R U . . .
H13C H 0.2633 1.0146 0.0462 0.085 Uiso 1 1 calc R U . . .
C14 C 0.1643(3) 0.7731(3) 0.03021(12) 0.0444(7) Uani 1 1 d . . . . .
H14A H 0.1892 0.8220 -0.0097 0.067 Uiso 1 1 calc R U . . .
H14B H 0.0467 0.8065 0.0424 0.067 Uiso 1 1 calc R U . . .
H14C H 0.1926 0.6685 0.0250 0.067 Uiso 1 1 calc R U . . .
C15 C 0.8270(3) 0.5160(3) 0.15269(10) 0.0319(5) Uani 1 1 d . . . . .
H15A H 0.7579 0.5110 0.1927 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9059(3) 0.3617(3) 0.13354(13) 0.0489(7) Uani 1 1 d . . . . .
H16A H 0.8196 0.3122 0.1276 0.073 Uiso 1 1 calc R U . . .
H16B H 0.9757 0.3102 0.1667 0.073 Uiso 1 1 calc R U . . .
H16C H 0.9730 0.3635 0.0939 0.073 Uiso 1 1 calc R U . . .
C17 C 0.9586(3) 0.5932(3) 0.16608(13) 0.0457(7) Uani 1 1 d . . . . .
H17A H 1.0319 0.5951 0.1281 0.069 Uiso 1 1 calc R U . . .
H17B H 1.0227 0.5417 0.2008 0.069 Uiso 1 1 calc R U . . .
H17C H 0.9057 0.6924 0.1779 0.069 Uiso 1 1 calc R U . . .
C18 C 0.4680(2) 0.7057(2) 0.38154(9) 0.0213(4) Uani 1 1 d . . . . .
C19 C 0.6137(3) 0.6294(2) 0.40947(10) 0.0242(5) Uani 1 1 d . . . . .
C20 C 0.6510(3) 0.6763(3) 0.46583(10) 0.0296(5) Uani 1 1 d . . . . .
H20A H 0.7501 0.6274 0.4846 0.036 Uiso 1 1 calc R U . . .
C21 C 0.5469(3) 0.7930(3) 0.49532(10) 0.0336(6) Uani 1 1 d . . . . .
H21A H 0.5756 0.8250 0.5334 0.040 Uiso 1 1 calc R U . . .
C22 C 0.4012(3) 0.8626(3) 0.46914(10) 0.0320(5) Uani 1 1 d . . . . .
H22A H 0.3283 0.9405 0.4904 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3588(3) 0.8209(2) 0.41215(10) 0.0270(5) Uani 1 1 d . . . . .
C24 C 0.7283(3) 0.4985(2) 0.37866(11) 0.0300(5) Uani 1 1 d . . . . .
H24A H 0.6609 0.4569 0.3515 0.036 Uiso 1 1 calc R U . . .
C25 C 0.8025(4) 0.3804(3) 0.42732(14) 0.0569(8) Uani 1 1 d . . . . .
H25A H 0.8859 0.4107 0.4493 0.085 Uiso 1 1 calc R U . . .
H25B H 0.8537 0.2907 0.4058 0.085 Uiso 1 1 calc R U . . .
H25C H 0.7155 0.3640 0.4580 0.085 Uiso 1 1 calc R U . . .
C26 C 0.8632(3) 0.5407(3) 0.33588(13) 0.0491(7) Uani 1 1 d . . . . .
H26A H 0.8134 0.6098 0.3027 0.074 Uiso 1 1 calc R U . . .
H26B H 0.9339 0.4543 0.3166 0.074 Uiso 1 1 calc R U . . .
H26C H 0.9293 0.5852 0.3608 0.074 Uiso 1 1 calc R U . . .
C27 C 0.1943(3) 0.8989(3) 0.38640(11) 0.0368(6) Uani 1 1 d . . . . .
H27A H 0.1907 0.8637 0.3433 0.044 Uiso 1 1 calc R U . . .
C28 C 0.1715(3) 1.0622(3) 0.38054(13) 0.0521(8) Uani 1 1 d . . . . .
H28A H 0.1553 1.1016 0.4228 0.078 Uiso 1 1 calc R U . . .
H28B H 0.0750 1.1059 0.3565 0.078 Uiso 1 1 calc R U . . .
H28C H 0.2695 1.0842 0.3586 0.078 Uiso 1 1 calc R U . . .
C29 C 0.0520(3) 0.8626(3) 0.42807(13) 0.0480(7) Uani 1 1 d . . . . .
H29A H 0.0590 0.7590 0.4269 0.072 Uiso 1 1 calc R U . . .
H29B H -0.0531 0.9177 0.4122 0.072 Uiso 1 1 calc R U . . .
H29C H 0.0591 0.8879 0.4716 0.072 Uiso 1 1 calc R U . . .
C30 C 0.8307(3) 0.9265(3) 0.28346(13) 0.0456(7) Uani 1 1 d . . . . .
H30A H 0.9062 0.8286 0.2772 0.055 Uiso 1 1 calc R U . . .
C31 C 0.6972(4) 0.9616(3) 0.32872(12) 0.0509(8) Uani 1 1 d . . . . .
H31A H 0.6608 0.8937 0.3608 0.061 Uiso 1 1 calc R U . . .
C32 C 0.6281(3) 1.1119(3) 0.32160(12) 0.0503(7) Uani 1 1 d . . . . .
H32A H 0.5356 1.1655 0.3457 0.060 Uiso 1 1 calc R U . . .
C33 C 0.7184(3) 1.1687(3) 0.27318(13) 0.0447(7) Uani 1 1 d . . . . .
H33A H 0.6992 1.2727 0.2588 0.054 Uiso 1 1 calc R U . . .
C34 C 0.8413(3) 1.0557(3) 0.24988(12) 0.0421(6) Uani 1 1 d . . . . .
H34A H 0.9255 1.0643 0.2151 0.051 Uiso 1 1 calc R U . . .
C35 C 0.6536(3) 0.9833(3) 0.15776(11) 0.0336(6) Uani 1 1 d . . . . .
O35 O 0.6879(2) 0.9703(2) 0.10430(8) 0.0520(5) Uani 1 1 d . . . . .
C36 C 0.4026(3) 1.0832(3) 0.23106(11) 0.0351(6) Uani 1 1 d . . . . .
O36 O 0.2626(2) 1.1373(2) 0.22678(9) 0.0515(5) 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 C36 1.727(3) . ?
Fe1 C35 1.744(3) . ?
Fe1 C32 2.080(3) . ?
Fe1 C31 2.098(2) . ?
Fe1 C34 2.101(2) . ?
Fe1 C33 2.104(2) . ?
Fe1 C30 2.105(3) . ?
Fe1 Mg1 2.5190(7) . ?
Mg1 N1 2.0331(18) . ?
Mg1 N3 2.0407(16) . ?
Mg1 C36 2.750(2) . ?
N1 C1 1.328(3) . ?
N1 C6 1.450(2) . ?
C1 C2 1.411(3) . ?
C1 C4 1.507(3) . ?
C2 C3 1.397(3) . ?
C3 N3 1.333(3) . ?
C3 C5 1.518(3) . ?
N3 C18 1.440(3) . ?
C6 C11 1.399(3) . ?
C6 C7 1.405(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.521(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.372(3) . ?
C10 C11 1.395(3) . ?
C11 C15 1.525(3) . ?
C12 C14 1.527(3) . ?
C12 C13 1.528(4) . ?
C15 C16 1.524(4) . ?
C15 C17 1.528(3) . ?
C18 C23 1.403(3) . ?
C18 C19 1.412(3) . ?
C19 C20 1.386(3) . ?
C19 C24 1.524(3) . ?
C20 C21 1.384(3) . ?
C21 C22 1.379(3) . ?
C22 C23 1.394(3) . ?
C23 C27 1.521(3) . ?
C24 C26 1.522(3) . ?
C24 C25 1.530(3) . ?
C27 C28 1.525(4) . ?
C27 C29 1.535(3) . ?
C30 C31 1.410(4) . ?
C30 C34 1.410(4) . ?
C31 C32 1.412(4) . ?
C32 C33 1.400(4) . ?
C33 C34 1.381(4) . ?
C35 O35 1.157(3) . ?
C36 O36 1.169(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 Fe1 C35 94.24(11) . . ?
C36 Fe1 C32 97.38(12) . . ?
C35 Fe1 C32 154.78(11) . . ?
C36 Fe1 C31 118.32(12) . . ?
C35 Fe1 C31 145.09(13) . . ?
C32 Fe1 C31 39.51(12) . . ?
C36 Fe1 C34 148.10(11) . . ?
C35 Fe1 C34 93.99(11) . . ?
C32 Fe1 C34 64.89(11) . . ?
C31 Fe1 C34 65.51(10) . . ?
C36 Fe1 C33 111.36(12) . . ?
C35 Fe1 C33 115.70(11) . . ?
C32 Fe1 C33 39.08(11) . . ?
C31 Fe1 C33 65.94(10) . . ?
C34 Fe1 C33 38.36(10) . . ?
C36 Fe1 C30 157.45(11) . . ?
C35 Fe1 C30 107.30(12) . . ?
C32 Fe1 C30 65.66(11) . . ?
C31 Fe1 C30 39.20(11) . . ?
C34 Fe1 C30 39.18(10) . . ?
C33 Fe1 C30 65.50(11) . . ?
C36 Fe1 Mg1 78.29(8) . . ?
C35 Fe1 Mg1 85.70(8) . . ?
C32 Fe1 Mg1 118.54(9) . . ?
C31 Fe1 Mg1 88.81(8) . . ?
C34 Fe1 Mg1 133.08(8) . . ?
C33 Fe1 Mg1 154.70(7) . . ?
C30 Fe1 Mg1 96.36(8) . . ?
N1 Mg1 N3 93.22(7) . . ?
N1 Mg1 Fe1 134.98(5) . . ?
N3 Mg1 Fe1 131.77(6) . . ?
N1 Mg1 C36 123.98(7) . . ?
N3 Mg1 C36 122.87(7) . . ?
Fe1 Mg1 C36 37.95(5) . . ?
C1 N1 C6 117.58(17) . . ?
C1 N1 Mg1 124.45(13) . . ?
C6 N1 Mg1 117.55(12) . . ?
N1 C1 C2 123.80(19) . . ?
N1 C1 C4 119.98(17) . . ?
C2 C1 C4 116.19(17) . . ?
C3 C2 C1 129.50(19) . . ?
N3 C3 C2 124.52(17) . . ?
N3 C3 C5 119.15(19) . . ?
C2 C3 C5 116.30(18) . . ?
C3 N3 C18 118.50(16) . . ?
C3 N3 Mg1 123.57(14) . . ?
C18 N3 Mg1 117.83(13) . . ?
C11 C6 C7 121.24(18) . . ?
C11 C6 N1 118.43(17) . . ?
C7 C6 N1 120.26(18) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C12 119.18(19) . . ?
C6 C7 C12 122.68(18) . . ?
C9 C8 C7 121.0(2) . . ?
C10 C9 C8 120.2(2) . . ?
C9 C10 C11 121.2(2) . . ?
C10 C11 C6 118.28(19) . . ?
C10 C11 C15 118.89(19) . . ?
C6 C11 C15 122.82(18) . . ?
C7 C12 C14 112.3(2) . . ?
C7 C12 C13 110.9(2) . . ?
C14 C12 C13 108.9(2) . . ?
C16 C15 C11 112.3(2) . . ?
C16 C15 C17 110.7(2) . . ?
C11 C15 C17 110.38(19) . . ?
C23 C18 C19 120.56(19) . . ?
C23 C18 N3 120.12(18) . . ?
C19 C18 N3 119.18(18) . . ?
C20 C19 C18 118.5(2) . . ?
C20 C19 C24 120.35(19) . . ?
C18 C19 C24 121.13(19) . . ?
C21 C20 C19 121.3(2) . . ?
C22 C21 C20 119.7(2) . . ?
C21 C22 C23 121.3(2) . . ?
C22 C23 C18 118.5(2) . . ?
C22 C23 C27 119.0(2) . . ?
C18 C23 C27 122.4(2) . . ?
C26 C24 C19 111.61(19) . . ?
C26 C24 C25 110.6(2) . . ?
C19 C24 C25 112.2(2) . . ?
C23 C27 C28 112.4(2) . . ?
C23 C27 C29 110.48(19) . . ?
C28 C27 C29 109.9(2) . . ?
C31 C30 C34 107.3(3) . . ?
C31 C30 Fe1 70.11(15) . . ?
C34 C30 Fe1 70.25(14) . . ?
C30 C31 C32 107.0(2) . . ?
C30 C31 Fe1 70.69(15) . . ?
C32 C31 Fe1 69.57(14) . . ?
C33 C32 C31 108.8(2) . . ?
C33 C32 Fe1 71.38(15) . . ?
C31 C32 Fe1 70.92(16) . . ?
C34 C33 C32 107.5(2) . . ?
C34 C33 Fe1 70.71(15) . . ?
C32 C33 Fe1 69.54(15) . . ?
C33 C34 C30 109.3(2) . . ?
C33 C34 Fe1 70.93(15) . . ?
C30 C34 Fe1 70.56(14) . . ?
O35 C35 Fe1 174.9(2) . . ?
O36 C36 Fe1 176.0(2) . . ?
O36 C36 Mg1 120.15(18) . . ?
Fe1 C36 Mg1 63.76(8) . . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1876801'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C65 H87 F Fe Mg2 N4 O2, 1.5(C6 H14)'
_chemical_formula_sum            'C74 H108 F Fe Mg2 N4 O2'
_chemical_formula_weight         1209.11

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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.05485(17)
_cell_length_b                   26.9731(3)
_cell_length_c                   20.1112(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.1017(12)
_cell_angle_gamma                90
_cell_volume                     7246.87(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6794
_cell_measurement_theta_min      3.6750
_cell_measurement_theta_max      73.4750

_exptl_crystal_description       tablets
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             2620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.194
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            22343
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.277
_diffrn_reflns_theta_max         73.817
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             13842
_reflns_number_gt                10366
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+0.1258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13842
_refine_ls_number_parameters     799
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1306
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.29310(3) 0.15836(2) 0.10744(2) 0.03787(10) Uani 1 1 d . . . . .
Mg1 Mg 0.14673(5) 0.13842(2) 0.27044(3) 0.03008(14) Uani 1 1 d . . . . .
Mg2 Mg 0.37777(5) 0.21318(2) 0.33022(3) 0.03059(14) Uani 1 1 d . . . . .
F1 F 0.26162(9) 0.17515(5) 0.31548(6) 0.0373(3) Uani 1 1 d . . . . .
N1 N 0.13978(13) 0.06329(6) 0.26515(9) 0.0345(4) Uani 1 1 d . . . . .
C1 C 0.09828(17) 0.03709(8) 0.30511(12) 0.0399(5) Uani 1 1 d . . . . .
C2 C 0.04765(18) 0.05852(9) 0.34802(12) 0.0431(5) Uani 1 1 d . . . . .
H2A H 0.0344 0.0366 0.3811 0.052 Uiso 1 1 calc R U . . .
C3 C 0.01347(17) 0.10708(9) 0.34996(11) 0.0387(5) Uani 1 1 d . . . . .
N3 N 0.03856(13) 0.14586(7) 0.31738(9) 0.0334(4) Uani 1 1 d . . . . .
C4 C 0.0999(2) -0.01882(9) 0.30400(16) 0.0587(7) Uani 1 1 d . . . . .
H4A H 0.0363 -0.0311 0.2724 0.088 Uiso 1 1 calc R U . . .
H4B H 0.1095 -0.0315 0.3513 0.088 Uiso 1 1 calc R U . . .
H4C H 0.1550 -0.0301 0.2876 0.088 Uiso 1 1 calc R U . . .
C5 C -0.0597(2) 0.11424(10) 0.39061(15) 0.0542(6) Uani 1 1 d . . . . .
H5A H -0.0269 0.1323 0.4339 0.081 Uiso 1 1 calc R U . . .
H5B H -0.0820 0.0818 0.4020 0.081 Uiso 1 1 calc R U . . .
H5C H -0.1176 0.1332 0.3623 0.081 Uiso 1 1 calc R U . . .
C6 C 0.16761(17) 0.03738(7) 0.21119(11) 0.0358(4) Uani 1 1 d . . . . .
C7 C 0.09228(18) 0.02449(8) 0.14948(12) 0.0416(5) Uani 1 1 d . . . . .
C8 C 0.1207(2) 0.00043(9) 0.09729(12) 0.0498(6) Uani 1 1 d . . . . .
H8A H 0.0707 -0.0087 0.0552 0.060 Uiso 1 1 calc R U . . .
C9 C 0.2183(2) -0.01029(10) 0.10490(13) 0.0509(6) Uani 1 1 d . . . . .
H9A H 0.2355 -0.0270 0.0687 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2924(2) 0.00331(9) 0.16568(13) 0.0468(5) Uani 1 1 d . . . . .
H10A H 0.3603 -0.0042 0.1707 0.056 Uiso 1 1 calc R U . . .
C11 C 0.26883(17) 0.02786(8) 0.21966(12) 0.0397(5) Uani 1 1 d . . . . .
C12 C -0.01810(19) 0.03664(10) 0.13665(13) 0.0510(6) Uani 1 1 d . . . . .
H12A H -0.0256 0.0503 0.1810 0.061 Uiso 1 1 calc R U . . .
C13 C -0.0533(2) 0.07601(11) 0.08002(14) 0.0586(7) Uani 1 1 d . . . . .
H13A H -0.0142 0.1064 0.0949 0.088 Uiso 1 1 calc R U . . .
H13B H -0.1243 0.0830 0.0722 0.088 Uiso 1 1 calc R U . . .
H13C H -0.0439 0.0639 0.0365 0.088 Uiso 1 1 calc R U . . .
C14 C -0.0844(2) -0.00972(13) 0.1165(2) 0.0729(8) Uani 1 1 d . . . . .
H14A H -0.0801 -0.0230 0.0722 0.109 Uiso 1 1 calc R U . . .
H14B H -0.1539 -0.0009 0.1114 0.109 Uiso 1 1 calc R U . . .
H14C H -0.0613 -0.0349 0.1532 0.109 Uiso 1 1 calc R U . . .
C15 C 0.35088(18) 0.04236(9) 0.28577(13) 0.0465(5) Uani 1 1 d . . . . .
H15A H 0.3250 0.0708 0.3071 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3736(3) 0.00115(15) 0.33808(17) 0.0920(13) Uani 1 1 d . . . . .
H16A H 0.3122 -0.0086 0.3480 0.138 Uiso 1 1 calc R U . . .
H16B H 0.4234 0.0124 0.3814 0.138 Uiso 1 1 calc R U . . .
H16C H 0.4001 -0.0273 0.3192 0.138 Uiso 1 1 calc R U . . .
C17 C 0.4457(2) 0.05978(14) 0.27264(18) 0.0728(9) Uani 1 1 d . . . . .
H17A H 0.4793 0.0315 0.2590 0.109 Uiso 1 1 calc R U . . .
H17B H 0.4904 0.0747 0.3154 0.109 Uiso 1 1 calc R U . . .
H17C H 0.4290 0.0845 0.2350 0.109 Uiso 1 1 calc R U . . .
C18 C -0.01145(15) 0.19221(8) 0.31837(11) 0.0358(4) Uani 1 1 d . . . . .
C19 C 0.01910(16) 0.22390(9) 0.37680(12) 0.0394(5) Uani 1 1 d . . . . .
C20 C -0.03235(19) 0.26868(10) 0.37450(14) 0.0484(6) Uani 1 1 d . . . . .
H20A H -0.0126 0.2904 0.4136 0.058 Uiso 1 1 calc R U . . .
C21 C -0.11081(19) 0.28181(10) 0.31688(16) 0.0538(6) Uani 1 1 d . . . . .
H21A H -0.1460 0.3119 0.3169 0.065 Uiso 1 1 calc R U . . .
C22 C -0.13841(17) 0.25106(10) 0.25883(15) 0.0497(6) Uani 1 1 d . . . . .
H22A H -0.1915 0.2608 0.2187 0.060 Uiso 1 1 calc R U . . .
C23 C -0.08993(16) 0.20617(9) 0.25819(12) 0.0400(5) Uani 1 1 d . . . . .
C24 C 0.10842(19) 0.21288(10) 0.44013(12) 0.0457(5) Uani 1 1 d . . . . .
H24A H 0.1294 0.1779 0.4361 0.055 Uiso 1 1 calc R U . . .
C25 C 0.0843(2) 0.21767(14) 0.50952(14) 0.0670(8) Uani 1 1 d . . . . .
H25A H 0.0699 0.2524 0.5170 0.100 Uiso 1 1 calc R U . . .
H25B H 0.1419 0.2064 0.5482 0.100 Uiso 1 1 calc R U . . .
H25C H 0.0259 0.1972 0.5075 0.100 Uiso 1 1 calc R U . . .
C26 C 0.19713(18) 0.24677(10) 0.44173(13) 0.0498(6) Uani 1 1 d . . . . .
H26A H 0.2144 0.2425 0.3985 0.075 Uiso 1 1 calc R U . . .
H26B H 0.2549 0.2380 0.4819 0.075 Uiso 1 1 calc R U . . .
H26C H 0.1786 0.2814 0.4459 0.075 Uiso 1 1 calc R U . . .
C27 C -0.12163(18) 0.17339(10) 0.19352(13) 0.0459(5) Uani 1 1 d . . . . .
H27A H -0.0629 0.1518 0.1956 0.055 Uiso 1 1 calc R U . . .
C28 C -0.1453(3) 0.20235(14) 0.12566(16) 0.0799(10) Uani 1 1 d . . . . .
H28A H -0.2025 0.2243 0.1214 0.120 Uiso 1 1 calc R U . . .
H28B H -0.1616 0.1792 0.0861 0.120 Uiso 1 1 calc R U . . .
H28C H -0.0869 0.2222 0.1256 0.120 Uiso 1 1 calc R U . . .
C29 C -0.2062(3) 0.13903(18) 0.1943(2) 0.1042(16) Uani 1 1 d . . . . .
H29A H -0.1892 0.1219 0.2394 0.156 Uiso 1 1 calc R U . . .
H29B H -0.2166 0.1146 0.1566 0.156 Uiso 1 1 calc R U . . .
H29C H -0.2676 0.1583 0.1874 0.156 Uiso 1 1 calc R U . . .
N31 N 0.38725(13) 0.28791(6) 0.32972(8) 0.0325(3) Uani 1 1 d . . . . .
C31 C 0.42257(16) 0.31337(8) 0.38918(10) 0.0355(4) Uani 1 1 d . . . . .
C32 C 0.46907(16) 0.29147(8) 0.45476(10) 0.0360(4) Uani 1 1 d . . . . .
H32A H 0.4816 0.3134 0.4935 0.043 Uiso 1 1 calc R U . . .
C33 C 0.49983(15) 0.24223(8) 0.47181(10) 0.0322(4) Uani 1 1 d . . . . .
N33 N 0.47481(12) 0.20429(6) 0.42744(8) 0.0308(3) Uani 1 1 d . . . . .
C34 C 0.4149(2) 0.36924(9) 0.38868(13) 0.0494(6) Uani 1 1 d . . . . .
H34A H 0.4268 0.3823 0.3465 0.074 Uiso 1 1 calc R U . . .
H34B H 0.4650 0.3827 0.4302 0.074 Uiso 1 1 calc R U . . .
H34C H 0.3478 0.3789 0.3890 0.074 Uiso 1 1 calc R U . . .
C35 C 0.56852(18) 0.23410(9) 0.54524(11) 0.0430(5) Uani 1 1 d . . . . .
H35A H 0.5597 0.2003 0.5603 0.065 Uiso 1 1 calc R U . . .
H35B H 0.5524 0.2580 0.5769 0.065 Uiso 1 1 calc R U . . .
H35C H 0.6381 0.2387 0.5463 0.065 Uiso 1 1 calc R U . . .
C36 C 0.35681(16) 0.31460(8) 0.26445(10) 0.0344(4) Uani 1 1 d . . . . .
C37 C 0.42543(17) 0.31917(9) 0.22648(12) 0.0422(5) Uani 1 1 d . . . . .
C38 C 0.3942(2) 0.34339(10) 0.16210(13) 0.0504(6) Uani 1 1 d . . . . .
H38A H 0.4395 0.3467 0.1359 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2992(2) 0.36257(10) 0.13568(12) 0.0507(6) Uani 1 1 d . . . . .
H39A H 0.2798 0.3793 0.0920 0.061 Uiso 1 1 calc R U . . .
C40 C 0.23173(18) 0.35741(9) 0.17293(12) 0.0439(5) Uani 1 1 d . . . . .
H40A H 0.1659 0.3703 0.1542 0.053 Uiso 1 1 calc R U . . .
C41 C 0.25911(16) 0.33351(8) 0.23760(11) 0.0360(4) Uani 1 1 d . . . . .
C42 C 0.53120(19) 0.29915(12) 0.25486(14) 0.0554(7) Uani 1 1 d . . . . .
H42A H 0.5304 0.2725 0.2892 0.067 Uiso 1 1 calc R U . . .
C43 C 0.5684(3) 0.27567(15) 0.19823(19) 0.0776(10) Uani 1 1 d . . . . .
H43A H 0.5190 0.2515 0.1717 0.116 Uiso 1 1 calc R U . . .
H43B H 0.6323 0.2589 0.2202 0.116 Uiso 1 1 calc R U . . .
H43C H 0.5776 0.3016 0.1666 0.116 Uiso 1 1 calc R U . . .
C44 C 0.6031(2) 0.33924(16) 0.2947(2) 0.0839(11) Uani 1 1 d . . . . .
H44A H 0.6029 0.3670 0.2632 0.126 Uiso 1 1 calc R U . . .
H44B H 0.6709 0.3255 0.3125 0.126 Uiso 1 1 calc R U . . .
H44C H 0.5818 0.3510 0.3339 0.126 Uiso 1 1 calc R U . . .
C45 C 0.18224(17) 0.32547(9) 0.27552(12) 0.0398(5) Uani 1 1 d . . . . .
H45A H 0.2188 0.3151 0.3245 0.048 Uiso 1 1 calc R U . . .
C46 C 0.1221(2) 0.37236(11) 0.27902(17) 0.0618(7) Uani 1 1 d . . . . .
H46A H 0.1682 0.3992 0.3008 0.093 Uiso 1 1 calc R U . . .
H46B H 0.0774 0.3656 0.3069 0.093 Uiso 1 1 calc R U . . .
H46C H 0.0824 0.3822 0.2316 0.093 Uiso 1 1 calc R U . . .
C47 C 0.11216(19) 0.28370(10) 0.24080(13) 0.0482(5) Uani 1 1 d . . . . .
H47A H 0.0730 0.2936 0.1933 0.072 Uiso 1 1 calc R U . . .
H47B H 0.0668 0.2765 0.2680 0.072 Uiso 1 1 calc R U . . .
H47C H 0.1513 0.2540 0.2387 0.072 Uiso 1 1 calc R U . . .
C48 C 0.52050(15) 0.15676(8) 0.44897(10) 0.0327(4) Uani 1 1 d . . . . .
C49 C 0.47375(16) 0.12182(8) 0.48070(11) 0.0366(4) Uani 1 1 d . . . . .
C50 C 0.51965(19) 0.07574(9) 0.49923(13) 0.0468(5) Uani 1 1 d . . . . .
H50A H 0.4898 0.0521 0.5216 0.056 Uiso 1 1 calc R U . . .
C51 C 0.60709(18) 0.06379(9) 0.48584(13) 0.0471(5) Uani 1 1 d . . . . .
H51A H 0.6369 0.0322 0.4987 0.057 Uiso 1 1 calc R U . . .
C52 C 0.65136(17) 0.09808(9) 0.45359(13) 0.0456(5) Uani 1 1 d . . . . .
H52A H 0.7111 0.0896 0.4437 0.055 Uiso 1 1 calc R U . . .
C53 C 0.60967(16) 0.14481(9) 0.43546(11) 0.0387(5) Uani 1 1 d . . . . .
C54 C 0.37634(18) 0.13300(9) 0.49544(13) 0.0445(5) Uani 1 1 d . . . . .
H54A H 0.3521 0.1661 0.4746 0.053 Uiso 1 1 calc R U . . .
C55 C 0.3913(3) 0.13594(17) 0.57429(18) 0.0851(12) Uani 1 1 d . . . . .
H55A H 0.4097 0.1032 0.5954 0.128 Uiso 1 1 calc R U . . .
H55B H 0.3290 0.1469 0.5819 0.128 Uiso 1 1 calc R U . . .
H55C H 0.4449 0.1596 0.5960 0.128 Uiso 1 1 calc R U . . .
C56 C 0.29563(19) 0.09509(11) 0.46225(15) 0.0543(6) Uani 1 1 d . . . . .
H56A H 0.2866 0.0929 0.4120 0.081 Uiso 1 1 calc R U . . .
H56B H 0.2326 0.1053 0.4694 0.081 Uiso 1 1 calc R U . . .
H56C H 0.3157 0.0626 0.4840 0.081 Uiso 1 1 calc R U . . .
C57 C 0.66365(19) 0.18195(10) 0.40287(14) 0.0486(6) Uani 1 1 d . . . . .
H57A H 0.6245 0.2135 0.3952 0.058 Uiso 1 1 calc R U . . .
C58 C 0.6675(2) 0.16403(13) 0.33137(15) 0.0609(7) Uani 1 1 d . . . . .
H58A H 0.7007 0.1317 0.3367 0.091 Uiso 1 1 calc R U . . .
H58B H 0.7050 0.1880 0.3126 0.091 Uiso 1 1 calc R U . . .
H58C H 0.5992 0.1610 0.2992 0.091 Uiso 1 1 calc R U . . .
C59 C 0.7683(2) 0.19332(11) 0.45148(16) 0.0585(7) Uani 1 1 d . . . . .
H59A H 0.7637 0.2063 0.4959 0.088 Uiso 1 1 calc R U . . .
H59B H 0.8000 0.2181 0.4297 0.088 Uiso 1 1 calc R U . . .
H59C H 0.8084 0.1629 0.4601 0.088 Uiso 1 1 calc R U . . .
C60 C 0.3359(3) 0.10096(12) 0.05192(18) 0.0773(11) Uani 1 1 d . . . . .
H60A H 0.3525 0.0682 0.0689 0.093 Uiso 1 1 calc R U . . .
C61 C 0.4012(2) 0.14088(13) 0.05964(15) 0.0637(8) Uani 1 1 d . . . . .
H61A H 0.4709 0.1402 0.0841 0.076 Uiso 1 1 calc R U . . .
C62 C 0.3477(2) 0.18242(12) 0.02548(14) 0.0585(7) Uani 1 1 d . . . . .
H62A H 0.3752 0.2142 0.0223 0.070 Uiso 1 1 calc R U . . .
C63 C 0.2487(2) 0.16943(14) -0.00255(13) 0.0672(8) Uani 1 1 d . . . . .
H63A H 0.1956 0.1904 -0.0282 0.081 Uiso 1 1 calc R U . . .
C64 C 0.2408(3) 0.11865(16) 0.01415(17) 0.0856(13) Uani 1 1 d . . . . .
H64A H 0.1808 0.0998 0.0017 0.103 Uiso 1 1 calc R U . . .
C65 C 0.19785(16) 0.15846(8) 0.14220(10) 0.0365(4) Uani 1 1 d . . . . .
O65 O 0.13554(11) 0.15930(6) 0.17205(7) 0.0391(3) Uani 1 1 d . . . . .
C66 C 0.36252(17) 0.17911(10) 0.18629(12) 0.0445(5) Uani 1 1 d . . . . .
O66 O 0.40865(13) 0.19191(8) 0.24451(9) 0.0555(5) Uani 1 1 d . . . . .
C71 C 0.0644(13) 0.0729(7) 0.5684(10) 0.134(5) Uiso 0.363(3) 1 d D U P A 1
H71A H 0.0391 0.0728 0.5172 0.201 Uiso 0.363(3) 1 calc R U P A 1
H71B H 0.0122 0.0606 0.5872 0.201 Uiso 0.363(3) 1 calc R U P A 1
H71C H 0.0830 0.1067 0.5851 0.201 Uiso 0.363(3) 1 calc R U P A 1
C72 C 0.1496(17) 0.0417(10) 0.5913(11) 0.173(6) Uiso 0.363(3) 1 d D U P A 1
H72A H 0.2019 0.0538 0.5717 0.207 Uiso 0.363(3) 1 calc R U P A 1
H72B H 0.1311 0.0076 0.5737 0.207 Uiso 0.363(3) 1 calc R U P A 1
C73 C 0.1899(16) 0.0408(10) 0.6683(11) 0.173(6) Uiso 0.363(3) 1 d D U P A 1
H73A H 0.1369 0.0543 0.6860 0.208 Uiso 0.363(3) 1 calc R U P A 1
H73B H 0.1980 0.0055 0.6823 0.208 Uiso 0.363(3) 1 calc R U P A 1
C74 C 0.2815(18) 0.0654(9) 0.7066(13) 0.205(6) Uiso 0.363(3) 1 d D U P A 1
H74A H 0.2613 0.0959 0.7261 0.246 Uiso 0.363(3) 1 calc R U P A 1
H74B H 0.3127 0.0763 0.6713 0.246 Uiso 0.363(3) 1 calc R U P A 1
C75 C 0.362(2) 0.0434(12) 0.7632(16) 0.230(7) Uiso 0.363(3) 1 d D U P A 1
H75A H 0.3816 0.0665 0.8034 0.276 Uiso 0.363(3) 1 calc R U P A 1
H75B H 0.4205 0.0373 0.7474 0.276 Uiso 0.363(3) 1 calc R U P A 1
C76 C 0.326(3) -0.0047(12) 0.7853(18) 0.243(8) Uiso 0.363(3) 1 d D U P A 1
H76A H 0.3802 -0.0194 0.8235 0.364 Uiso 0.363(3) 1 calc R U P A 1
H76B H 0.2682 0.0016 0.8014 0.364 Uiso 0.363(3) 1 calc R U P A 1
H76C H 0.3070 -0.0276 0.7455 0.364 Uiso 0.363(3) 1 calc R U P A 1
C71' C 0.1391(16) 0.0682(8) 0.6253(13) 0.156(6) Uiso 0.331(3) 1 d D U P B 2
H71D H 0.0907 0.0723 0.5786 0.233 Uiso 0.331(3) 1 calc R U P B 2
H71E H 0.1033 0.0620 0.6593 0.233 Uiso 0.331(3) 1 calc R U P B 2
H71F H 0.1792 0.0985 0.6383 0.233 Uiso 0.331(3) 1 calc R U P B 2
C72' C 0.2075(19) 0.0246(9) 0.6250(12) 0.148(5) Uiso 0.331(3) 1 d D U P B 2
H72C H 0.1636 -0.0046 0.6089 0.178 Uiso 0.331(3) 1 calc R U P B 2
H72D H 0.2388 0.0316 0.5881 0.178 Uiso 0.331(3) 1 calc R U P B 2
C73' C 0.2873(19) 0.0090(12) 0.6862(13) 0.211(7) Uiso 0.331(3) 1 d D U P B 2
H73C H 0.3188 -0.0198 0.6709 0.253 Uiso 0.331(3) 1 calc R U P B 2
H73D H 0.3374 0.0360 0.6958 0.253 Uiso 0.331(3) 1 calc R U P B 2
C74' C 0.279(3) -0.0046(11) 0.7528(14) 0.229(8) Uiso 0.331(3) 1 d D U P B 2
H74C H 0.3326 -0.0283 0.7765 0.275 Uiso 0.331(3) 1 calc R U P B 2
H74D H 0.2135 -0.0206 0.7470 0.275 Uiso 0.331(3) 1 calc R U P B 2
C75' C 0.288(2) 0.0417(13) 0.7955(19) 0.230(7) Uiso 0.331(3) 1 d D U P B 2
H75C H 0.2297 0.0635 0.7752 0.276 Uiso 0.331(3) 1 calc R U P B 2
H75D H 0.2915 0.0334 0.8441 0.276 Uiso 0.331(3) 1 calc R U P B 2
C76' C 0.382(2) 0.0675(11) 0.7949(17) 0.203(8) Uiso 0.331(3) 1 d D U P B 2
H76D H 0.3904 0.0981 0.8225 0.304 Uiso 0.331(3) 1 calc R U P B 2
H76E H 0.4399 0.0457 0.8151 0.304 Uiso 0.331(3) 1 calc R U P B 2
H76F H 0.3783 0.0757 0.7466 0.304 Uiso 0.331(3) 1 calc R U P B 2
C71" C 0.0883(16) 0.0522(9) 0.5565(11) 0.129(5) Uiso 0.306(3) 1 d D U P C 3
H71G H 0.0441 0.0421 0.5105 0.193 Uiso 0.306(3) 1 calc R U P C 3
H71H H 0.0511 0.0514 0.5904 0.193 Uiso 0.306(3) 1 calc R U P C 3
H71I H 0.1129 0.0859 0.5537 0.193 Uiso 0.306(3) 1 calc R U P C 3
C72" C 0.1761(19) 0.0168(10) 0.5797(13) 0.176(7) Uiso 0.306(3) 1 d D U P C 3
H72E H 0.1540 -0.0175 0.5841 0.211 Uiso 0.306(3) 1 calc R U P C 3
H72F H 0.2164 0.0173 0.5471 0.211 Uiso 0.306(3) 1 calc R U P C 3
C73" C 0.232(2) 0.0381(12) 0.6489(13) 0.188(7) Uiso 0.306(3) 1 d D U P C 3
H73E H 0.3038 0.0388 0.6510 0.226 Uiso 0.306(3) 1 calc R U P C 3
H73F H 0.2109 0.0731 0.6484 0.226 Uiso 0.306(3) 1 calc R U P C 3
C74" C 0.229(2) 0.0173(14) 0.7139(14) 0.210(7) Uiso 0.306(3) 1 d D U P C 3
H74E H 0.2144 -0.0186 0.7064 0.252 Uiso 0.306(3) 1 calc R U P C 3
H74F H 0.1721 0.0325 0.7254 0.252 Uiso 0.306(3) 1 calc R U P C 3
C75" C 0.319(3) 0.0226(13) 0.7753(17) 0.213(7) Uiso 0.306(3) 1 d D U P C 3
H75E H 0.3779 0.0198 0.7587 0.256 Uiso 0.306(3) 1 calc R U P C 3
H75F H 0.3205 -0.0061 0.8063 0.256 Uiso 0.306(3) 1 calc R U P C 3
C76" C 0.332(3) 0.0686(13) 0.8192(17) 0.220(9) Uiso 0.306(3) 1 d D U P C 3
H76G H 0.3944 0.0665 0.8578 0.329 Uiso 0.306(3) 1 calc R U P C 3
H76H H 0.3331 0.0977 0.7904 0.329 Uiso 0.306(3) 1 calc R U P C 3
H76I H 0.2754 0.0716 0.8382 0.329 Uiso 0.306(3) 1 calc R U P C 3
C81 C 0.6132(4) 0.1000(2) -0.0196(3) 0.1233(18) Uani 1 1 d . . . . .
H81A H 0.6338 0.0919 -0.0606 0.185 Uiso 1 1 calc R U . . .
H81B H 0.6649 0.1203 0.0129 0.185 Uiso 1 1 calc R U . . .
H81C H 0.5501 0.1185 -0.0345 0.185 Uiso 1 1 calc R U . . .
C82 C 0.5990(5) 0.0537(3) 0.0156(4) 0.143(2) Uani 1 1 d . . . . .
H82A H 0.6587 0.0326 0.0212 0.172 Uiso 1 1 calc R U . . .
H82B H 0.5979 0.0625 0.0631 0.172 Uiso 1 1 calc R U . . .
C83 C 0.5105(4) 0.02347(19) -0.0173(3) 0.1139(17) Uani 1 1 d . . . . .
H83A H 0.5134 0.0140 -0.0642 0.137 Uiso 1 1 calc R U . . .
H83B H 0.4514 0.0453 -0.0249 0.137 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C66 1.679(2) . ?
Fe1 C65 1.692(2) . ?
Fe1 C64 2.086(3) . ?
Fe1 C61 2.088(3) . ?
Fe1 C60 2.103(3) . ?
Fe1 C62 2.124(2) . ?
Fe1 C63 2.125(3) . ?
Mg1 F1 1.8710(13) . ?
Mg1 O65 2.0160(15) . ?
Mg1 N1 2.0301(19) . ?
Mg1 N3 2.0333(17) . ?
Mg1 Mg2 3.6918(9) . ?
Mg2 F1 1.8719(13) . ?
Mg2 O66 1.9885(17) . ?
Mg2 N31 2.0203(19) . ?
Mg2 N33 2.0207(17) . ?
N1 C1 1.333(3) . ?
N1 C6 1.443(3) . ?
C1 C2 1.402(3) . ?
C1 C4 1.508(3) . ?
C2 C3 1.400(3) . ?
C3 N3 1.339(3) . ?
C3 C5 1.512(3) . ?
N3 C18 1.437(3) . ?
C6 C7 1.402(3) . ?
C6 C11 1.403(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.527(3) . ?
C8 C9 1.362(4) . ?
C9 C10 1.386(4) . ?
C10 C11 1.396(3) . ?
C11 C15 1.516(3) . ?
C12 C13 1.523(4) . ?
C12 C14 1.536(4) . ?
C15 C16 1.495(4) . ?
C15 C17 1.512(4) . ?
C18 C19 1.408(3) . ?
C18 C23 1.412(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.514(3) . ?
C20 C21 1.375(4) . ?
C21 C22 1.386(4) . ?
C22 C23 1.391(3) . ?
C23 C27 1.520(3) . ?
C24 C26 1.538(4) . ?
C24 C25 1.540(3) . ?
C27 C29 1.511(4) . ?
C27 C28 1.517(4) . ?
N31 C31 1.334(3) . ?
N31 C36 1.441(3) . ?
C31 C32 1.407(3) . ?
C31 C34 1.511(3) . ?
C32 C33 1.406(3) . ?
C33 N33 1.331(3) . ?
C33 C35 1.508(3) . ?
N33 C48 1.439(3) . ?
C36 C41 1.406(3) . ?
C36 C37 1.409(3) . ?
C37 C38 1.394(3) . ?
C37 C42 1.517(4) . ?
C38 C39 1.376(4) . ?
C39 C40 1.386(4) . ?
C40 C41 1.394(3) . ?
C41 C45 1.519(3) . ?
C42 C44 1.526(5) . ?
C42 C43 1.530(4) . ?
C45 C47 1.517(3) . ?
C45 C46 1.535(3) . ?
C48 C53 1.400(3) . ?
C48 C49 1.410(3) . ?
C49 C50 1.397(3) . ?
C49 C54 1.518(3) . ?
C50 C51 1.376(4) . ?
C51 C52 1.383(4) . ?
C52 C53 1.390(3) . ?
C53 C57 1.523(3) . ?
C54 C56 1.519(3) . ?
C54 C55 1.535(4) . ?
C57 C59 1.523(4) . ?
C57 C58 1.534(4) . ?
C60 C61 1.392(5) . ?
C60 C64 1.400(6) . ?
C61 C62 1.404(4) . ?
C62 C63 1.374(4) . ?
C63 C64 1.423(5) . ?
C65 O65 1.206(3) . ?
C66 O66 1.200(3) . ?
C71 C72 1.418(17) . ?
C72 C73 1.476(17) . ?
C73 C74 1.439(17) . ?
C74 C75 1.455(17) . ?
C75 C76 1.505(19) . ?
C71' C72' 1.520(17) . ?
C72' C73' 1.447(17) . ?
C73' C74' 1.428(18) . ?
C74' C75' 1.498(19) . ?
C75' C76' 1.497(18) . ?
C71" C72" 1.514(17) . ?
C72" C73" 1.486(18) . ?
C73" C74" 1.438(18) . ?
C74" C75" 1.470(18) . ?
C75" C76" 1.502(19) . ?
C81 C82 1.480(8) . ?
C82 C83 1.463(8) . ?
C83 C83 1.517(10) 3_655 ?

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
C66 Fe1 C65 84.92(10) . . ?
C66 Fe1 C64 163.68(16) . . ?
C65 Fe1 C64 105.66(12) . . ?
C66 Fe1 C61 102.57(12) . . ?
C65 Fe1 C61 166.58(13) . . ?
C64 Fe1 C61 64.74(14) . . ?
C66 Fe1 C60 124.66(15) . . ?
C65 Fe1 C60 127.89(13) . . ?
C64 Fe1 C60 39.04(16) . . ?
C61 Fe1 C60 38.79(14) . . ?
C66 Fe1 C62 112.78(12) . . ?
C65 Fe1 C62 147.46(11) . . ?
C64 Fe1 C62 64.53(13) . . ?
C61 Fe1 C62 38.93(12) . . ?
C60 Fe1 C62 65.23(12) . . ?
C66 Fe1 C63 146.42(13) . . ?
C65 Fe1 C63 114.58(11) . . ?
C64 Fe1 C63 39.49(15) . . ?
C61 Fe1 C63 64.71(12) . . ?
C60 Fe1 C63 65.83(14) . . ?
C62 Fe1 C63 37.74(12) . . ?
F1 Mg1 O65 96.87(6) . . ?
F1 Mg1 N1 125.04(7) . . ?
O65 Mg1 N1 103.86(7) . . ?
F1 Mg1 N3 112.35(7) . . ?
O65 Mg1 N3 125.91(7) . . ?
N1 Mg1 N3 95.29(7) . . ?
F1 Mg1 Mg2 9.47(4) . . ?
O65 Mg1 Mg2 87.68(5) . . ?
N1 Mg1 Mg2 125.83(6) . . ?
N3 Mg1 Mg2 120.25(6) . . ?
F1 Mg2 O66 96.84(7) . . ?
F1 Mg2 N31 126.98(7) . . ?
O66 Mg2 N31 104.54(8) . . ?
F1 Mg2 N33 112.42(7) . . ?
O66 Mg2 N33 122.75(8) . . ?
N31 Mg2 N33 95.60(7) . . ?
F1 Mg2 Mg1 9.47(4) . . ?
O66 Mg2 Mg1 88.11(6) . . ?
N31 Mg2 Mg1 126.58(6) . . ?
N33 Mg2 Mg1 120.74(5) . . ?
Mg1 F1 Mg2 161.06(7) . . ?
C1 N1 C6 117.91(18) . . ?
C1 N1 Mg1 121.37(14) . . ?
C6 N1 Mg1 120.20(13) . . ?
N1 C1 C2 123.6(2) . . ?
N1 C1 C4 120.6(2) . . ?
C2 C1 C4 115.7(2) . . ?
C3 C2 C1 130.3(2) . . ?
N3 C3 C2 124.95(19) . . ?
N3 C3 C5 119.4(2) . . ?
C2 C3 C5 115.6(2) . . ?
C3 N3 C18 117.95(17) . . ?
C3 N3 Mg1 119.92(15) . . ?
C18 N3 Mg1 122.12(13) . . ?
C7 C6 C11 121.36(19) . . ?
C7 C6 N1 118.6(2) . . ?
C11 C6 N1 119.92(19) . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 C12 119.1(2) . . ?
C6 C7 C12 123.0(2) . . ?
C9 C8 C7 121.9(2) . . ?
C8 C9 C10 119.8(2) . . ?
C9 C10 C11 121.1(2) . . ?
C10 C11 C6 118.0(2) . . ?
C10 C11 C15 120.3(2) . . ?
C6 C11 C15 121.71(19) . . ?
C13 C12 C7 110.6(2) . . ?
C13 C12 C14 110.0(2) . . ?
C7 C12 C14 111.7(2) . . ?
C16 C15 C17 110.3(3) . . ?
C16 C15 C11 111.3(2) . . ?
C17 C15 C11 113.5(2) . . ?
C19 C18 C23 120.5(2) . . ?
C19 C18 N3 121.1(2) . . ?
C23 C18 N3 118.37(19) . . ?
C20 C19 C18 118.4(2) . . ?
C20 C19 C24 118.8(2) . . ?
C18 C19 C24 122.7(2) . . ?
C21 C20 C19 121.4(2) . . ?
C20 C21 C22 119.8(2) . . ?
C21 C22 C23 121.3(2) . . ?
C22 C23 C18 118.6(2) . . ?
C22 C23 C27 120.0(2) . . ?
C18 C23 C27 121.4(2) . . ?
C19 C24 C26 110.8(2) . . ?
C19 C24 C25 112.8(2) . . ?
C26 C24 C25 109.6(2) . . ?
C29 C27 C28 111.9(3) . . ?
C29 C27 C23 111.7(2) . . ?
C28 C27 C23 113.2(2) . . ?
C31 N31 C36 118.82(18) . . ?
C31 N31 Mg2 121.06(14) . . ?
C36 N31 Mg2 120.11(13) . . ?
N31 C31 C32 124.0(2) . . ?
N31 C31 C34 120.11(19) . . ?
C32 C31 C34 115.88(19) . . ?
C33 C32 C31 130.04(19) . . ?
N33 C33 C32 124.45(18) . . ?
N33 C33 C35 120.00(19) . . ?
C32 C33 C35 115.52(18) . . ?
C33 N33 C48 118.88(16) . . ?
C33 N33 Mg2 121.04(14) . . ?
C48 N33 Mg2 120.06(13) . . ?
C41 C36 C37 120.76(19) . . ?
C41 C36 N31 120.61(18) . . ?
C37 C36 N31 118.55(19) . . ?
C38 C37 C36 118.2(2) . . ?
C38 C37 C42 120.4(2) . . ?
C36 C37 C42 121.4(2) . . ?
C39 C38 C37 121.5(2) . . ?
C38 C39 C40 119.9(2) . . ?
C39 C40 C41 120.9(2) . . ?
C40 C41 C36 118.7(2) . . ?
C40 C41 C45 120.1(2) . . ?
C36 C41 C45 121.17(19) . . ?
C37 C42 C44 110.9(3) . . ?
C37 C42 C43 112.9(2) . . ?
C44 C42 C43 111.1(3) . . ?
C47 C45 C41 109.66(19) . . ?
C47 C45 C46 110.2(2) . . ?
C41 C45 C46 113.1(2) . . ?
C53 C48 C49 120.3(2) . . ?
C53 C48 N33 119.31(18) . . ?
C49 C48 N33 120.31(18) . . ?
C50 C49 C48 118.3(2) . . ?
C50 C49 C54 119.6(2) . . ?
C48 C49 C54 122.1(2) . . ?
C51 C50 C49 121.5(2) . . ?
C50 C51 C52 119.6(2) . . ?
C51 C52 C53 121.0(2) . . ?
C52 C53 C48 119.2(2) . . ?
C52 C53 C57 118.9(2) . . ?
C48 C53 C57 121.9(2) . . ?
C49 C54 C56 112.1(2) . . ?
C49 C54 C55 111.7(2) . . ?
C56 C54 C55 109.4(2) . . ?
C53 C57 C59 111.5(2) . . ?
C53 C57 C58 111.3(2) . . ?
C59 C57 C58 110.9(2) . . ?
C61 C60 C64 106.4(3) . . ?
C61 C60 Fe1 70.04(16) . . ?
C64 C60 Fe1 69.81(17) . . ?
C60 C61 C62 109.2(3) . . ?
C60 C61 Fe1 71.17(17) . . ?
C62 C61 Fe1 71.91(15) . . ?
C63 C62 C61 108.5(3) . . ?
C63 C62 Fe1 71.15(15) . . ?
C61 C62 Fe1 69.16(15) . . ?
C62 C63 C64 107.0(3) . . ?
C62 C63 Fe1 71.12(15) . . ?
C64 C63 Fe1 68.79(16) . . ?
C60 C64 C63 109.0(3) . . ?
C60 C64 Fe1 71.15(17) . . ?
C63 C64 Fe1 71.73(16) . . ?
O65 C65 Fe1 174.79(18) . . ?
C65 O65 Mg1 129.50(14) . . ?
O66 C66 Fe1 175.7(2) . . ?
C66 O66 Mg2 137.04(16) . . ?
C71 C72 C73 111.1(19) . . ?
C74 C73 C72 123(2) . . ?
C73 C74 C75 125(2) . . ?
C74 C75 C76 110(2) . . ?
C73' C72' C71' 123(2) . . ?
C74' C73' C72' 127(3) . . ?
C73' C74' C75' 108(2) . . ?
C76' C75' C74' 108(2) . . ?
C73" C72" C71" 101.0(18) . . ?
C74" C73" C72" 123(2) . . ?
C73" C74" C75" 118(3) . . ?
C74" C75" C76" 119(3) . . ?
C83 C82 C81 118.4(6) . . ?
C82 C83 C83 121.1(6) . 3_655 ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_S1
_database_code_depnum_ccdc_archive 'CCDC 1876802'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H68 Fe2 Mg2 N4 O4, 2(C7 H8)'
_chemical_formula_sum            'C74 H84 Fe2 Mg2 N4 O4'
_chemical_formula_weight         1253.77

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'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   12.5460(2)
_cell_length_b                   21.0025(3)
_cell_length_c                   13.5886(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.447(2)
_cell_angle_gamma                90
_cell_volume                     3354.98(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3276
_cell_measurement_theta_min      4.0350
_cell_measurement_theta_max      73.0320

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    4.044
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            10979
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.060
_diffrn_reflns_theta_max         73.842
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             6459
_reflns_number_gt                4952
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0344P)²+0.1330P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6459
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.57808(6) 0.61072(3) 0.52412(5) 0.02508(15) Uani 1 1 d . . . . .
Fe1 Fe 0.56529(3) 0.39669(2) 0.66557(3) 0.02620(9) Uani 1 1 d . . . . .
N1 N 0.56736(16) 0.67169(9) 0.63812(15) 0.0278(4) Uani 1 1 d . . . . .
C1 C 0.6565(2) 0.68211(11) 0.72429(18) 0.0303(5) Uani 1 1 d . . . . .
C2 C 0.7677(2) 0.66172(12) 0.73784(18) 0.0325(5) Uani 1 1 d . . . . .
H2A H 0.8200 0.6633 0.8080 0.039 Uiso 1 1 calc R U . . .
C3 C 0.81280(19) 0.63951(11) 0.66341(19) 0.0320(5) Uani 1 1 d . . . . .
N3 N 0.75024(15) 0.62556(9) 0.56384(15) 0.0291(4) Uani 1 1 d . . . . .
C4 C 0.6419(2) 0.71924(14) 0.8139(2) 0.0421(6) Uani 1 1 d . . . . .
H4A H 0.6114 0.7616 0.7891 0.063 Uiso 1 1 calc R U . . .
H4B H 0.7158 0.7236 0.8705 0.063 Uiso 1 1 calc R U . . .
H4C H 0.5891 0.6966 0.8404 0.063 Uiso 1 1 calc R U . . .
C5 C 0.9412(2) 0.63272(14) 0.6997(2) 0.0424(6) Uani 1 1 d . . . . .
H5A H 0.9720 0.6643 0.6638 0.051 Uiso 1 1 calc R U . . .
H5B H 0.9606 0.5899 0.6830 0.051 Uiso 1 1 calc R U . . .
H5C H 0.9738 0.6396 0.7757 0.051 Uiso 1 1 calc R U . . .
C6 C 0.46045(19) 0.69916(11) 0.63225(17) 0.0290(5) Uani 1 1 d . . . . .
C7 C 0.4308(2) 0.75902(12) 0.58556(18) 0.0327(5) Uani 1 1 d . . . . .
C8 C 0.3253(2) 0.78433(13) 0.5769(2) 0.0392(6) Uani 1 1 d . . . . .
H8A H 0.3048 0.8252 0.5461 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2493(2) 0.75177(15) 0.6120(2) 0.0442(6) Uani 1 1 d . . . . .
C10 C 0.2810(2) 0.69329(15) 0.6584(2) 0.0435(6) Uani 1 1 d . . . . .
H10A H 0.2298 0.6707 0.6833 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3862(2) 0.66611(13) 0.6702(2) 0.0370(5) Uani 1 1 d . . . . .
C12 C 0.5108(2) 0.79525(13) 0.5454(2) 0.0435(6) Uani 1 1 d . . . . .
H12A H 0.4763 0.8361 0.5161 0.065 Uiso 1 1 calc R U . . .
H12B H 0.5257 0.7703 0.4906 0.065 Uiso 1 1 calc R U . . .
H12C H 0.5825 0.8030 0.6033 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1335(3) 0.7793(2) 0.5971(3) 0.0662(10) Uani 1 1 d . . . . .
H13A H 0.1401 0.8254 0.6083 0.099 Uiso 1 1 calc R U . . .
H13B H 0.1037 0.7599 0.6478 0.099 Uiso 1 1 calc R U . . .
H13C H 0.0817 0.7704 0.5256 0.099 Uiso 1 1 calc R U . . .
C14 C 0.4168(3) 0.60240(15) 0.7238(3) 0.0531(7) Uani 1 1 d . . . . .
H14A H 0.4313 0.6074 0.7991 0.080 Uiso 1 1 calc R U . . .
H14B H 0.4852 0.5859 0.7136 0.080 Uiso 1 1 calc R U . . .
H14C H 0.3537 0.5726 0.6936 0.080 Uiso 1 1 calc R U . . .
C15 C 0.80847(18) 0.61565(11) 0.49094(18) 0.0301(5) Uani 1 1 d . . . . .
C16 C 0.8278(2) 0.55367(12) 0.4628(2) 0.0338(5) Uani 1 1 d . . . . .
C17 C 0.8791(2) 0.54533(13) 0.3880(2) 0.0375(5) Uani 1 1 d . . . . .
H17A H 0.8931 0.5033 0.3695 0.045 Uiso 1 1 calc R U . . .
C18 C 0.9105(2) 0.59663(14) 0.3397(2) 0.0390(6) Uani 1 1 d . . . . .
C19 C 0.8903(2) 0.65732(13) 0.3682(2) 0.0366(5) Uani 1 1 d . . . . .
H19A H 0.9112 0.6928 0.3355 0.044 Uiso 1 1 calc R U . . .
C20 C 0.84016(19) 0.66815(12) 0.4436(2) 0.0336(5) Uani 1 1 d . . . . .
C21 C 0.7934(3) 0.49686(12) 0.5121(2) 0.0437(6) Uani 1 1 d . . . . .
H21A H 0.7104 0.4923 0.4839 0.066 Uiso 1 1 calc R U . . .
H21B H 0.8187 0.5028 0.5884 0.066 Uiso 1 1 calc R U . . .
H21C H 0.8286 0.4584 0.4962 0.066 Uiso 1 1 calc R U . . .
C22 C 0.9656(3) 0.58589(16) 0.2579(2) 0.0501(7) Uani 1 1 d . . . . .
H22A H 0.9078 0.5891 0.1875 0.075 Uiso 1 1 calc R U . . .
H22B H 1.0002 0.5434 0.2674 0.075 Uiso 1 1 calc R U . . .
H22C H 1.0244 0.6182 0.2660 0.075 Uiso 1 1 calc R U . . .
C23 C 0.8223(2) 0.73562(12) 0.4735(2) 0.0407(6) Uani 1 1 d . . . . .
H23A H 0.8858 0.7481 0.5365 0.061 Uiso 1 1 calc R U . . .
H23B H 0.7510 0.7381 0.4877 0.061 Uiso 1 1 calc R U . . .
H23C H 0.8184 0.7644 0.4156 0.061 Uiso 1 1 calc R U . . .
C24 C 0.56883(19) 0.47330(11) 0.62771(17) 0.0283(4) Uani 1 1 d . . . . .
O24 O 0.57730(15) 0.52725(8) 0.60441(13) 0.0353(4) Uani 1 1 d . . . . .
C25 C 0.6695(2) 0.37387(11) 0.6145(2) 0.0348(5) Uani 1 1 d . . . . .
O25 O 0.74298(16) 0.35881(9) 0.58645(16) 0.0464(5) Uani 1 1 d . . . . .
C26 C 0.4358(2) 0.38893(13) 0.7296(2) 0.0378(5) Uani 1 1 d . . . . .
H26A H 0.3681 0.4137 0.7082 0.045 Uiso 1 1 calc R U . . .
C27 C 0.5401(2) 0.40481(13) 0.8104(2) 0.0405(6) Uani 1 1 d . . . . .
H27A H 0.5537 0.4421 0.8525 0.049 Uiso 1 1 calc R U . . .
C28 C 0.6195(2) 0.35635(14) 0.8176(2) 0.0419(6) Uani 1 1 d . . . . .
H28A H 0.6957 0.3548 0.8652 0.050 Uiso 1 1 calc R U . . .
C29 C 0.5646(2) 0.31017(12) 0.7406(2) 0.0407(6) Uani 1 1 d . . . . .
H29A H 0.5985 0.2723 0.7272 0.049 Uiso 1 1 calc R U . . .
C30 C 0.4510(2) 0.32959(12) 0.6867(2) 0.0370(5) Uani 1 1 d . . . . .
H30A H 0.3953 0.3070 0.6320 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8608(3) 0.4897(2) 0.8725(3) 0.0656(9) Uani 1 1 d . . . . .
H40A H 0.8174 0.4625 0.8135 0.098 Uiso 1 1 calc R U . . .
H40B H 0.9366 0.4714 0.9072 0.098 Uiso 1 1 calc R U . . .
H40C H 0.8682 0.5324 0.8465 0.098 Uiso 1 1 calc R U . . .
C41 C 0.7999(2) 0.49394(14) 0.9496(2) 0.0443(6) Uani 1 1 d . . . . .
C42 C 0.7195(3) 0.54067(15) 0.9400(3) 0.0519(7) Uani 1 1 d . . . . .
H42A H 0.7050 0.5715 0.8857 0.062 Uiso 1 1 calc R U . . .
C43 C 0.6598(3) 0.54323(16) 1.0084(3) 0.0605(8) Uani 1 1 d . . . . .
H43A H 0.6042 0.5755 1.0004 0.073 Uiso 1 1 calc R U . . .
C44 C 0.6804(3) 0.49952(18) 1.0877(3) 0.0626(9) Uani 1 1 d . . . . .
H44A H 0.6397 0.5015 1.1348 0.075 Uiso 1 1 calc R U . . .
C45 C 0.7602(3) 0.45285(18) 1.0985(3) 0.0607(8) Uani 1 1 d . . . . .
H45A H 0.7746 0.4223 1.1532 0.073 Uiso 1 1 calc R U . . .
C46 C 0.8197(3) 0.45022(16) 1.0301(2) 0.0521(7) Uani 1 1 d . . . . .
H46A H 0.8751 0.4179 1.0386 0.063 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.050(2) . ?
Mg1 N3 2.0588(19) . ?
Mg1 O24 2.0668(17) . ?
Mg1 Fe1 2.5815(8) 3_666 ?
Mg1 C24 2.848(2) 3_666 ?
Fe1 C24 1.695(2) . ?
Fe1 C25 1.748(3) . ?
Fe1 C29 2.085(2) . ?
Fe1 C26 2.100(2) . ?
Fe1 C30 2.101(2) . ?
Fe1 C27 2.106(2) . ?
Fe1 C28 2.113(2) . ?
Fe1 Mg1 2.5815(8) 3_666 ?
N1 C1 1.325(3) . ?
N1 C6 1.437(3) . ?
C1 C2 1.409(3) . ?
C1 C4 1.510(3) . ?
C2 C3 1.400(3) . ?
C3 N3 1.338(3) . ?
C3 C5 1.517(3) . ?
N3 C15 1.437(3) . ?
C6 C11 1.396(3) . ?
C6 C7 1.399(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.506(4) . ?
C8 C9 1.386(4) . ?
C9 C10 1.375(4) . ?
C9 C13 1.509(4) . ?
C10 C11 1.396(4) . ?
C11 C14 1.508(4) . ?
C15 C16 1.402(3) . ?
C15 C20 1.403(3) . ?
C16 C17 1.391(4) . ?
C16 C21 1.504(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.381(4) . ?
C18 C22 1.517(4) . ?
C19 C20 1.395(3) . ?
C20 C23 1.512(4) . ?
C24 O24 1.191(3) . ?
C24 Mg1 2.848(2) 3_666 ?
C25 O25 1.158(3) . ?
C26 C30 1.417(4) . ?
C26 C27 1.423(4) . ?
C27 C28 1.403(4) . ?
C28 C29 1.416(4) . ?
C29 C30 1.416(4) . ?
C40 C41 1.500(4) . ?
C41 C42 1.380(4) . ?
C41 C46 1.383(4) . ?
C42 C43 1.385(5) . ?
C43 C44 1.369(5) . ?
C44 C45 1.372(5) . ?
C45 C46 1.382(5) . ?

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
N1 Mg1 N3 92.70(8) . . ?
N1 Mg1 O24 96.73(8) . . ?
N3 Mg1 O24 100.83(8) . . ?
N1 Mg1 Fe1 125.83(6) . 3_666 ?
N3 Mg1 Fe1 124.90(6) . 3_666 ?
O24 Mg1 Fe1 110.23(6) . 3_666 ?
N1 Mg1 C24 137.54(7) . 3_666 ?
N3 Mg1 C24 129.63(8) . 3_666 ?
O24 Mg1 C24 74.67(7) . 3_666 ?
Fe1 Mg1 C24 35.95(5) 3_666 3_666 ?
C24 Fe1 C25 92.14(11) . . ?
C24 Fe1 C29 168.81(11) . . ?
C25 Fe1 C29 94.97(11) . . ?
C24 Fe1 C26 107.79(11) . . ?
C25 Fe1 C26 159.64(11) . . ?
C29 Fe1 C26 66.04(10) . . ?
C24 Fe1 C30 140.35(11) . . ?
C25 Fe1 C30 120.77(11) . . ?
C29 Fe1 C30 39.53(11) . . ?
C26 Fe1 C30 39.41(10) . . ?
C24 Fe1 C27 103.60(11) . . ?
C25 Fe1 C27 140.40(12) . . ?
C29 Fe1 C27 65.56(11) . . ?
C26 Fe1 C27 39.54(10) . . ?
C30 Fe1 C27 66.04(10) . . ?
C24 Fe1 C28 130.08(11) . . ?
C25 Fe1 C28 104.38(11) . . ?
C29 Fe1 C28 39.43(11) . . ?
C26 Fe1 C28 66.12(10) . . ?
C30 Fe1 C28 66.37(10) . . ?
C27 Fe1 C28 38.86(11) . . ?
C24 Fe1 Mg1 80.63(8) . 3_666 ?
C25 Fe1 Mg1 86.80(8) . 3_666 ?
C29 Fe1 Mg1 108.36(8) . 3_666 ?
C26 Fe1 Mg1 92.22(7) . 3_666 ?
C30 Fe1 Mg1 79.94(7) . 3_666 ?
C27 Fe1 Mg1 131.14(8) . 3_666 ?
C28 Fe1 Mg1 145.66(8) . 3_666 ?
C1 N1 C6 117.79(19) . . ?
C1 N1 Mg1 120.88(16) . . ?
C6 N1 Mg1 121.03(14) . . ?
N1 C1 C2 123.9(2) . . ?
N1 C1 C4 119.7(2) . . ?
C2 C1 C4 116.4(2) . . ?
C3 C2 C1 129.7(2) . . ?
N3 C3 C2 124.1(2) . . ?
N3 C3 C5 119.3(2) . . ?
C2 C3 C5 116.6(2) . . ?
C3 N3 C15 117.97(19) . . ?
C3 N3 Mg1 119.29(15) . . ?
C15 N3 Mg1 122.47(15) . . ?
C11 C6 C7 120.6(2) . . ?
C11 C6 N1 120.7(2) . . ?
C7 C6 N1 118.8(2) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C12 120.7(2) . . ?
C6 C7 C12 120.9(2) . . ?
C9 C8 C7 122.1(3) . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 C13 120.9(3) . . ?
C8 C9 C13 120.7(3) . . ?
C9 C10 C11 121.9(3) . . ?
C10 C11 C6 118.7(2) . . ?
C10 C11 C14 119.3(2) . . ?
C6 C11 C14 122.0(2) . . ?
C16 C15 C20 120.1(2) . . ?
C16 C15 N3 120.1(2) . . ?
C20 C15 N3 119.8(2) . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 C21 120.3(2) . . ?
C15 C16 C21 120.8(2) . . ?
C18 C17 C16 121.9(2) . . ?
C19 C18 C17 118.2(2) . . ?
C19 C18 C22 121.2(3) . . ?
C17 C18 C22 120.6(3) . . ?
C18 C19 C20 122.1(2) . . ?
C19 C20 C15 118.8(2) . . ?
C19 C20 C23 119.8(2) . . ?
C15 C20 C23 121.4(2) . . ?
O24 C24 Fe1 176.5(2) . . ?
O24 C24 Mg1 119.48(16) . 3_666 ?
Fe1 C24 Mg1 63.42(7) . 3_666 ?
C24 O24 Mg1 164.69(17) . . ?
O25 C25 Fe1 176.1(2) . . ?
C30 C26 C27 107.7(2) . . ?
C30 C26 Fe1 70.33(14) . . ?
C27 C26 Fe1 70.46(14) . . ?
C28 C27 C26 108.8(2) . . ?
C28 C27 Fe1 70.83(15) . . ?
C26 C27 Fe1 69.99(14) . . ?
C27 C28 C29 107.2(2) . . ?
C27 C28 Fe1 70.31(14) . . ?
C29 C28 Fe1 69.21(14) . . ?
C30 C29 C28 109.1(2) . . ?
C30 C29 Fe1 70.85(14) . . ?
C28 C29 Fe1 71.35(14) . . ?
C29 C30 C26 107.3(2) . . ?
C29 C30 Fe1 69.62(14) . . ?
C26 C30 Fe1 70.26(14) . . ?
C42 C41 C46 118.1(3) . . ?
C42 C41 C40 120.6(3) . . ?
C46 C41 C40 121.2(3) . . ?
C41 C42 C43 120.9(3) . . ?
C44 C43 C42 120.3(3) . . ?
C43 C44 C45 119.6(3) . . ?
C44 C45 C46 120.1(3) . . ?
C45 C46 C41 121.0(3) . . ?

_refine_diff_density_max         0.266
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_3c
_database_code_depnum_ccdc_archive 'CCDC 1876800'
_audit_update_record             
;
2018-11-02 deposited with the CCDC.
2019-01-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H9 F4 Fe N O2'
_chemical_formula_sum            'C18 H9 F4 Fe N O2'
_chemical_formula_weight         403.11

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.5632(3)
_cell_length_b                   11.0014(5)
_cell_length_c                   16.3358(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1538.95(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1879
_cell_measurement_theta_min      3.0270
_cell_measurement_theta_max      28.1740

_exptl_crystal_description       blocks
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.481
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.320
_exptl_absorpt_coefficient_mu    1.038
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            3712
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.686
_diffrn_reflns_theta_max         28.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.730
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             2786
_reflns_number_gt                2595
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.557
_reflns_Friedel_fraction_max     0.611
_reflns_Friedel_fraction_full    0.792

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+0.5151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0107(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 898 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.032(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2786
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.24717(5) 0.23114(4) 0.14163(2) 0.02058(14) Uani 1 1 d . . . . .
C1 C 0.2289(3) 0.2386(3) 0.26363(16) 0.0197(7) Uani 1 1 d . . . . .
C2 C 0.2329(5) 0.3459(3) 0.30784(18) 0.0206(7) Uani 1 1 d . . . . .
F2 F 0.2426(3) 0.45420(16) 0.26805(10) 0.0292(4) Uani 1 1 d . . . . .
C3 C 0.2247(4) 0.3509(3) 0.39195(18) 0.0201(8) Uani 1 1 d . . . . .
F3 F 0.2316(3) 0.46141(16) 0.42865(10) 0.0286(5) Uani 1 1 d . . . . .
C4 C 0.2132(3) 0.2474(3) 0.43982(17) 0.0201(7) Uani 1 1 d . . . . .
C5 C 0.2030(4) 0.1396(3) 0.39641(19) 0.0224(8) Uani 1 1 d . . . . .
F5 F 0.1829(3) 0.03320(18) 0.43742(12) 0.0324(5) Uani 1 1 d . . . . .
C6 C 0.2094(4) 0.1362(3) 0.31249(19) 0.0212(8) Uani 1 1 d . . . . .
F6 F 0.1972(3) 0.02445(18) 0.27728(11) 0.0326(6) Uani 1 1 d . . . . .
C7 C 0.2145(3) 0.2511(3) 0.53125(18) 0.0207(7) Uani 1 1 d . . . . .
N8 N 0.3190(3) 0.1768(3) 0.56691(16) 0.0248(6) Uani 1 1 d . . . . .
C9 C 0.3243(4) 0.1804(3) 0.6490(2) 0.0278(8) Uani 1 1 d . . . . .
H9 H 0.397714 0.129471 0.675885 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2310(4) 0.2526(3) 0.69658(18) 0.0287(8) Uani 1 1 d . . . . .
H10 H 0.239617 0.250420 0.754538 0.034 Uiso 1 1 calc R U . . .
C11 C 0.1250(4) 0.3280(3) 0.6595(2) 0.0292(8) Uani 1 1 d . . . . .
H11 H 0.059245 0.379287 0.691089 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1161(4) 0.3275(3) 0.5744(2) 0.0249(8) Uani 1 1 d . . . . .
H12 H 0.044015 0.378480 0.546558 0.030 Uiso 1 1 calc R U . . .
C13 C 0.1676(4) 0.2395(5) 0.02074(19) 0.0415(11) Uani 1 1 d . . . . .
H13 H 0.234062 0.237704 -0.025800 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1183(5) 0.3450(4) 0.0634(2) 0.0375(10) Uani 1 1 d . . . . .
H14 H 0.144666 0.426509 0.049988 0.045 Uiso 1 1 calc R U . . .
C15 C 0.0243(4) 0.3080(3) 0.1286(2) 0.0275(9) Uani 1 1 d . . . . .
H15 H -0.023929 0.359836 0.167662 0.033 Uiso 1 1 calc R U . . .
C16 C 0.0134(4) 0.1785(3) 0.1265(2) 0.0274(8) Uani 1 1 d . . . . .
H16 H -0.042958 0.128861 0.163773 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1009(4) 0.1382(4) 0.0593(2) 0.0358(10) Uani 1 1 d . . . . .
H17 H 0.112934 0.055956 0.042685 0.043 Uiso 1 1 calc R U . . .
C18 C 0.4068(4) 0.3333(3) 0.1428(2) 0.0272(8) Uani 1 1 d . . . . .
O18 O 0.5128(3) 0.3959(2) 0.14170(19) 0.0411(7) Uani 1 1 d . . . . .
C19 C 0.3741(4) 0.1038(3) 0.1443(2) 0.0282(8) Uani 1 1 d . . . . .
O19 O 0.4568(3) 0.0232(3) 0.1431(2) 0.0450(7) 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 C18 1.770(4) . ?
Fe1 C19 1.774(4) . ?
Fe1 C1 2.001(3) . ?
Fe1 C13 2.091(3) . ?
Fe1 C15 2.098(3) . ?
Fe1 C16 2.099(3) . ?
Fe1 C14 2.102(4) . ?
Fe1 C17 2.103(4) . ?
C1 C2 1.385(4) . ?
C1 C6 1.390(4) . ?
C2 F2 1.360(3) . ?
C2 C3 1.377(4) . ?
C3 F3 1.357(3) . ?
C3 C4 1.385(4) . ?
C4 C5 1.384(4) . ?
C4 C7 1.494(4) . ?
C5 F5 1.360(4) . ?
C5 C6 1.373(4) . ?
C6 F6 1.361(4) . ?
C7 N8 1.345(4) . ?
C7 C12 1.383(5) . ?
N8 C9 1.343(4) . ?
C9 C10 1.368(5) . ?
C10 C11 1.371(5) . ?
C11 C12 1.392(5) . ?
C13 C17 1.402(6) . ?
C13 C14 1.419(6) . ?
C14 C15 1.396(5) . ?
C15 C16 1.427(5) . ?
C16 C17 1.401(5) . ?
C18 O18 1.139(4) . ?
C19 O19 1.135(4) . ?

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
C18 Fe1 C19 91.60(16) . . ?
C18 Fe1 C1 91.37(15) . . ?
C19 Fe1 C1 93.20(15) . . ?
C18 Fe1 C13 103.54(18) . . ?
C19 Fe1 C13 104.92(18) . . ?
C1 Fe1 C13 155.98(14) . . ?
C18 Fe1 C15 116.60(15) . . ?
C19 Fe1 C15 151.43(15) . . ?
C1 Fe1 C15 90.75(13) . . ?
C13 Fe1 C15 65.82(15) . . ?
C18 Fe1 C16 155.95(15) . . ?
C19 Fe1 C16 111.71(15) . . ?
C1 Fe1 C16 93.10(13) . . ?
C13 Fe1 C16 65.78(14) . . ?
C15 Fe1 C16 39.77(13) . . ?
C18 Fe1 C14 91.91(17) . . ?
C19 Fe1 C14 143.83(17) . . ?
C1 Fe1 C14 122.68(15) . . ?
C13 Fe1 C14 39.55(17) . . ?
C15 Fe1 C14 38.84(15) . . ?
C16 Fe1 C14 65.92(15) . . ?
C18 Fe1 C17 140.87(17) . . ?
C19 Fe1 C17 89.82(16) . . ?
C1 Fe1 C17 127.60(15) . . ?
C13 Fe1 C17 39.04(17) . . ?
C15 Fe1 C17 65.76(15) . . ?
C16 Fe1 C17 38.95(14) . . ?
C14 Fe1 C17 65.71(16) . . ?
C2 C1 C6 113.2(2) . . ?
C2 C1 Fe1 123.5(2) . . ?
C6 C1 Fe1 123.2(2) . . ?
F2 C2 C3 116.5(3) . . ?
F2 C2 C1 120.0(2) . . ?
C3 C2 C1 123.6(3) . . ?
F3 C3 C2 118.3(3) . . ?
F3 C3 C4 119.4(3) . . ?
C2 C3 C4 122.3(3) . . ?
C5 C4 C3 114.8(3) . . ?
C5 C4 C7 122.4(3) . . ?
C3 C4 C7 122.8(3) . . ?
F5 C5 C6 118.3(3) . . ?
F5 C5 C4 119.5(3) . . ?
C6 C5 C4 122.2(3) . . ?
F6 C6 C5 116.3(3) . . ?
F6 C6 C1 119.9(3) . . ?
C5 C6 C1 123.8(3) . . ?
N8 C7 C12 123.6(3) . . ?
N8 C7 C4 114.9(3) . . ?
C12 C7 C4 121.4(3) . . ?
C9 N8 C7 115.9(3) . . ?
N8 C9 C10 124.4(3) . . ?
C9 C10 C11 119.1(3) . . ?
C10 C11 C12 118.4(3) . . ?
C7 C12 C11 118.5(3) . . ?
C17 C13 C14 108.0(3) . . ?
C17 C13 Fe1 70.9(2) . . ?
C14 C13 Fe1 70.6(2) . . ?
C15 C14 C13 107.9(4) . . ?
C15 C14 Fe1 70.4(2) . . ?
C13 C14 Fe1 69.8(2) . . ?
C14 C15 C16 108.1(4) . . ?
C14 C15 Fe1 70.7(2) . . ?
C16 C15 Fe1 70.1(2) . . ?
C17 C16 C15 107.5(4) . . ?
C17 C16 Fe1 70.7(2) . . ?
C15 C16 Fe1 70.1(2) . . ?
C16 C17 C13 108.5(4) . . ?
C16 C17 Fe1 70.3(2) . . ?
C13 C17 Fe1 70.0(2) . . ?
O18 C18 Fe1 177.3(3) . . ?
O19 C19 Fe1 177.5(4) . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.050

